BEGIN IONS TITLE=CCMSLIB00017390009 PEPMASS=621.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholyl-a-alanine-amino-butyrate_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C35H60N2O7/c1-8-28(33(43)44-24(19-31(41)42)20-37(5,6)7)36-30(40)12-9-21(2)25-10-11-26-32-27(14-16-35(25,26)4)34(3)15-13-23(38)17-22(34)18-29(32)39/h21-29,32,38-39H,8-20H2,1-7H3,(H-,36,40,41,42)/t21-,22+,23-,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=LVUGXDZRAHHBPJ-JDKXNYAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390009 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390009 SCANS=34223 50.499901 4594.910156 54.37698 11324.259766 56.050331 8569.919922 58.066132 16367.269531 60.081619 144005.875 61.160641 9367.919922 62.779831 5580.399902 67.054962 9979.179688 69.049583 76473.5 69.053391 8915.019531 71.028572 6499.919922 72.04512 8972.19043 79.054657 5547.470215 81.070396 25037.320312 84.044838 18033.189453 85.028976 86335.882812 85.065132 6429.109863 86.060608 148488.0 86.097122 15740.80957 87.044418 20642.140625 87.064102 16759.589844 87.100243 6019.77002 88.340912 5487.740234 91.055092 6988.330078 92.518143 5966.529785 92.548439 39780.238281 92.554947 19275.070312 93.07019 21771.410156 95.085876 24494.759766 100.076141 7045.319824 102.09166 115082.359375 103.032433 9246.759766 103.039307 308786.25 103.044617 5645.959961 104.070938 53837.230469 105.070107 22492.349609 105.293472 5737.25 107.085693 23014.599609 109.101517 7644.089844 112.075867 159529.09375 113.079063 45231.378906 113.107513 60959.640625 114.083504 10636.830078 114.091599 164201.84375 114.110817 21938.910156 115.086723 109363.84375 115.094948 59792.699219 116.089996 23609.609375 119.086052 30241.919922 121.101387 23426.560547 123.000183 6263.22998 123.091438 6384.540039 124.190498 7574.310059 129.102249 47281.871094 130.105545 11865.349609 131.085068 9927.389648 131.117676 49831.039062 132.12146 12163.660156 133.100937 36517.890625 135.116669 25050.810547 143.085754 9881.580078 145.098679 20410.550781 147.116928 31186.580078 149.132492 20434.279297 156.065247 18809.480469 157.133286 24398.150391 159.11647 26799.740234 161.132263 27087.0 162.112228 2828200.0 163.111115 18780.910156 163.148026 12011.5 171.115524 7088.25 173.131714 12096.69043 174.160522 12792.370117 175.111618 11949.570312 175.147903 26430.470703 175.162552 6172.870117 177.127289 40973.019531 183.113068 20600.730469 185.131317 6948.629883 186.112915 33456.148438 187.147156 10883.25 189.164078 8620.269531 191.141724 8064.640137 197.133179 7394.290039 199.14798 13254.879883 201.163361 20357.869141 211.148041 13113.980469 213.164261 9596.049805 215.178848 17001.830078 225.163132 7817.689941 227.180527 8165.850098 228.171158 6624.859863 229.157623 11253.0 246.181076 13324.070312 255.208221 8894.410156 266.174652 9258.509766 280.188019 6955.589844 321.256775 26213.119141 339.267395 22082.900391 340.269287 10510.700195 341.272491 11300.530273 416.905884 6821.200195 442.331512 36527.488281 469.37619 16766.320312 470.379181 20576.089844 471.385559 89650.882812 487.387482 15397.129883 488.39035 54335.730469 489.395386 180298.75 505.387451 16657.560547 506.400787 9220.55957 507.403015 27221.070312 532.435486 22476.490234 549.442078 27008.820312 550.447998 141804.3125 621.445374 1500863.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390010 PEPMASS=621.449 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholyl-a-alanine-amino-butyrate_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C35H60N2O7/c1-8-28(33(43)44-24(19-31(41)42)20-37(5,6)7)36-30(40)12-9-21(2)25-10-11-26-32-27(14-16-35(25,26)4)34(3)15-13-23(38)17-22(34)18-29(32)39/h21-29,32,38-39H,8-20H2,1-7H3,(H-,36,40,41,42)/t21-,22+,23-,24?,25-,26+,27+,28?,29-,32+,34+,35-/m1/s1 INCHIAUX=LVUGXDZRAHHBPJ-JDKXNYAASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390010 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390010 SCANS=34224 61.40818 4045.01001 65.047188 12446.990234 65.466003 4143.540039 67.044563 11074.009766 67.048424 23695.179688 67.05497 11578.660156 68.050423 4870.810059 69.034157 19309.240234 79.054733 6595.22998 81.070473 22152.359375 83.086052 5454.910156 84.051247 4063.360107 84.171967 5042.47998 85.065247 22253.919922 85.076607 5540.180176 86.060547 654578.5 87.039108 8994.240234 87.044548 284841.34375 87.050133 6131.970215 91.054642 10517.389648 92.549896 26320.869141 93.070328 18233.529297 95.085938 23710.179688 105.070229 21250.490234 107.085838 30540.960938 109.101433 14888.269531 110.096588 23933.369141 112.075974 7740.75 117.069893 8175.310059 119.085999 27881.330078 120.900368 4348.560059 121.101227 25440.570312 122.35125 4741.47998 123.081596 4221.790039 123.091873 7190.049805 124.075783 4691.839844 125.096237 4664.680176 126.09201 4785.529785 127.075523 16463.939453 127.461533 4880.350098 129.102356 30346.929688 131.08551 19106.400391 133.101212 31343.730469 135.107712 4290.200195 135.116501 29093.990234 137.457336 5473.709961 143.085724 18539.710938 144.101791 179075.546875 145.049423 40091.519531 145.085831 97364.15625 145.100632 35707.648438 147.116699 32039.740234 149.132492 23487.060547 153.102051 112220.382812 154.086029 179775.21875 155.085602 8151.149902 157.101501 16462.75 159.116394 40148.230469 161.132065 41987.511719 162.075623 42201.089844 162.112213 198379.453125 162.125793 10106.339844 163.099396 5006.950195 163.110657 21845.630859 163.148117 7532.299805 168.101883 14718.519531 169.100983 11560.69043 171.112656 66334.289062 172.096359 7040.370117 173.132629 19573.900391 175.111771 14748.209961 175.147476 25669.179688 177.127274 40347.921875 183.117111 14472.669922 185.132736 19431.419922 187.147888 11592.269531 189.127792 13460.469727 189.1633 9982.709961 191.142517 12247.370117 197.132416 14469.450195 199.14743 27107.189453 201.123123 13078.280273 201.163422 43253.660156 203.142014 7016.930176 209.9552 4773.779785 211.148575 24006.779297 212.127808 6810.649902 213.163712 23789.169922 215.17897 28841.769531 217.159225 11148.19043 225.163788 15966.709961 227.179886 12560.5 229.11972 83560.5625 229.154205 450736.09375 229.193329 11606.150391 230.103394 120869.539062 230.138229 498080.625 231.172241 6879.140137 239.179337 39246.039062 241.194534 6109.399902 243.175323 6081.629883 243.209747 7038.129883 247.127884 23329.519531 247.164856 112754.226562 253.193787 8334.5 254.201767 29250.199219 255.210663 9950.099609 257.18988 11202.700195 265.195953 5608.299805 311.271667 5789.77002 321.25708 67071.710938 338.283813 30642.880859 339.2677 165861.4375 387.372986 4775.399902 406.312958 6816.450195 424.32074 45216.289062 442.330109 15483.44043 500.02063 5701.0 509.372742 41503.269531 527.38092 29722.310547 567.416687 23419.169922 585.427185 270417.9375 603.437439 440277.375 604.429688 5593.240234 621.446533 34457.121094 END IONS BEGIN IONS TITLE=CCMSLIB00017390011 PEPMASS=248.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Hydroxybutyric acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3 INCHIAUX=UEFRDQSMQXDWTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390011 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390011 SCANS=34225 60.08147 5241.910156 62.039021 966.349976 69.033882 1130.48999 75.995712 1096.069946 80.764259 1000.47998 85.028992 44141.679688 87.044708 1856.98999 92.551117 2935.459961 98.975563 1417.800049 103.039299 25268.820312 110.983597 1240.719971 111.091309 1296.140015 117.840286 1282.130005 134.996658 2330.949951 135.953125 1290.060059 144.101028 2778.290039 145.049362 2611.570068 150.991119 1561.310059 160.028076 1391.449951 162.112228 11944.820312 170.165421 1674.170044 179.022614 5021.740234 189.075607 9675.919922 197.03331 2991.139893 207.017532 3412.639893 219.292007 1300.140015 224.927704 2186.01001 224.994888 1774.079956 248.148849 74146.507812 END IONS BEGIN IONS TITLE=CCMSLIB00017390012 PEPMASS=248.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Hydroxybutyric acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3 INCHIAUX=UEFRDQSMQXDWTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390012 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390012 SCANS=34226 56.965561 2116.290039 60.081669 7317.359863 65.982407 1128.199951 67.205093 1142.829956 67.692574 1174.609985 69.034271 8859.959961 79.206093 1240.670044 84.960091 2234.580078 85.028976 20045.900391 87.044533 2733.77002 89.587669 1191.609985 92.549309 2842.939941 100.991051 3094.790039 102.09153 8012.5 103.039291 94243.4375 103.049362 2210.590088 116.984413 1505.119995 119.00174 3069.120117 120.958946 1250.619995 121.966141 4353.0 132.859726 1238.48999 134.01181 1793.0 152.050064 2123.620117 160.027954 3866.580078 161.011826 1472.209961 162.034088 2639.679932 162.112259 79356.703125 178.984253 1810.290039 179.022476 5156.310059 180.044052 4833.779785 183.945984 1425.390015 189.007248 3129.399902 189.075958 7870.540039 190.99707 1297.27002 197.032623 3337.870117 207.017532 4618.209961 239.331375 1499.140015 248.095322 2037.540039 248.148788 168165.34375 257.800995 1303.300049 END IONS BEGIN IONS TITLE=CCMSLIB00017390013 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390013 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390013 SCANS=34227 60.07888 1427.359985 60.081638 16376.040039 61.904442 875.22998 85.029053 13117.55957 92.550697 2559.429932 102.091667 13377.820312 103.039299 48362.710938 103.046158 2560.340088 121.226212 1182.130005 131.593521 1036.420044 138.992477 1727.380005 162.11232 229809.734375 162.124435 5471.299805 182.874695 1205.079956 184.500443 1185.130005 END IONS BEGIN IONS TITLE=CCMSLIB00017390014 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390014 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390014 SCANS=34228 56.94408 3894.459961 56.965691 7273.419922 57.034302 59518.359375 58.06636 61802.320312 59.073662 34286.191406 60.081619 979033.8125 71.424377 4269.709961 72.620911 4834.02002 84.952766 6789.910156 84.960274 487160.5 84.964333 8872.299805 85.028961 876763.0 92.549171 10981.549805 102.091698 923246.9375 102.970543 110963.359375 102.977043 9507.780273 103.025017 19309.990234 103.028259 12064.25 103.039307 3060822.25 103.053383 22331.519531 116.002083 6363.97998 120.981056 45710.238281 121.0495 17016.869141 125.986382 25192.810547 134.011963 8040.25 143.996872 74635.421875 144.741745 5722.009766 154.133804 14429.820312 161.113586 6361.959961 162.007538 26684.939453 162.05127 8065.509766 162.067444 11794.290039 162.112289 12709513.0 162.123016 168435.28125 162.134094 73654.851562 162.140503 87768.3125 162.156479 18365.830078 162.165787 15318.589844 163.122467 4722.549805 170.165314 7928.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390015 PEPMASS=338.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ferulic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)ccc1O INCHI=InChI=1S/C17H23NO6/c1-18(2,3)11-13(10-16(20)21)24-17(22)8-6-12-5-7-14(19)15(9-12)23-4/h5-9,13H,10-11H2,1-4H3,(H-,19,20,21,22) INCHIAUX=KTVJIVAVRXOCQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390015 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390015 SCANS=34229 57.03418 13904.040039 58.065849 8598.089844 60.079182 2617.159912 60.0816 28608.849609 69.770157 3430.699951 73.754753 3272.26001 73.971512 2645.76001 79.054863 2889.830078 79.200844 3208.5 84.538681 3265.409912 85.028976 179055.859375 85.033409 2811.169922 89.039017 9219.549805 91.054787 28122.130859 92.550621 19936.570312 95.049599 11255.280273 100.737549 3235.919922 102.091743 63248.261719 103.039841 3538.51001 103.054642 30181.089844 105.070198 6359.109863 106.041656 3726.699951 117.033569 42907.28125 119.049347 11754.870117 121.064613 14597.299805 123.044151 20673.849609 123.09182 10527.700195 124.049667 3278.870117 128.877502 2864.699951 129.070236 5879.990234 129.102295 63299.121094 131.049164 19921.589844 133.028244 3080.800049 134.036316 4469.27002 135.043655 5360.350098 137.059647 13928.080078 142.13385 16363.269531 143.137558 14671.280273 144.101807 8721.030273 145.028305 228586.5625 145.040039 8130.560059 145.064667 3915.800049 147.043793 24222.630859 149.059662 38197.519531 151.075256 8394.230469 153.054428 5092.839844 154.058609 3614.679932 155.059814 4526.669922 157.064667 7628.839844 162.030853 17988.660156 163.038452 11509.070312 165.054123 11171.980469 166.0867 3275.429932 173.05867 6137.0 175.049896 8566.669922 177.054428 497948.65625 180.041306 3853.389893 186.056152 4901.259766 193.0495 169405.8125 193.067505 5008.75 194.057953 5427.810059 195.065018 44357.160156 201.054504 8084.680176 207.065857 5112.609863 207.11116 5405.910156 208.796585 3075.870117 219.065582 11179.509766 222.112305 19263.519531 261.075378 530723.875 267.135284 3428.939941 267.170105 13798.80957 275.136292 4323.419922 279.062317 14566.290039 279.085724 920322.125 293.141663 5464.040039 338.159241 1189174.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390016 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390016 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390016 SCANS=34230 57.03426 71241.6875 57.777828 6026.709961 58.066341 82073.859375 59.073669 47383.859375 60.081581 1464596.75 61.029289 7848.350098 84.960213 36380.820312 85.023529 16511.939453 85.024948 19994.720703 85.028908 1310739.625 85.18264 7233.240234 92.549507 21028.179688 100.112556 7407.109863 101.602127 7450.879883 102.09166 1346637.75 102.970757 7855.319824 103.024857 33386.5 103.039253 4414855.5 103.053284 20467.550781 121.049721 30052.429688 154.133759 19580.589844 161.118103 7462.370117 162.053787 8264.620117 162.059128 16461.880859 162.068604 24493.330078 162.07576 42633.390625 162.084015 141187.96875 162.089828 120309.96875 162.112213 18903662.0 162.134094 86255.132812 162.140488 118125.59375 162.14859 47951.121094 162.156937 19717.570312 170.163803 8780.19043 END IONS BEGIN IONS TITLE=CCMSLIB00017390017 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390017 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390017 SCANS=34231 50.812809 958.369995 54.549339 960.940002 57.034241 2945.560059 57.23991 1042.640015 58.066311 3222.219971 59.073898 1018.669983 60.0816 61598.359375 60.084709 2597.570068 67.52639 1099.579956 67.865921 1034.48999 69.992233 1065.26001 79.165787 1225.439941 79.643494 1116.959961 82.02478 1175.050049 82.238564 1168.47998 85.028931 54617.179688 85.034241 2088.530029 88.915024 1016.219971 92.551048 2180.090088 102.091667 55676.691406 103.039284 181374.453125 121.050323 1740.579956 121.063812 1712.670044 125.469437 1424.119995 138.992264 1370.050049 144.065201 2189.47998 144.533249 1308.189941 162.054413 1799.969971 162.08461 5831.700195 162.112259 873807.9375 162.140732 5802.629883 167.149872 1184.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390018 PEPMASS=332.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)NCCc1c[nH]c2ccc(O)cc12)C(=O)N(C)C INCHI=InChI=1S/C18H25N3O3/c1-12(18(24)21(2)3)4-7-17(23)19-9-8-13-11-20-16-6-5-14(22)10-15(13)16/h5-6,10-12,20,22H,4,7-9H2,1-3H3,(H,19,23) INCHIAUX=KSACJJNYDCHXHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390018 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390018 SCANS=34232 55.055229 5031.379883 58.065979 34076.308594 60.39624 3346.469971 60.77494 3831.889893 62.268211 3480.639893 64.265198 3794.560059 72.04512 334946.75 72.048462 4394.459961 83.04969 13076.889648 84.081482 24639.179688 85.065369 6919.890137 85.07637 10507.709961 86.091637 7922.310059 86.097008 221745.8125 86.101173 3910.919922 92.549149 6864.069824 100.076218 38193.378906 103.116501 8368.139648 103.123367 203237.828125 105.070374 8977.549805 110.060287 10825.089844 110.096748 32235.240234 111.044197 8049.040039 111.080513 5519.589844 112.084152 5400.180176 112.112556 5653.040039 114.09166 23088.380859 115.054543 64152.570312 117.057419 34860.78125 117.069901 4838.819824 126.091553 6303.52002 128.070908 7907.160156 128.107056 2177345.5 128.115036 33400.070312 128.117325 31096.550781 128.123199 7149.470215 128.126511 10162.610352 129.10228 163599.640625 129.112 7702.279785 130.065842 6400.279785 130.105835 68519.640625 131.049026 6538.430176 131.107727 24055.869141 132.080765 167733.609375 133.064896 24086.339844 138.091263 18150.519531 142.065262 25069.980469 143.072708 11656.709961 146.060226 17628.580078 148.075638 5845.990234 154.08606 103286.796875 155.117859 13086.040039 156.075226 19761.789062 156.080475 11578.389648 156.101837 2752814.75 156.128296 20674.939453 156.149323 99258.3125 158.089188 5051.759766 159.067703 18678.699219 160.047638 38439.070312 160.053589 15666.740234 160.075531 4930684.5 160.097534 33985.171875 160.102966 36540.390625 161.07872 12960.110352 168.148727 7753.620117 170.116852 7334.220215 172.121567 4107.149902 173.127258 23172.070312 173.176407 6134.689941 175.085312 7494.180176 175.162994 6344.120117 176.099243 6143.620117 177.101944 38014.75 185.070969 15357.30957 186.054474 6803.189941 186.138275 5829.620117 187.086884 10520.75 188.081284 5743.790039 188.106857 7646.950195 189.066437 5087.169922 196.075363 7370.0 198.092224 5069.410156 198.112488 5670.209961 203.081024 12803.570312 203.147263 6156.390137 204.149582 7605.950195 214.143768 21705.869141 215.146576 43398.449219 216.125244 8120.149902 216.149048 66907.320312 224.107101 21371.839844 226.122513 14731.0 230.128876 49677.929688 240.100861 6009.299805 241.132996 6866.959961 242.129059 64744.289062 251.117676 5379.220215 252.102707 5371.709961 259.145325 29186.699219 259.201202 10172.360352 260.206146 25187.949219 261.180939 7857.100098 261.20639 57745.558594 269.128265 146489.5 269.157715 7498.620117 270.111786 37910.449219 287.072723 6971.0 287.13858 1237055.625 287.184082 81674.007812 314.18515 35164.101562 315.170471 4903.080078 332.19632 297301.8125 332.243439 421119.75 332.275665 5733.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390021 PEPMASS=330.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_hex-3-enedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC=CCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H23N3O3/c1-21(2)18(24)6-4-3-5-17(23)19-10-9-13-12-20-16-8-7-14(22)11-15(13)16/h3-4,7-8,11-12,20,22H,5-6,9-10H2,1-2H3,(H,19,23) INCHIAUX=XDFOWQWPLLXNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390021 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390021 SCANS=34235 53.535179 8135.109863 55.055199 18203.339844 56.014141 15205.610352 58.063251 11673.160156 58.06599 154428.265625 60.25576 4653.540039 64.799332 6867.529785 69.070587 50445.089844 69.747993 4694.77002 72.045158 111580.632812 72.081543 6465.850098 79.054817 17509.619141 81.070442 17363.679688 83.086151 156055.796875 84.044991 20648.169922 84.081398 150806.4375 84.085854 3837.810059 86.091667 11568.410156 86.096992 338960.5625 86.100883 7634.97998 92.551758 24662.060547 93.070343 16832.259766 95.086327 8339.599609 96.081177 46016.039062 97.065224 23158.75 99.080971 8827.530273 103.123421 42613.640625 105.070061 10504.589844 110.096832 68788.25 111.080719 235214.03125 115.054321 51009.011719 117.057442 25132.539062 124.075821 59393.039062 124.112213 9442.589844 125.059723 77137.726562 126.091393 72182.0 128.106979 50236.960938 129.065216 7103.109863 129.082031 43805.671875 129.10228 5462353.5 129.118225 36079.910156 129.122116 37590.5 129.128006 14531.459961 132.080673 113365.15625 133.065002 24409.029297 138.0914 57585.429688 139.075317 72153.25 142.06543 26630.880859 142.086136 62356.871094 142.122528 53293.359375 143.070206 172338.125 146.06012 5554.910156 148.075516 10411.370117 152.107788 11452.75 154.086029 129306.71875 154.12262 10067.209961 156.101883 117147.21875 156.138794 8918.580078 156.149567 30377.939453 157.085815 190748.890625 159.067627 12541.639648 160.047745 22630.939453 160.054489 9015.849609 160.075531 2449222.25 160.111023 7880.009766 168.101639 24652.630859 170.11734 438648.15625 171.112686 171969.21875 174.159912 182419.84375 175.09639 398822.15625 177.101517 21536.910156 182.117401 88900.023438 184.133057 435345.15625 186.111313 7099.22998 196.133087 302513.34375 198.093155 6307.549805 202.128754 5663.879883 202.143478 345422.5625 202.162796 11950.25 203.081116 22800.539062 208.162888 5558.919922 214.101044 31379.099609 214.109222 20301.980469 214.143494 3756874.75 214.177658 16873.589844 214.186371 25702.800781 226.086105 10205.450195 236.069122 5523.759766 240.101105 6394.370117 242.174393 7444.759766 243.112122 20010.949219 259.14502 17721.019531 259.201263 2486204.5 267.112427 16474.419922 271.142609 9526.870117 285.123016 21155.960938 285.180603 111159.976562 301.15332 7681.450195 312.170135 133494.515625 313.153809 20236.589844 315.910919 5613.089844 330.119904 7100.060059 330.180298 269711.71875 330.238037 778989.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017390022 PEPMASS=416.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C24H37N3O3/c1-27(2)24(30)12-10-8-6-4-3-5-7-9-11-23(29)25-16-15-19-18-26-22-14-13-20(28)17-21(19)22/h13-14,17-18,26,28H,3-12,15-16H2,1-2H3,(H,25,29) INCHIAUX=JBFRLPUEWGDQHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390022 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390022 SCANS=34236 54.266121 1468.25 56.101479 1251.839966 57.008228 1177.459961 58.25367 1291.650024 92.550613 9731.169922 115.054527 2571.0 129.102097 3325.26001 132.080475 4345.879883 149.131363 1743.069946 160.061752 3119.129883 160.075577 136494.375 166.158875 15409.769531 177.102036 5485.669922 212.164658 11218.530273 240.028076 2174.100098 240.195587 20104.669922 257.22168 1785.569946 268.332336 1699.439941 353.223083 2360.02002 371.232178 13693.679688 398.279053 5455.47998 399.26297 2200.040039 416.290527 23500.650391 END IONS BEGIN IONS TITLE=CCMSLIB00017390023 PEPMASS=416.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C24H37N3O3/c1-27(2)24(30)12-10-8-6-4-3-5-7-9-11-23(29)25-16-15-19-18-26-22-14-13-20(28)17-21(19)22/h13-14,17-18,26,28H,3-12,15-16H2,1-2H3,(H,25,29) INCHIAUX=JBFRLPUEWGDQHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390023 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390023 SCANS=34237 50.504829 1405.780029 55.055038 2242.439941 58.065941 2964.939941 64.690887 1573.150024 67.170151 1594.109985 67.186737 1676.910034 69.070633 3158.860107 69.438637 1398.569946 70.228867 1581.920044 72.045097 17623.210938 81.070427 2381.409912 83.08593 3769.72998 84.081306 1882.939941 86.097061 28815.349609 92.549294 8340.480469 95.085983 4732.359863 97.065224 2477.580078 97.101334 2229.48999 103.123169 2218.820068 105.069931 3946.459961 107.085693 3722.27002 109.101868 2066.550049 111.081123 1832.680054 114.09156 4361.129883 115.054573 12682.730469 117.057373 8443.379883 121.101318 3594.330078 128.107025 4884.0 129.102325 27454.369141 132.080734 31983.980469 133.064194 4138.700195 142.065063 4530.669922 142.122772 3705.780029 143.073059 3093.689941 146.060028 8076.339844 148.075562 5507.72998 149.13266 4586.930176 159.067841 7964.620117 160.04776 7270.709961 160.054474 4007.330078 160.075516 991983.75 160.102844 7398.350098 163.147614 4434.549805 166.159256 5966.72998 167.143265 2564.100098 174.159882 7771.569824 175.086472 5082.879883 177.102066 34943.28125 180.174927 5220.52002 187.08609 12017.860352 198.091812 2808.040039 200.070358 2026.079956 208.504593 2177.310059 212.165039 20530.529297 212.200424 31135.029297 229.09697 7628.049805 235.671753 3297.48999 239.081314 6245.540039 239.21312 2595.469971 240.176346 2970.110107 240.195343 139441.171875 245.174728 3075.969971 247.107391 12840.530273 257.092255 12428.009766 257.222382 6406.839844 266.211212 32704.539062 270.655731 3762.949951 275.10199 13947.040039 284.190094 3443.030029 284.221558 85868.109375 293.18457 4158.390137 299.238617 3920.77002 300.243164 4873.620117 311.268585 8112.430176 326.211212 5849.660156 329.279388 72199.1875 329.311096 1979.0 344.296295 2031.310059 345.299652 5130.279785 353.222595 13584.540039 354.206421 4532.169922 371.231934 73425.921875 381.238739 8294.879883 382.305084 8111.830078 398.279419 19674.490234 399.263153 2871.669922 400.316101 19870.980469 416.289978 145967.59375 426.295349 16738.470703 436.509155 2334.350098 END IONS BEGIN IONS TITLE=CCMSLIB00017390024 PEPMASS=416.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C24H37N3O3/c1-27(2)24(30)12-10-8-6-4-3-5-7-9-11-23(29)25-16-15-19-18-26-22-14-13-20(28)17-21(19)22/h13-14,17-18,26,28H,3-12,15-16H2,1-2H3,(H,25,29) INCHIAUX=JBFRLPUEWGDQHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390024 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390024 SCANS=34238 57.758499 1353.140015 61.180618 1271.76001 78.653343 1474.390015 84.697128 1441.790039 92.551353 3497.350098 107.08596 1865.650024 111.389374 1525.930054 111.39698 1769.050049 126.404213 1483.73999 129.102463 3621.899902 132.08075 4970.509766 146.059601 2031.599976 160.075623 162651.421875 161.728577 1663.73999 166.158981 14309.929688 174.319016 1694.530029 175.086624 2225.72998 177.102219 6017.240234 212.164322 19233.25 213.540833 1712.660034 240.195312 22502.720703 353.222778 2064.120117 354.205963 1880.699951 371.232574 20670.830078 398.278717 5871.819824 407.118896 1998.51001 416.289948 27304.769531 END IONS BEGIN IONS TITLE=CCMSLIB00017390025 PEPMASS=332.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H25N3O3/c1-12(4-7-17(23)21(2)3)18(24)19-9-8-13-11-20-16-6-5-14(22)10-15(13)16/h5-6,10-12,20,22H,4,7-9H2,1-3H3,(H,19,24) INCHIAUX=JBPBJVBOMYYOHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390025 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390025 SCANS=34239 55.055229 5031.379883 58.065979 34076.308594 60.39624 3346.469971 60.77494 3831.889893 62.268211 3480.639893 64.265198 3794.560059 72.04512 334946.75 72.048462 4394.459961 83.04969 13076.889648 84.081482 24639.179688 85.065369 6919.890137 85.07637 10507.709961 86.091637 7922.310059 86.097008 221745.8125 86.101173 3910.919922 92.549149 6864.069824 100.076218 38193.378906 103.116501 8368.139648 103.123367 203237.828125 105.070374 8977.549805 110.060287 10825.089844 110.096748 32235.240234 111.044197 8049.040039 111.080513 5519.589844 112.084152 5400.180176 112.112556 5653.040039 114.09166 23088.380859 115.054543 64152.570312 117.057419 34860.78125 117.069901 4838.819824 126.091553 6303.52002 128.070908 7907.160156 128.107056 2177345.5 128.115036 33400.070312 128.117325 31096.550781 128.123199 7149.470215 128.126511 10162.610352 129.10228 163599.640625 129.112 7702.279785 130.065842 6400.279785 130.105835 68519.640625 131.049026 6538.430176 131.107727 24055.869141 132.080765 167733.609375 133.064896 24086.339844 138.091263 18150.519531 142.065262 25069.980469 143.072708 11656.709961 146.060226 17628.580078 148.075638 5845.990234 154.08606 103286.796875 155.117859 13086.040039 156.075226 19761.789062 156.080475 11578.389648 156.101837 2752814.75 156.128296 20674.939453 156.149323 99258.3125 158.089188 5051.759766 159.067703 18678.699219 160.047638 38439.070312 160.053589 15666.740234 160.075531 4930684.5 160.097534 33985.171875 160.102966 36540.390625 161.07872 12960.110352 168.148727 7753.620117 170.116852 7334.220215 172.121567 4107.149902 173.127258 23172.070312 173.176407 6134.689941 175.085312 7494.180176 175.162994 6344.120117 176.099243 6143.620117 177.101944 38014.75 185.070969 15357.30957 186.054474 6803.189941 186.138275 5829.620117 187.086884 10520.75 188.081284 5743.790039 188.106857 7646.950195 189.066437 5087.169922 196.075363 7370.0 198.092224 5069.410156 198.112488 5670.209961 203.081024 12803.570312 203.147263 6156.390137 204.149582 7605.950195 214.143768 21705.869141 215.146576 43398.449219 216.125244 8120.149902 216.149048 66907.320312 224.107101 21371.839844 226.122513 14731.0 230.128876 49677.929688 240.100861 6009.299805 241.132996 6866.959961 242.129059 64744.289062 251.117676 5379.220215 252.102707 5371.709961 259.145325 29186.699219 259.201202 10172.360352 260.206146 25187.949219 261.180939 7857.100098 261.20639 57745.558594 269.128265 146489.5 269.157715 7498.620117 270.111786 37910.449219 287.072723 6971.0 287.13858 1237055.625 287.184082 81674.007812 314.18515 35164.101562 315.170471 4903.080078 332.19632 297301.8125 332.243439 421119.75 332.275665 5733.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390027 PEPMASS=332.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)NCCc1c[nH]c2ccc(O)cc12)CC(=O)N(C)C INCHI=InChI=1S/C18H25N3O3/c1-12(9-18(24)21(2)3)8-17(23)19-7-6-13-11-20-16-5-4-14(22)10-15(13)16/h4-5,10-12,20,22H,6-9H2,1-3H3,(H,19,23) INCHIAUX=XOITZTBRPXKPPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390027 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390027 SCANS=34241 55.055229 5031.379883 58.065979 34076.308594 60.39624 3346.469971 60.77494 3831.889893 62.268211 3480.639893 64.265198 3794.560059 72.04512 334946.75 72.048462 4394.459961 83.04969 13076.889648 84.081482 24639.179688 85.065369 6919.890137 85.07637 10507.709961 86.091637 7922.310059 86.097008 221745.8125 86.101173 3910.919922 92.549149 6864.069824 100.076218 38193.378906 103.116501 8368.139648 103.123367 203237.828125 105.070374 8977.549805 110.060287 10825.089844 110.096748 32235.240234 111.044197 8049.040039 111.080513 5519.589844 112.084152 5400.180176 112.112556 5653.040039 114.09166 23088.380859 115.054543 64152.570312 117.057419 34860.78125 117.069901 4838.819824 126.091553 6303.52002 128.070908 7907.160156 128.107056 2177345.5 128.115036 33400.070312 128.117325 31096.550781 128.123199 7149.470215 128.126511 10162.610352 129.10228 163599.640625 129.112 7702.279785 130.065842 6400.279785 130.105835 68519.640625 131.049026 6538.430176 131.107727 24055.869141 132.080765 167733.609375 133.064896 24086.339844 138.091263 18150.519531 142.065262 25069.980469 143.072708 11656.709961 146.060226 17628.580078 148.075638 5845.990234 154.08606 103286.796875 155.117859 13086.040039 156.075226 19761.789062 156.080475 11578.389648 156.101837 2752814.75 156.128296 20674.939453 156.149323 99258.3125 158.089188 5051.759766 159.067703 18678.699219 160.047638 38439.070312 160.053589 15666.740234 160.075531 4930684.5 160.097534 33985.171875 160.102966 36540.390625 161.07872 12960.110352 168.148727 7753.620117 170.116852 7334.220215 172.121567 4107.149902 173.127258 23172.070312 173.176407 6134.689941 175.085312 7494.180176 175.162994 6344.120117 176.099243 6143.620117 177.101944 38014.75 185.070969 15357.30957 186.054474 6803.189941 186.138275 5829.620117 187.086884 10520.75 188.081284 5743.790039 188.106857 7646.950195 189.066437 5087.169922 196.075363 7370.0 198.092224 5069.410156 198.112488 5670.209961 203.081024 12803.570312 203.147263 6156.390137 204.149582 7605.950195 214.143768 21705.869141 215.146576 43398.449219 216.125244 8120.149902 216.149048 66907.320312 224.107101 21371.839844 226.122513 14731.0 230.128876 49677.929688 240.100861 6009.299805 241.132996 6866.959961 242.129059 64744.289062 251.117676 5379.220215 252.102707 5371.709961 259.145325 29186.699219 259.201202 10172.360352 260.206146 25187.949219 261.180939 7857.100098 261.20639 57745.558594 269.128265 146489.5 269.157715 7498.620117 270.111786 37910.449219 287.072723 6971.0 287.13858 1237055.625 287.184082 81674.007812 314.18515 35164.101562 315.170471 4903.080078 332.19632 297301.8125 332.243439 421119.75 332.275665 5733.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390029 PEPMASS=346.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_pimelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H27N3O3/c1-22(2)19(25)7-5-3-4-6-18(24)20-11-10-14-13-21-17-9-8-15(23)12-16(14)17/h8-9,12-13,21,23H,3-7,10-11H2,1-2H3,(H,20,24) INCHIAUX=LWFSPBJUOQIAIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390029 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390029 SCANS=34243 52.593201 2567.530029 55.055149 6758.240234 55.354931 2574.330078 56.01408 6896.450195 56.058632 4707.689941 58.063229 5862.899902 58.065979 78393.007812 59.069359 21914.050781 67.055077 6400.470215 69.070686 3606.080078 72.045113 38635.460938 79.054909 11439.820312 81.070587 7283.330078 83.08606 14992.839844 84.08136 48841.679688 84.089348 5030.709961 85.084473 24672.189453 86.088898 4724.529785 86.096977 119652.046875 87.094963 5626.930176 87.100273 51662.960938 88.103493 6528.589844 92.549637 18448.199219 97.10157 38347.109375 98.104561 24174.589844 99.108498 9951.580078 103.123367 11387.200195 104.126877 4425.589844 107.085953 12794.040039 108.08918 8675.490234 114.091263 3602.929932 115.05452 6516.5 124.112099 45400.550781 125.059738 12872.209961 125.096138 52472.769531 125.115623 30199.970703 126.099586 46467.328125 126.119041 11617.019531 126.127739 3463.860107 127.102448 20421.189453 128.107193 6884.910156 129.060181 3934.659912 129.10228 1625364.875 129.122253 10896.780273 130.105911 947661.6875 130.12529 5907.02002 131.107986 357303.46875 132.08075 18381.380859 133.065109 3093.969971 135.080154 5644.140137 136.083099 4247.359863 137.419861 3135.139893 139.22464 2925.169922 142.086319 9225.320312 142.122528 119057.15625 143.070358 6551.350098 144.109726 3672.0 145.097321 8995.879883 146.060135 8637.070312 152.107269 8192.139648 153.091721 4657.040039 153.110474 6915.060059 154.095123 4424.810059 154.113312 6139.629883 156.149811 7033.689941 157.152664 4322.490234 158.059494 5038.740234 159.067688 5055.609863 160.039505 6576.799805 160.061691 6464.040039 160.075516 389498.5625 169.67099 3369.199951 170.117355 264151.53125 170.153198 4049.98999 171.101562 10652.320312 171.120773 49057.199219 172.105072 9276.80957 172.123886 18311.730469 173.108398 3754.72998 174.05423 4802.970215 174.146973 4564.490234 174.159866 20653.269531 175.163681 17789.609375 176.166153 9692.129883 177.101761 14313.219727 184.074524 3603.590088 187.144226 4954.819824 189.111847 48868.410156 190.11557 58141.929688 191.117096 42375.21875 198.14859 116707.109375 199.152023 157005.875 199.170685 7361.609863 200.154541 184451.21875 203.080933 4053.879883 210.148895 34016.648438 211.151642 39631.238281 212.154755 51904.421875 214.14447 5882.259766 216.15918 12131.349609 217.162689 32594.699219 218.16478 49811.648438 228.15918 197341.6875 228.182343 7239.089844 229.138077 5813.450195 229.162521 441716.375 230.164749 735588.5 238.122391 6157.600098 257.149902 3924.439941 273.187622 4308.5 273.216888 82093.8125 274.220032 185774.015625 275.222626 586105.0625 283.144653 10598.360352 284.127502 8696.570312 300.199829 7772.290039 301.127472 2869.949951 301.154175 109198.648438 301.20166 32373.519531 318.97464 3419.540039 328.201508 9225.009766 346.120636 7169.850098 346.21286 64039.449219 346.258789 413997.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390030 PEPMASS=332.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H25N3O3/c1-21(2)18(24)6-4-3-5-17(23)19-10-9-13-12-20-16-8-7-14(22)11-15(13)16/h7-8,11-12,20,22H,3-6,9-10H2,1-2H3,(H,19,23) INCHIAUX=RITIHRXWENDZST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390030 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390030 SCANS=34244 55.055229 5031.379883 58.065979 34076.308594 60.39624 3346.469971 60.77494 3831.889893 62.268211 3480.639893 64.265198 3794.560059 72.04512 334946.75 72.048462 4394.459961 83.04969 13076.889648 84.081482 24639.179688 85.065369 6919.890137 85.07637 10507.709961 86.091637 7922.310059 86.097008 221745.8125 86.101173 3910.919922 92.549149 6864.069824 100.076218 38193.378906 103.116501 8368.139648 103.123367 203237.828125 105.070374 8977.549805 110.060287 10825.089844 110.096748 32235.240234 111.044197 8049.040039 111.080513 5519.589844 112.084152 5400.180176 112.112556 5653.040039 114.09166 23088.380859 115.054543 64152.570312 117.057419 34860.78125 117.069901 4838.819824 126.091553 6303.52002 128.070908 7907.160156 128.107056 2177345.5 128.115036 33400.070312 128.117325 31096.550781 128.123199 7149.470215 128.126511 10162.610352 129.10228 163599.640625 129.112 7702.279785 130.065842 6400.279785 130.105835 68519.640625 131.049026 6538.430176 131.107727 24055.869141 132.080765 167733.609375 133.064896 24086.339844 138.091263 18150.519531 142.065262 25069.980469 143.072708 11656.709961 146.060226 17628.580078 148.075638 5845.990234 154.08606 103286.796875 155.117859 13086.040039 156.075226 19761.789062 156.080475 11578.389648 156.101837 2752814.75 156.128296 20674.939453 156.149323 99258.3125 158.089188 5051.759766 159.067703 18678.699219 160.047638 38439.070312 160.053589 15666.740234 160.075531 4930684.5 160.097534 33985.171875 160.102966 36540.390625 161.07872 12960.110352 168.148727 7753.620117 170.116852 7334.220215 172.121567 4107.149902 173.127258 23172.070312 173.176407 6134.689941 175.085312 7494.180176 175.162994 6344.120117 176.099243 6143.620117 177.101944 38014.75 185.070969 15357.30957 186.054474 6803.189941 186.138275 5829.620117 187.086884 10520.75 188.081284 5743.790039 188.106857 7646.950195 189.066437 5087.169922 196.075363 7370.0 198.092224 5069.410156 198.112488 5670.209961 203.081024 12803.570312 203.147263 6156.390137 204.149582 7605.950195 214.143768 21705.869141 215.146576 43398.449219 216.125244 8120.149902 216.149048 66907.320312 224.107101 21371.839844 226.122513 14731.0 230.128876 49677.929688 240.100861 6009.299805 241.132996 6866.959961 242.129059 64744.289062 251.117676 5379.220215 252.102707 5371.709961 259.145325 29186.699219 259.201202 10172.360352 260.206146 25187.949219 261.180939 7857.100098 261.20639 57745.558594 269.128265 146489.5 269.157715 7498.620117 270.111786 37910.449219 287.072723 6971.0 287.13858 1237055.625 287.184082 81674.007812 314.18515 35164.101562 315.170471 4903.080078 332.19632 297301.8125 332.243439 421119.75 332.275665 5733.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390032 PEPMASS=402.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Serotonin_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C23H35N3O3/c1-26(2)23(29)11-9-7-5-3-4-6-8-10-22(28)24-15-14-18-17-25-21-13-12-19(27)16-20(18)21/h12-13,16-17,25,27H,3-11,14-15H2,1-2H3,(H,24,28) INCHIAUX=CFHLPAQRZKXWRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390032 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390032 SCANS=34246 55.05513 9545.80957 56.058281 4344.740234 57.070789 6659.319824 58.063622 3378.629883 58.06601 32500.960938 59.069359 7522.879883 63.449409 2327.969971 67.055054 9291.799805 68.058289 3412.310059 69.07077 18631.679688 70.073929 9114.349609 71.049782 3086.48999 71.077621 2577.290039 71.08622 4491.399902 71.555687 4048.379883 72.045288 4361.209961 76.076187 3214.169922 79.054993 4420.790039 80.0578 4582.0 81.070457 35412.710938 82.073776 19852.310547 83.049797 4113.450195 83.086128 43635.371094 84.08139 10515.910156 84.089394 28285.929688 85.06517 4764.77002 86.097023 100217.78125 86.105019 3243.080078 87.094902 4574.169922 87.10022 43411.378906 92.549698 4875.939941 93.070297 16790.890625 94.073624 12243.69043 95.085953 31646.519531 96.089233 20471.169922 97.065086 22677.919922 97.101646 40408.179688 98.068527 9208.700195 98.104881 21864.619141 98.218437 2714.540039 99.071777 2686.469971 99.080887 2826.060059 99.108727 3959.449951 102.063248 4044.360107 103.123451 30750.130859 104.126373 14626.230469 106.073692 3283.139893 107.085899 36591.140625 108.015022 2605.639893 108.08931 21846.630859 109.065201 2954.580078 109.092659 6237.759766 109.101471 10809.660156 110.097237 2889.790039 110.104874 7799.859863 111.080902 14971.200195 112.077217 3100.949951 112.084023 13338.639648 113.086357 2735.790039 115.075027 3217.98999 116.079269 3599.419922 121.101357 24859.779297 122.10463 20430.160156 123.10807 8210.0 123.117073 7292.540039 124.111961 3764.919922 124.120377 4365.600098 125.096367 24500.150391 126.09919 17126.429688 127.102257 3166.189941 129.102264 380376.65625 130.105911 201005.5625 131.085297 8980.980469 131.108292 56322.558594 132.088867 8940.339844 135.116531 9760.860352 136.12027 6865.189941 137.027542 3510.659912 138.136215 4285.700195 139.111618 10444.639648 140.114914 8624.990234 141.11792 3951.030029 146.105087 3815.350098 149.132492 4292.560059 150.135773 5519.580078 151.139542 3485.649902 156.149338 10077.69043 157.153168 4811.379883 160.0755 145768.890625 160.089096 5359.859863 163.137711 1573.420044 163.147873 79247.640625 164.151382 74543.25 165.154816 37677.050781 173.132385 20566.269531 174.136597 21852.029297 174.159927 80923.226562 175.138931 12306.929688 175.163635 58138.960938 176.165771 20702.089844 177.102356 4995.529785 180.174911 14664.519531 181.158737 31017.679688 181.175064 19140.140625 182.162033 34910.300781 182.179718 6612.459961 183.165009 25023.310547 191.142899 7634.779785 191.160172 2656.360107 191.274353 2800.570068 192.146637 4279.649902 193.148438 3274.280029 198.149796 3963.120117 198.18515 11559.480469 200.173935 2579.649902 210.155472 4486.209961 211.160522 3058.909912 226.179977 51977.960938 227.182968 11562.379883 228.166901 3346.399902 228.18602 8646.330078 229.170303 3048.810059 240.186493 4968.740234 245.174362 33832.320312 246.177933 64526.871094 246.202164 4534.970215 247.180695 62100.609375 266.210907 31779.650391 267.186096 3623.469971 267.214508 72055.367188 268.217285 104841.828125 284.221649 375372.21875 285.224915 1133389.0 285.290314 8382.459961 286.161774 15095.150391 286.174103 9760.009766 286.227478 2110222.75 286.280457 9560.629883 286.29361 15913.719727 302.049774 2973.969971 313.27002 3343.550049 329.238922 6539.899902 329.279266 172218.625 329.308716 3228.389893 330.282532 566332.6875 331.202637 11628.889648 331.218445 6345.830078 331.285187 1832610.0 331.36676 11029.580078 331.389618 4407.02002 339.204498 4975.919922 356.26239 6834.419922 357.215759 15529.299805 357.26413 45268.03125 384.262177 6476.870117 402.275879 32557.369141 402.322144 448566.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390033 PEPMASS=402.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Serotonin_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C23H35N3O3/c1-26(2)23(29)11-9-7-5-3-4-6-8-10-22(28)24-15-14-18-17-25-21-13-12-19(27)16-20(18)21/h12-13,16-17,25,27H,3-11,14-15H2,1-2H3,(H,24,28) INCHIAUX=CFHLPAQRZKXWRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390033 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390033 SCANS=34247 53.246979 1315.910034 60.980438 1335.290039 62.510471 1329.869995 63.153118 1413.469971 65.533562 1687.51001 72.044937 2209.429932 83.88562 1432.030029 92.550629 4145.77002 115.054359 2270.72998 129.102127 5469.47998 132.080856 6037.27002 134.683517 1583.890015 135.116837 2600.419922 146.059921 2634.820068 152.143112 13349.919922 159.832809 1635.599976 160.061539 3677.929932 160.075516 151314.546875 172.200485 1565.030029 175.368546 1615.5 177.101593 5177.470215 198.148499 18398.880859 226.179962 25799.769531 232.883682 1677.400024 243.20636 2719.409912 339.207886 2717.219971 346.934753 1628.869995 357.215881 13909.900391 384.26535 8997.879883 385.246826 2607.810059 393.222809 1662.189941 402.274811 24474.689453 423.202759 1738.900024 END IONS BEGIN IONS TITLE=CCMSLIB00017390034 PEPMASS=402.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Serotonin_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C23H35N3O3/c1-26(2)23(29)11-9-7-5-3-4-6-8-10-22(28)24-15-14-18-17-25-21-13-12-19(27)16-20(18)21/h12-13,16-17,25,27H,3-11,14-15H2,1-2H3,(H,24,28) INCHIAUX=CFHLPAQRZKXWRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390034 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390034 SCANS=34248 51.024269 1568.420044 57.455849 1436.040039 58.065762 5819.370117 58.159519 1725.76001 69.070488 4507.799805 72.223648 1844.339966 79.054672 2168.47998 81.070297 2589.909912 83.085808 1784.349976 84.081108 4047.790039 86.097038 25382.25 92.548431 2444.120117 92.553574 2415.840088 93.070297 3156.929932 97.065231 2281.179932 99.237839 1647.130005 103.123283 3491.840088 105.04631 1660.650024 105.069832 1750.310059 106.078323 1597.839966 107.085564 8218.75 109.101212 2434.97998 110.096092 1943.619995 115.054413 14048.290039 117.057693 8433.339844 129.102234 86738.953125 129.10968 1647.630005 132.08075 31960.589844 133.064499 6213.410156 134.059616 2486.409912 135.116898 13233.530273 142.06485 4494.209961 143.071457 2363.689941 146.059753 5168.529785 148.075394 4155.609863 152.143311 42362.621094 153.12709 7449.990234 159.067795 8018.299805 160.075516 909497.5625 160.102951 6996.870117 172.074966 2056.110107 174.160095 5874.209961 175.086731 5039.790039 177.102066 33726.609375 180.137817 2911.830078 187.086411 10329.330078 198.130814 3234.98999 198.148636 45334.070312 199.129913 2326.040039 217.143082 6883.459961 221.655731 2738.959961 226.179794 74778.15625 229.097855 4389.720215 238.179398 26599.070312 239.081268 7958.830078 243.099548 2061.5 243.205597 5479.049805 247.107819 12930.349609 252.975418 1843.319946 256.190155 85546.6875 256.217163 2638.919922 256.640045 5444.069824 257.091797 15594.769531 275.102539 11389.650391 279.169769 5773.649902 283.237549 8096.549805 301.247925 78650.742188 339.206848 7995.97998 340.190399 4930.669922 353.2052 10355.370117 354.273468 10905.709961 357.173096 1967.329956 357.216705 40365.671875 372.284546 31930.130859 384.26416 13466.769531 385.247467 5277.069824 398.26358 11668.790039 402.274689 65942.351562 END IONS BEGIN IONS TITLE=CCMSLIB00017390035 PEPMASS=430.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H39N3O3/c1-28(2)25(31)13-11-9-7-5-3-4-6-8-10-12-24(30)26-17-16-20-19-27-23-15-14-21(29)18-22(20)23/h14-15,18-19,27,29H,3-13,16-17H2,1-2H3,(H,26,30) INCHIAUX=ZFDDMMJJYNFAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390035 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390035 SCANS=34249 52.10041 1225.920044 55.65152 1313.910034 56.23064 1611.400024 60.427799 1386.550049 92.550003 7940.439941 95.086273 1893.800049 100.875259 1498.0 114.286903 1619.060059 121.101021 2365.310059 124.111427 1982.219971 129.101959 3884.780029 132.080658 5597.990234 144.292191 1646.47998 146.059631 2376.540039 160.075531 143582.0 177.101898 3842.780029 180.17424 12033.099609 226.179825 14589.349609 247.598495 1923.290039 254.210754 25963.009766 268.612061 1875.650024 367.237457 3249.590088 385.247375 17089.839844 412.292175 8122.859863 413.27829 2143.600098 430.306702 20683.669922 END IONS BEGIN IONS TITLE=CCMSLIB00017390036 PEPMASS=430.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H39N3O3/c1-28(2)25(31)13-11-9-7-5-3-4-6-8-10-12-24(30)26-17-16-20-19-27-23-15-14-21(29)18-22(20)23/h14-15,18-19,27,29H,3-13,16-17H2,1-2H3,(H,26,30) INCHIAUX=ZFDDMMJJYNFAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390036 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390036 SCANS=34250 58.59436 1335.849976 59.79266 1418.099976 72.042343 1396.680054 72.045151 14108.049805 77.27021 1642.02002 81.070572 2412.219971 90.977631 1854.300049 92.546883 2742.47998 92.553101 9706.509766 95.085983 2360.48999 97.101501 2136.879883 114.091629 4346.580078 115.054298 5064.930176 117.057472 3803.26001 121.101227 2024.400024 128.107315 4071.929932 132.080719 17557.410156 133.064835 1707.420044 142.065155 3683.850098 146.059891 5301.549805 148.075668 4640.140137 156.138092 2057.830078 158.963913 2708.629883 159.069016 1895.670044 160.075562 497943.5 163.147995 2441.909912 166.217377 1688.040039 175.086487 4243.080078 177.102005 14424.269531 180.174683 5063.709961 180.654831 1639.369995 181.160233 1737.170044 186.310745 1810.619995 226.180832 13695.730469 226.216125 27002.410156 253.226746 2947.360107 254.211044 139723.625 271.237732 5400.47998 300.242859 2891.800049 340.226349 5872.069824 350.210846 2047.609985 367.237305 11523.530273 368.222046 4753.5 385.247803 75186.992188 412.295441 21279.310547 430.305725 129749.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017390037 PEPMASS=430.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H39N3O3/c1-28(2)25(31)13-11-9-7-5-3-4-6-8-10-12-24(30)26-17-16-20-19-27-23-15-14-21(29)18-22(20)23/h14-15,18-19,27,29H,3-13,16-17H2,1-2H3,(H,26,30) INCHIAUX=ZFDDMMJJYNFAJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390037 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390037 SCANS=34251 50.474659 1300.689941 62.05077 1361.099976 68.755524 1649.849976 83.994247 1548.369995 90.976929 3567.219971 92.552597 3077.459961 100.537804 1462.040039 111.106812 1739.900024 115.053833 1910.699951 132.080872 7741.240234 138.127777 2184.709961 146.059555 1860.569946 160.061401 3962.090088 160.075562 193950.640625 163.147598 2312.820068 165.668121 1572.709961 177.102036 7127.47998 180.174667 20804.619141 226.180328 18030.669922 253.759964 1773.780029 254.211075 27773.800781 340.226868 2228.090088 367.237274 5113.450195 369.210724 2070.26001 385.248505 25343.589844 412.295135 6238.609863 413.283539 2134.139893 430.249878 2748.97998 430.306274 31082.009766 END IONS BEGIN IONS TITLE=CCMSLIB00017390040 PEPMASS=388.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C22H33N3O3/c1-25(2)22(28)10-8-6-4-3-5-7-9-21(27)23-14-13-17-16-24-20-12-11-18(26)15-19(17)20/h11-12,15-16,24,26H,3-10,13-14H2,1-2H3,(H,23,27) INCHIAUX=VNVFSUUDLAHYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390040 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390040 SCANS=34254 50.61298 1289.709961 65.640213 1628.180054 66.240936 1535.47998 82.042488 1670.130005 92.551483 3244.600098 93.070587 3257.120117 95.08596 1864.390015 112.621193 1576.680054 115.054482 2614.429932 117.057037 1896.670044 121.101143 4977.209961 129.102142 4153.089844 132.080811 6055.919922 138.12764 13398.669922 145.096893 2975.320068 146.060364 2699.629883 148.477203 1594.969971 160.075546 237936.796875 177.10199 12040.900391 184.133011 25714.259766 184.170517 2189.47998 212.164154 42597.839844 291.571869 1542.180054 298.177307 2031.280029 325.190308 6639.859863 326.174042 3211.820068 343.201111 26978.890625 370.24939 7906.629883 388.258636 36371.261719 END IONS BEGIN IONS TITLE=CCMSLIB00017390041 PEPMASS=388.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C22H33N3O3/c1-25(2)22(28)10-8-6-4-3-5-7-9-21(27)23-14-13-17-16-24-20-12-11-18(26)15-19(17)20/h11-12,15-16,24,26H,3-10,13-14H2,1-2H3,(H,23,27) INCHIAUX=VNVFSUUDLAHYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390041 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390041 SCANS=34255 50.37529 1600.219971 55.055401 4221.589844 57.40361 1914.599976 58.06609 10558.230469 59.069359 3402.76001 67.055153 5284.259766 68.058571 2375.689941 69.070793 10967.259766 70.074181 3926.570068 72.045357 4859.740234 79.054848 2415.51001 81.07048 11759.929688 82.073914 4221.240234 83.086021 19756.449219 84.081413 2578.399902 84.089783 8645.419922 86.097023 33581.140625 87.100243 11496.679688 89.242912 1857.52002 92.548363 3582.75 92.554176 3687.879883 93.070572 8825.950195 94.073967 6040.589844 95.086418 5200.830078 96.08963 6134.97998 97.065407 7811.0 97.102013 4542.27002 98.068871 4800.549805 103.123306 10375.450195 104.126968 4052.939941 107.079803 1998.630005 107.085823 9246.709961 108.089546 6915.319824 109.093933 2141.280029 109.101807 4374.830078 110.105049 4713.52002 111.081047 5399.330078 112.084503 4970.359863 115.672127 2370.52002 121.101151 10302.05957 122.10508 5851.430176 123.11718 2595.030029 125.096458 4251.720215 126.100166 2440.540039 126.136131 2397.090088 129.092331 4637.049805 129.10228 127328.046875 129.112122 3601.879883 130.096664 4249.379883 130.105896 76486.617188 131.108078 18285.609375 134.105545 2231.159912 135.117264 3254.320068 135.72789 2016.920044 136.120316 4038.469971 147.788361 1910.400024 149.132523 49649.988281 149.144531 2135.47998 150.135834 42719.140625 151.139084 19445.660156 159.117416 5166.169922 160.075623 87550.273438 160.088806 3761.600098 160.119873 6447.319824 161.123322 4369.709961 166.159103 7785.470215 167.1427 16026.019531 167.162582 6007.160156 168.146683 18678.039062 168.166016 3843.800049 169.149445 12557.639648 172.075302 2154.48999 174.159912 22651.220703 175.163834 18115.269531 176.166107 8470.349609 177.1026 3830.300049 178.131393 3572.899902 184.13295 3389.080078 184.169891 4655.75 196.141968 5601.040039 212.164444 29341.410156 213.167725 6608.089844 214.170578 3746.389893 215.154388 2651.360107 231.159149 17539.470703 232.162369 32680.960938 233.164932 25451.369141 252.194778 17920.449219 253.198792 28221.869141 254.201706 37923.050781 270.206085 140942.890625 271.209351 426094.78125 272.211853 767658.75 277.052643 2146.030029 315.264069 64823.800781 316.26712 186526.859375 317.269775 651870.9375 318.181885 1951.689941 342.24646 4337.140137 343.200623 9089.839844 343.247986 17512.570312 370.244751 2115.899902 388.258179 23125.410156 388.305817 147075.515625 END IONS BEGIN IONS TITLE=CCMSLIB00017390042 PEPMASS=374.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H31N3O3/c1-24(2)21(27)9-7-5-3-4-6-8-20(26)22-13-12-16-15-23-19-11-10-17(25)14-18(16)19/h10-11,14-15,23,25H,3-9,12-13H2,1-2H3,(H,22,26) INCHIAUX=LUNFYCGLFJFCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390042 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390042 SCANS=34256 50.567799 1343.530029 58.512699 1193.72998 60.376308 1288.380005 69.056099 1484.859985 72.041733 1541.869995 72.045158 15694.730469 79.054581 2492.459961 83.085968 2198.639893 86.080231 1535.030029 92.552879 2782.899902 95.716347 1531.369995 97.101471 3568.02002 107.085678 11342.639648 109.086441 1479.579956 113.526733 1560.689941 114.09156 4946.160156 115.05442 5954.589844 122.765427 2028.140015 124.111877 1984.819946 125.09613 9357.320312 128.107269 1920.640015 129.102371 3545.139893 132.080704 14827.099609 133.064819 2221.860107 135.080109 9007.280273 145.576691 2086.330078 146.059998 6500.27002 148.075226 2355.27002 153.090744 12817.570312 156.51091 1741.540039 160.075516 415415.5 170.117188 9095.160156 170.153717 18273.939453 175.08667 2905.850098 177.102158 17549.359375 180.137939 1637.400024 186.054932 2051.879883 186.091278 2304.959961 198.134171 1551.73999 198.148621 104816.953125 215.175522 6580.490234 236.556503 1567.469971 244.181259 2614.449951 251.17424 1970.76001 266.210419 1572.630005 272.093445 1734.180054 294.15033 2499.280029 311.174408 7337.319824 312.158173 4935.720215 329.148895 5678.509766 329.184967 46686.140625 356.232758 14847.019531 357.214417 3471.629883 374.243042 106905.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017390043 PEPMASS=374.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H31N3O3/c1-24(2)21(27)9-7-5-3-4-6-8-20(26)22-13-12-16-15-23-19-11-10-17(25)14-18(16)19/h10-11,14-15,23,25H,3-9,12-13H2,1-2H3,(H,22,26) INCHIAUX=LUNFYCGLFJFCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390043 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390043 SCANS=34257 55.745289 1440.449951 58.06601 25580.990234 59.069241 7266.140137 66.159866 1584.5 69.070587 2564.600098 69.508293 1733.619995 70.073708 2159.070068 72.044983 6651.330078 74.132637 1707.060059 82.166557 1516.76001 84.045197 2388.72998 84.081367 21052.009766 85.084373 9154.730469 86.097 34878.828125 87.10038 15976.530273 88.11261 10732.080078 89.11602 4110.609863 90.11853 1617.73999 92.551842 6297.509766 93.070534 4266.649902 95.085854 1935.22998 97.065178 2486.570068 103.123207 2003.48999 105.369728 1849.530029 107.085876 5366.970215 108.089111 3154.5 110.105186 2171.649902 115.054298 2580.23999 124.913147 1714.77002 125.096184 2318.570068 128.10704 4613.189941 129.10231 575656.625 129.121674 2264.75 130.105942 313388.09375 131.108047 93684.382812 131.120529 3293.699951 132.080719 5634.169922 135.116745 13418.009766 135.348984 1879.430054 136.120483 10557.30957 137.123444 5101.339844 145.158447 1729.310059 150.813507 1806.319946 152.143387 16634.650391 153.091049 2625.800049 153.127411 6197.509766 153.146606 14017.879883 154.086426 2985.080078 154.13092 3528.580078 154.150146 6621.859863 155.133621 2708.72998 156.10199 3982.159912 160.061493 2096.419922 160.075577 168380.703125 161.078979 46478.550781 162.082169 20000.570312 170.153595 16425.109375 174.15979 6190.47998 175.163239 5662.359863 176.165939 2152.459961 177.102264 3672.699951 197.135971 2280.399902 198.148712 55905.46875 199.151855 16058.009766 200.154694 11060.820312 202.589218 1837.150024 208.686111 1791.660034 211.140045 1820.310059 215.164932 3594.860107 217.143616 3630.139893 218.146637 6238.47998 219.149353 5444.700195 221.442795 2321.070068 226.179764 29584.359375 227.18335 53096.480469 227.204926 3620.860107 228.186035 65608.773438 238.180466 2324.830078 239.183395 6044.52002 240.18631 8264.799805 242.173996 13583.860352 245.195038 9940.870117 246.196426 14266.209961 253.769608 1786.290039 256.19046 34023.121094 257.193787 87752.679688 258.167236 3850.409912 258.19632 162715.890625 258.225067 4116.390137 287.138397 19430.160156 301.247681 17026.089844 302.251404 44929.789062 303.25415 143038.328125 313.210815 4766.209961 328.234039 2517.969971 329.186035 7226.899902 329.233307 10275.259766 332.185547 3386.159912 356.225555 5984.5 358.030365 2391.919922 374.23822 42846.449219 374.291229 127102.546875 END IONS BEGIN IONS TITLE=CCMSLIB00017390044 PEPMASS=396.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H31N3O3/c1-24(2)21(27)9-7-5-3-4-6-8-20(26)22-13-12-16-15-23-19-11-10-17(25)14-18(16)19/h10-11,14-15,23,25H,3-9,12-13H2,1-2H3,(H,22,26) INCHIAUX=LUNFYCGLFJFCIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390044 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390044 SCANS=34258 51.45665 1114.73999 51.936859 1474.630005 55.00531 1440.680054 55.59127 1225.550049 60.233639 1372.910034 66.901993 1427.819946 84.499252 1521.400024 92.549271 6426.069824 129.102173 5258.680176 160.075729 12977.719727 177.101181 1550.819946 187.15062 1533.51001 194.036331 2036.51001 210.148529 1503.869995 219.990311 1597.180054 256.979218 1566.47998 284.890503 1816.5 363.186188 1563.699951 396.225006 218691.625 END IONS BEGIN IONS TITLE=CCMSLIB00017390046 PEPMASS=360.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Serotonin_suberic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H29N3O3/c1-23(2)20(26)8-6-4-3-5-7-19(25)21-12-11-15-14-22-18-10-9-16(24)13-17(15)18/h9-10,13-14,22,24H,3-8,11-12H2,1-2H3,(H,21,25) INCHIAUX=GREPHVZFBLBKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390046 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390046 SCANS=34260 51.255951 1882.369995 53.50946 1688.540039 55.018719 1549.73999 55.055229 5461.709961 58.063702 1769.689941 58.066029 19149.730469 59.069199 4204.240234 67.054916 3334.949951 67.398308 1806.410034 69.070602 16889.25 70.073936 6906.580078 72.045174 44708.898438 79.054863 4176.649902 81.070549 15362.69043 82.073883 8056.029785 83.049721 4191.430176 83.086037 10824.080078 84.08136 6669.359863 86.097031 45437.609375 87.100227 18493.009766 88.10347 3004.889893 91.054497 2488.610107 92.549873 3701.340088 93.070442 17142.740234 94.073647 9671.719727 95.085953 10800.620117 96.089172 3702.98999 97.065407 9931.830078 97.101601 12312.519531 98.068359 3877.080078 98.105003 7684.02002 99.06974 2434.429932 100.075798 2512.919922 101.059273 2301.719971 103.123253 14892.980469 104.039093 2093.780029 104.12674 6377.549805 105.070358 2303.350098 107.086037 5711.629883 108.088814 2167.469971 111.072906 1418.400024 111.080643 46275.980469 111.117119 9429.799805 112.120468 4199.120117 114.091492 2997.850098 114.291946 2327.699951 115.05439 7261.350098 117.057587 5992.240234 121.064697 4031.780029 121.101334 45631.078125 122.104599 34767.25 123.107964 14439.120117 128.106583 3619.719971 129.0923 3861.97998 129.102295 192754.390625 130.065445 3972.290039 130.105911 112389.601562 131.107742 35849.601562 132.080597 29337.820312 132.0896 1652.859985 133.064529 3647.639893 138.092896 2154.790039 138.127869 10248.459961 139.075317 101287.203125 139.111725 57801.210938 139.130936 6716.370117 140.115051 64237.898438 140.133087 4525.450195 141.117752 28597.730469 142.064941 3414.159912 146.06012 11923.099609 148.07489 4773.160156 149.096008 3514.850098 150.099396 5906.589844 156.101913 10362.530273 156.13826 67596.5 156.148743 3387.25 157.086716 2611.25 157.122116 3754.060059 157.152786 2785.97998 158.060013 4016.280029 159.06749 3319.629883 160.075577 856146.5625 160.103043 7258.77002 161.078888 5996.069824 162.091202 2485.209961 166.122604 2546.419922 168.109909 2556.340088 169.11055 2331.639893 172.075562 5484.339844 174.112518 7716.140137 174.160095 25165.980469 175.086533 15699.849609 175.163956 23780.949219 176.089157 2623.310059 176.165268 7183.129883 177.10202 41071.371094 184.075958 3614.340088 184.133087 267433.5625 185.118408 4324.77002 185.136444 10358.519531 186.05545 5338.810059 186.120956 5242.720215 186.13826 4571.589844 187.123245 4560.589844 189.102463 3463.469971 196.13324 3507.179932 197.137817 2688.810059 198.138382 2418.129883 201.159912 14470.879883 203.127716 47619.160156 204.131134 66030.898438 205.133209 48581.640625 212.164856 3593.98999 213.168549 2985.26001 214.170715 3608.48999 224.1642 30245.570312 225.167801 47999.101562 226.170334 69341.632812 236.169571 4265.580078 240.196564 3623.040039 242.154846 2716.780029 242.174713 195264.375 243.112366 3340.5 243.178207 536741.75 243.229324 3956.48999 244.180527 902933.8125 244.232925 5677.830078 269.223083 2532.47998 285.123535 4341.689941 287.232452 92230.257812 288.235779 227774.75 289.172821 3605.530029 289.238312 726917.375 297.159821 21390.179688 298.143707 11430.990234 314.21637 2631.5 315.131226 3233.080078 315.169861 130927.289062 315.216766 19946.240234 317.154388 11239.610352 318.131622 2858.209961 342.216949 31870.75 343.200867 3572.77002 360.180908 5296.540039 360.227753 220736.078125 360.275085 158602.484375 END IONS BEGIN IONS TITLE=CCMSLIB00017390047 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@@H]1CCC(=O)N1C(=O)C(O)CC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(18)6-3-4-8(15)13(6)11(19)7(14)5-9(16)17/h6-7,14H,3-5H2,1-2H3,(H,16,17)/t6-,7?/m0/s1 INCHIAUX=ZPWXIIJRJUPAIU-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390047 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390047 SCANS=34261 53.493771 1810.319946 56.01376 12496.240234 56.050282 5537.160156 57.017319 2863.080078 58.06599 90959.617188 59.062969 2643.600098 59.069328 26476.390625 68.289673 2217.22998 84.044983 269939.6875 84.081383 69492.84375 84.960136 2665.699951 85.048424 15581.429688 85.084633 41606.050781 86.060303 2769.540039 86.091621 4105.75 86.097 110020.53125 86.100937 2036.52002 86.102386 2437.77002 87.09465 4594.399902 87.100227 73042.789062 87.105423 4125.160156 92.548378 4372.609863 92.553963 4641.299805 98.060417 16496.150391 99.063766 10947.919922 102.055122 4601.040039 116.070877 41914.429688 122.059769 3763.129883 126.406723 2684.790039 128.070084 2446.560059 129.059402 3008.310059 129.07634 6843.669922 129.082382 16854.009766 129.086411 11034.480469 129.10231 2383811.25 129.118286 13292.490234 129.122391 16164.040039 129.127991 5983.629883 129.139587 3407.389893 130.050018 64310.988281 130.0737 3452.850098 130.079605 6958.680176 130.105942 2154490.75 130.121918 8744.410156 130.126038 14798.019531 130.131439 5825.22998 130.143555 4324.279785 140.00209 6546.899902 140.546661 2792.97998 141.78688 2374.159912 142.040833 1578.02002 142.049866 106255.203125 143.053253 79752.679688 144.06543 211338.515625 145.04982 3873.570068 145.068924 45841.859375 147.103806 2347.800049 157.069351 2914.189941 158.012161 5240.290039 162.075851 40017.71875 167.081238 24490.109375 195.076324 33101.640625 199.071213 32081.529297 200.07457 68719.046875 204.016663 14202.589844 213.087067 5164.810059 214.211319 5511.839844 222.028442 5036.910156 223.070908 7776.810059 227.102203 76970.101562 228.105698 298883.875 232.011673 5647.959961 241.081131 22647.609375 255.096954 6274.620117 273.104614 3323.030029 273.113861 7343.810059 273.163177 959864.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390048 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@@H]1CCC(=O)N1C(=O)C(O)CC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(18)6-3-4-8(15)13(6)11(19)7(14)5-9(16)17/h6-7,14H,3-5H2,1-2H3,(H,16,17)/t6-,7?/m0/s1 INCHIAUX=ZPWXIIJRJUPAIU-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390048 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390048 SCANS=34262 50.396412 1204.800049 50.973888 1409.839966 56.01405 1847.589966 56.05032 4211.839844 58.065971 16532.859375 59.069401 4262.029785 69.334419 1925.560059 80.024071 1720.540039 81.186432 1688.380005 83.049309 1545.969971 84.034477 2807.870117 84.044983 392732.25 84.081253 11992.219727 84.960243 3455.850098 85.048233 5554.490234 85.084572 8343.919922 86.096962 18114.410156 87.095787 1740.130005 87.100288 11437.139648 90.593369 1408.219971 92.550697 6641.419922 98.060333 4552.990234 99.063911 3224.419922 102.971336 1750.23999 116.070824 51024.390625 124.346169 1888.619995 128.034653 1809.469971 129.102264 449295.40625 130.04216 1669.099976 130.04985 116170.359375 130.105957 394154.34375 139.049423 2663.679932 139.086182 2679.689941 140.001831 5816.810059 140.090363 2867.889893 142.049866 26607.130859 143.053543 17479.900391 144.042267 4770.779785 144.06543 779482.6875 145.069168 10070.219727 150.552338 2060.649902 153.064835 2084.909912 158.011856 13221.919922 167.080948 3231.810059 168.084564 6801.470215 171.048065 2840.52002 175.985031 3430.340088 176.021912 2981.389893 180.253098 1883.849976 185.09201 2346.649902 186.006866 2300.429932 186.09581 1876.800049 195.076065 5508.439941 196.079849 11811.429688 199.071289 4825.490234 199.107849 2092.810059 200.074341 14345.519531 200.10965 7885.089844 204.017365 20501.570312 208.955048 2319.030029 214.209351 2733.570068 221.991394 3771.98999 222.027695 8831.549805 227.102264 22567.390625 228.105576 93262.203125 231.976868 2347.310059 232.012054 7993.169922 232.045898 1973.469971 250.022842 6202.399902 250.055557 2651.379883 260.938446 1726.650024 273.163177 244225.53125 292.280121 2233.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390049 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@@H]1CCC(=O)N1C(=O)CC(O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(17)6-3-4-8(15)13(6)9(16)5-7(14)11(18)19/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=FOGFFNJPLCDRQX-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390049 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390049 SCANS=34263 53.493771 1810.319946 56.01376 12496.240234 56.050282 5537.160156 57.017319 2863.080078 58.06599 90959.617188 59.062969 2643.600098 59.069328 26476.390625 68.289673 2217.22998 84.044983 269939.6875 84.081383 69492.84375 84.960136 2665.699951 85.048424 15581.429688 85.084633 41606.050781 86.060303 2769.540039 86.091621 4105.75 86.097 110020.53125 86.100937 2036.52002 86.102386 2437.77002 87.09465 4594.399902 87.100227 73042.789062 87.105423 4125.160156 92.548378 4372.609863 92.553963 4641.299805 98.060417 16496.150391 99.063766 10947.919922 102.055122 4601.040039 116.070877 41914.429688 122.059769 3763.129883 126.406723 2684.790039 128.070084 2446.560059 129.059402 3008.310059 129.07634 6843.669922 129.082382 16854.009766 129.086411 11034.480469 129.10231 2383811.25 129.118286 13292.490234 129.122391 16164.040039 129.127991 5983.629883 129.139587 3407.389893 130.050018 64310.988281 130.0737 3452.850098 130.079605 6958.680176 130.105942 2154490.75 130.121918 8744.410156 130.126038 14798.019531 130.131439 5825.22998 130.143555 4324.279785 140.00209 6546.899902 140.546661 2792.97998 141.78688 2374.159912 142.040833 1578.02002 142.049866 106255.203125 143.053253 79752.679688 144.06543 211338.515625 145.04982 3873.570068 145.068924 45841.859375 147.103806 2347.800049 157.069351 2914.189941 158.012161 5240.290039 162.075851 40017.71875 167.081238 24490.109375 195.076324 33101.640625 199.071213 32081.529297 200.07457 68719.046875 204.016663 14202.589844 213.087067 5164.810059 214.211319 5511.839844 222.028442 5036.910156 223.070908 7776.810059 227.102203 76970.101562 228.105698 298883.875 232.011673 5647.959961 241.081131 22647.609375 255.096954 6274.620117 273.104614 3323.030029 273.113861 7343.810059 273.163177 959864.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390050 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@@H]1CCC(=O)N1C(=O)CC(O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(17)6-3-4-8(15)13(6)9(16)5-7(14)11(18)19/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=FOGFFNJPLCDRQX-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390050 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390050 SCANS=34264 50.396412 1204.800049 50.973888 1409.839966 56.01405 1847.589966 56.05032 4211.839844 58.065971 16532.859375 59.069401 4262.029785 69.334419 1925.560059 80.024071 1720.540039 81.186432 1688.380005 83.049309 1545.969971 84.034477 2807.870117 84.044983 392732.25 84.081253 11992.219727 84.960243 3455.850098 85.048233 5554.490234 85.084572 8343.919922 86.096962 18114.410156 87.095787 1740.130005 87.100288 11437.139648 90.593369 1408.219971 92.550697 6641.419922 98.060333 4552.990234 99.063911 3224.419922 102.971336 1750.23999 116.070824 51024.390625 124.346169 1888.619995 128.034653 1809.469971 129.102264 449295.40625 130.04216 1669.099976 130.04985 116170.359375 130.105957 394154.34375 139.049423 2663.679932 139.086182 2679.689941 140.001831 5816.810059 140.090363 2867.889893 142.049866 26607.130859 143.053543 17479.900391 144.042267 4770.779785 144.06543 779482.6875 145.069168 10070.219727 150.552338 2060.649902 153.064835 2084.909912 158.011856 13221.919922 167.080948 3231.810059 168.084564 6801.470215 171.048065 2840.52002 175.985031 3430.340088 176.021912 2981.389893 180.253098 1883.849976 185.09201 2346.649902 186.006866 2300.429932 186.09581 1876.800049 195.076065 5508.439941 196.079849 11811.429688 199.071289 4825.490234 199.107849 2092.810059 200.074341 14345.519531 200.10965 7885.089844 204.017365 20501.570312 208.955048 2319.030029 214.209351 2733.570068 221.991394 3771.98999 222.027695 8831.549805 227.102264 22567.390625 228.105576 93262.203125 231.976868 2347.310059 232.012054 7993.169922 232.045898 1973.469971 250.022842 6202.399902 250.055557 2651.379883 260.938446 1726.650024 273.163177 244225.53125 292.280121 2233.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390051 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC(O)C(=O)N1C(=O)CC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)9(16)5-7(14)10(17)13-6(11(18)19)3-4-8(13)15/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=FKJDVLGGXZJYQF-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390051 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390051 SCANS=34265 53.493771 1810.319946 56.01376 12496.240234 56.050282 5537.160156 57.017319 2863.080078 58.06599 90959.617188 59.062969 2643.600098 59.069328 26476.390625 68.289673 2217.22998 84.044983 269939.6875 84.081383 69492.84375 84.960136 2665.699951 85.048424 15581.429688 85.084633 41606.050781 86.060303 2769.540039 86.091621 4105.75 86.097 110020.53125 86.100937 2036.52002 86.102386 2437.77002 87.09465 4594.399902 87.100227 73042.789062 87.105423 4125.160156 92.548378 4372.609863 92.553963 4641.299805 98.060417 16496.150391 99.063766 10947.919922 102.055122 4601.040039 116.070877 41914.429688 122.059769 3763.129883 126.406723 2684.790039 128.070084 2446.560059 129.059402 3008.310059 129.07634 6843.669922 129.082382 16854.009766 129.086411 11034.480469 129.10231 2383811.25 129.118286 13292.490234 129.122391 16164.040039 129.127991 5983.629883 129.139587 3407.389893 130.050018 64310.988281 130.0737 3452.850098 130.079605 6958.680176 130.105942 2154490.75 130.121918 8744.410156 130.126038 14798.019531 130.131439 5825.22998 130.143555 4324.279785 140.00209 6546.899902 140.546661 2792.97998 141.78688 2374.159912 142.040833 1578.02002 142.049866 106255.203125 143.053253 79752.679688 144.06543 211338.515625 145.04982 3873.570068 145.068924 45841.859375 147.103806 2347.800049 157.069351 2914.189941 158.012161 5240.290039 162.075851 40017.71875 167.081238 24490.109375 195.076324 33101.640625 199.071213 32081.529297 200.07457 68719.046875 204.016663 14202.589844 213.087067 5164.810059 214.211319 5511.839844 222.028442 5036.910156 223.070908 7776.810059 227.102203 76970.101562 228.105698 298883.875 232.011673 5647.959961 241.081131 22647.609375 255.096954 6274.620117 273.104614 3323.030029 273.113861 7343.810059 273.163177 959864.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390052 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC(O)C(=O)N1C(=O)CC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)9(16)5-7(14)10(17)13-6(11(18)19)3-4-8(13)15/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=FKJDVLGGXZJYQF-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390052 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390052 SCANS=34266 50.396412 1204.800049 50.973888 1409.839966 56.01405 1847.589966 56.05032 4211.839844 58.065971 16532.859375 59.069401 4262.029785 69.334419 1925.560059 80.024071 1720.540039 81.186432 1688.380005 83.049309 1545.969971 84.034477 2807.870117 84.044983 392732.25 84.081253 11992.219727 84.960243 3455.850098 85.048233 5554.490234 85.084572 8343.919922 86.096962 18114.410156 87.095787 1740.130005 87.100288 11437.139648 90.593369 1408.219971 92.550697 6641.419922 98.060333 4552.990234 99.063911 3224.419922 102.971336 1750.23999 116.070824 51024.390625 124.346169 1888.619995 128.034653 1809.469971 129.102264 449295.40625 130.04216 1669.099976 130.04985 116170.359375 130.105957 394154.34375 139.049423 2663.679932 139.086182 2679.689941 140.001831 5816.810059 140.090363 2867.889893 142.049866 26607.130859 143.053543 17479.900391 144.042267 4770.779785 144.06543 779482.6875 145.069168 10070.219727 150.552338 2060.649902 153.064835 2084.909912 158.011856 13221.919922 167.080948 3231.810059 168.084564 6801.470215 171.048065 2840.52002 175.985031 3430.340088 176.021912 2981.389893 180.253098 1883.849976 185.09201 2346.649902 186.006866 2300.429932 186.09581 1876.800049 195.076065 5508.439941 196.079849 11811.429688 199.071289 4825.490234 199.107849 2092.810059 200.074341 14345.519531 200.10965 7885.089844 204.017365 20501.570312 208.955048 2319.030029 214.209351 2733.570068 221.991394 3771.98999 222.027695 8831.549805 227.102264 22567.390625 228.105576 93262.203125 231.976868 2347.310059 232.012054 7993.169922 232.045898 1973.469971 250.022842 6202.399902 250.055557 2651.379883 260.938446 1726.650024 273.163177 244225.53125 292.280121 2233.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390053 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C(O)CC(=O)N1C(=O)CC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(17)7(14)5-9(16)13-6(11(18)19)3-4-8(13)15/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=MSAVOLIUFIVOKO-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390053 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390053 SCANS=34267 53.493771 1810.319946 56.01376 12496.240234 56.050282 5537.160156 57.017319 2863.080078 58.06599 90959.617188 59.062969 2643.600098 59.069328 26476.390625 68.289673 2217.22998 84.044983 269939.6875 84.081383 69492.84375 84.960136 2665.699951 85.048424 15581.429688 85.084633 41606.050781 86.060303 2769.540039 86.091621 4105.75 86.097 110020.53125 86.100937 2036.52002 86.102386 2437.77002 87.09465 4594.399902 87.100227 73042.789062 87.105423 4125.160156 92.548378 4372.609863 92.553963 4641.299805 98.060417 16496.150391 99.063766 10947.919922 102.055122 4601.040039 116.070877 41914.429688 122.059769 3763.129883 126.406723 2684.790039 128.070084 2446.560059 129.059402 3008.310059 129.07634 6843.669922 129.082382 16854.009766 129.086411 11034.480469 129.10231 2383811.25 129.118286 13292.490234 129.122391 16164.040039 129.127991 5983.629883 129.139587 3407.389893 130.050018 64310.988281 130.0737 3452.850098 130.079605 6958.680176 130.105942 2154490.75 130.121918 8744.410156 130.126038 14798.019531 130.131439 5825.22998 130.143555 4324.279785 140.00209 6546.899902 140.546661 2792.97998 141.78688 2374.159912 142.040833 1578.02002 142.049866 106255.203125 143.053253 79752.679688 144.06543 211338.515625 145.04982 3873.570068 145.068924 45841.859375 147.103806 2347.800049 157.069351 2914.189941 158.012161 5240.290039 162.075851 40017.71875 167.081238 24490.109375 195.076324 33101.640625 199.071213 32081.529297 200.07457 68719.046875 204.016663 14202.589844 213.087067 5164.810059 214.211319 5511.839844 222.028442 5036.910156 223.070908 7776.810059 227.102203 76970.101562 228.105698 298883.875 232.011673 5647.959961 241.081131 22647.609375 255.096954 6274.620117 273.104614 3323.030029 273.113861 7343.810059 273.163177 959864.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390054 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Pyroglutamic acid_malic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C(O)CC(=O)N1C(=O)CC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-12(2)10(17)7(14)5-9(16)13-6(11(18)19)3-4-8(13)15/h6-7,14H,3-5H2,1-2H3,(H,18,19)/t6-,7?/m0/s1 INCHIAUX=MSAVOLIUFIVOKO-PKPIPKONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390054 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390054 SCANS=34268 50.396412 1204.800049 50.973888 1409.839966 56.01405 1847.589966 56.05032 4211.839844 58.065971 16532.859375 59.069401 4262.029785 69.334419 1925.560059 80.024071 1720.540039 81.186432 1688.380005 83.049309 1545.969971 84.034477 2807.870117 84.044983 392732.25 84.081253 11992.219727 84.960243 3455.850098 85.048233 5554.490234 85.084572 8343.919922 86.096962 18114.410156 87.095787 1740.130005 87.100288 11437.139648 90.593369 1408.219971 92.550697 6641.419922 98.060333 4552.990234 99.063911 3224.419922 102.971336 1750.23999 116.070824 51024.390625 124.346169 1888.619995 128.034653 1809.469971 129.102264 449295.40625 130.04216 1669.099976 130.04985 116170.359375 130.105957 394154.34375 139.049423 2663.679932 139.086182 2679.689941 140.001831 5816.810059 140.090363 2867.889893 142.049866 26607.130859 143.053543 17479.900391 144.042267 4770.779785 144.06543 779482.6875 145.069168 10070.219727 150.552338 2060.649902 153.064835 2084.909912 158.011856 13221.919922 167.080948 3231.810059 168.084564 6801.470215 171.048065 2840.52002 175.985031 3430.340088 176.021912 2981.389893 180.253098 1883.849976 185.09201 2346.649902 186.006866 2300.429932 186.09581 1876.800049 195.076065 5508.439941 196.079849 11811.429688 199.071289 4825.490234 199.107849 2092.810059 200.074341 14345.519531 200.10965 7885.089844 204.017365 20501.570312 208.955048 2319.030029 214.209351 2733.570068 221.991394 3771.98999 222.027695 8831.549805 227.102264 22567.390625 228.105576 93262.203125 231.976868 2347.310059 232.012054 7993.169922 232.045898 1973.469971 250.022842 6202.399902 250.055557 2651.379883 260.938446 1726.650024 273.163177 244225.53125 292.280121 2233.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390055 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390055 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390055 SCANS=34269 50.817638 3770.219971 55.215809 3093.560059 57.034279 15188.240234 58.066319 20004.570312 59.073879 5145.209961 60.081612 361835.875 60.08379 6568.040039 63.86734 3468.189941 84.960358 6695.850098 85.028969 304375.125 85.034248 6863.319824 86.097099 3949.280029 92.549004 7624.279785 92.554413 6056.359863 97.133278 3404.449951 102.09169 328542.90625 102.101692 5364.950195 103.039307 1057254.0 103.053543 5636.669922 105.739922 3960.399902 111.09198 4179.819824 117.074051 7798.629883 121.049713 9726.110352 148.856812 4005.199951 154.13414 5479.950195 162.059814 7092.649902 162.075729 13890.69043 162.084244 32733.179688 162.112289 4959089.5 162.134125 23604.660156 162.140747 31014.570312 170.164734 5972.910156 END IONS BEGIN IONS TITLE=CCMSLIB00017390056 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390056 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390056 SCANS=34270 50.417351 3542.070068 52.30312 3776.620117 56.337029 3407.51001 57.034321 50860.148438 58.063278 11189.839844 58.066368 58429.289062 59.073639 27152.419922 60.081589 1093492.375 61.02916 5513.549805 62.606209 4048.75 84.960228 7906.709961 85.018341 6201.600098 85.028931 1055603.25 89.379578 4195.060059 92.547836 5870.379883 92.553009 9491.669922 98.716988 4851.819824 102.086456 22303.529297 102.09166 1099788.25 102.105698 6199.319824 103.01178 6270.27002 103.025146 24912.890625 103.028091 24204.669922 103.034286 73915.75 103.039268 3474098.5 103.050774 13880.629883 103.05352 22426.210938 120.981567 5659.060059 121.049637 18285.619141 162.053864 7920.259766 162.058823 12611.219727 162.083817 93459.257812 162.090347 72275.359375 162.112213 14285019.0 162.140701 82815.578125 162.148758 35260.921875 162.156937 16605.910156 162.163712 10073.349609 END IONS BEGIN IONS TITLE=CCMSLIB00017390057 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-L-glutamic acid_Carnitine (known isomers: 1; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NC(CCC(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C14H24N2O7/c1-9(17)15-11(5-6-12(18)19)14(22)23-10(7-13(20)21)8-16(2,3)4/h10-11H,5-8H2,1-4H3,(H2-,15,17,18,19,20,21) INCHIAUX=YSYXCEPKYVETIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390057 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390057 SCANS=34271 59.645039 1292.160034 60.08139 4374.970215 69.859322 1203.310059 73.011093 1361.290039 73.918877 1202.119995 84.044983 21681.919922 85.028923 23293.060547 92.552696 2567.330078 94.483643 1360.099976 102.055023 9378.419922 105.106857 1435.589966 111.534973 1483.910034 114.931702 1385.180054 130.049866 42002.769531 131.033691 2678.830078 144.065323 3034.570068 144.101776 6237.080078 148.059799 3344.72998 162.111725 7232.910156 172.060959 6891.890137 186.076004 6396.02002 190.070663 4352.890137 214.070679 34905.121094 232.081192 12138.230469 274.091614 4083.179932 314.752136 1739.800049 333.164764 70945.398438 END IONS BEGIN IONS TITLE=CCMSLIB00017390058 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-L-glutamic acid_Carnitine (known isomers: 1; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NC(CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-9(17)15-11(14(21)22)5-6-13(20)23-10(7-12(18)19)8-16(2,3)4/h10-11H,5-8H2,1-4H3,(H2-,15,17,18,19,21,22) INCHIAUX=XOTRDEHYKITZLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390058 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390058 SCANS=34272 59.645039 1292.160034 60.08139 4374.970215 69.859322 1203.310059 73.011093 1361.290039 73.918877 1202.119995 84.044983 21681.919922 85.028923 23293.060547 92.552696 2567.330078 94.483643 1360.099976 102.055023 9378.419922 105.106857 1435.589966 111.534973 1483.910034 114.931702 1385.180054 130.049866 42002.769531 131.033691 2678.830078 144.065323 3034.570068 144.101776 6237.080078 148.059799 3344.72998 162.111725 7232.910156 172.060959 6891.890137 186.076004 6396.02002 190.070663 4352.890137 214.070679 34905.121094 232.081192 12138.230469 274.091614 4083.179932 314.752136 1739.800049 333.164764 70945.398438 END IONS BEGIN IONS TITLE=CCMSLIB00017390059 PEPMASS=350.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=alpha-Cyano-4-Hydroxycinnamic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C(C#N)=C/c1ccc(O)cc1 INCHI=InChI=1S/C17H20N2O5/c1-19(2,3)11-15(9-16(21)22)24-17(23)13(10-18)8-12-4-6-14(20)7-5-12/h4-8,15H,9,11H2,1-3H3,(H-,20,21,22,23) INCHIAUX=WPOWHQSBPCEPII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390059 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390059 SCANS=34273 50.20219 17528.199219 52.438129 16595.130859 58.065659 1094012.375 60.269051 18939.050781 68.163727 22946.980469 70.065742 22509.609375 84.081268 74628.578125 86.096901 53228.070312 98.060204 40357.050781 107.049156 196889.40625 121.028526 928851.625 129.10228 234748.84375 134.060501 47815.359375 136.574554 34219.828125 141.066086 249315.671875 141.075623 27550.070312 143.045441 37891.148438 169.076385 32461.490234 169.097305 1606381.0 183.076859 28366.289062 185.092926 95920.429688 194.344986 23618.580078 234.077057 44672.050781 261.087189 33334.160156 279.134216 41382.578125 289.118835 864921.4375 305.114319 113392.203125 332.160095 291379.5 338.21228 32980.46875 350.170471 246299.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390070 PEPMASS=278.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Malic acid_Carnitine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C(O)CC(=O)O INCHI=InChI=1S/C11H19NO7/c1-12(2,3)6-7(4-9(14)15)19-11(18)8(13)5-10(16)17/h7-8,13H,4-6H2,1-3H3,(H-,14,15,16,17) INCHIAUX=MKHNYAHVVLJTME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390070 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390070 SCANS=34284 57.03429 1702.150024 60.081661 7999.629883 65.518242 1238.579956 72.04496 2192.72998 83.654083 1149.02002 84.076408 1298.209961 85.024063 1858.47998 85.028961 26965.669922 86.653687 1128.890015 89.023804 1761.589966 90.948036 3810.649902 92.549057 4623.490234 93.956367 1447.189941 96.206787 1296.920044 102.055153 1642.349976 102.091637 6432.22998 103.039284 70289.148438 108.958344 2295.080078 116.070686 7492.319824 121.049316 1947.47998 133.965485 2257.949951 136.973907 1412.719971 144.065323 3171.26001 144.958527 1899.73999 147.084991 1439.859985 150.546112 1436.449951 151.976807 12809.349609 156.137894 5796.819824 162.076187 2069.25 162.098694 1876.089966 162.112274 57096.289062 162.968262 1749.579956 165.328888 1611.72998 177.955963 3971.159912 177.992172 2352.040039 203.970505 2231.51001 205.985977 1703.380005 208.959259 3273.360107 208.997086 1727.689941 219.050125 8031.649902 223.961853 1490.579956 278.123016 171114.53125 291.236542 1558.280029 292.512115 1642.630005 END IONS BEGIN IONS TITLE=CCMSLIB00017390071 PEPMASS=278.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Malic acid_Carnitine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-12(2,3)6-7(4-9(14)15)19-10(16)5-8(13)11(17)18/h7-8,13H,4-6H2,1-3H3,(H-,14,15,17,18) INCHIAUX=LBOGPZAIAOIHLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390071 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390071 SCANS=34285 57.03429 1702.150024 60.081661 7999.629883 65.518242 1238.579956 72.04496 2192.72998 83.654083 1149.02002 84.076408 1298.209961 85.024063 1858.47998 85.028961 26965.669922 86.653687 1128.890015 89.023804 1761.589966 90.948036 3810.649902 92.549057 4623.490234 93.956367 1447.189941 96.206787 1296.920044 102.055153 1642.349976 102.091637 6432.22998 103.039284 70289.148438 108.958344 2295.080078 116.070686 7492.319824 121.049316 1947.47998 133.965485 2257.949951 136.973907 1412.719971 144.065323 3171.26001 144.958527 1899.73999 147.084991 1439.859985 150.546112 1436.449951 151.976807 12809.349609 156.137894 5796.819824 162.076187 2069.25 162.098694 1876.089966 162.112274 57096.289062 162.968262 1749.579956 165.328888 1611.72998 177.955963 3971.159912 177.992172 2352.040039 203.970505 2231.51001 205.985977 1703.380005 208.959259 3273.360107 208.997086 1727.689941 219.050125 8031.649902 223.961853 1490.579956 278.123016 171114.53125 291.236542 1558.280029 292.512115 1642.630005 END IONS BEGIN IONS TITLE=CCMSLIB00017390072 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390072 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390072 SCANS=34286 53.626202 2833.320068 57.034271 24608.880859 58.066341 29255.339844 59.074051 11013.0 60.081589 516975.5625 60.084061 6473.680176 61.029209 3259.689941 62.150082 3448.909912 85.028931 471649.0625 92.549492 6138.149902 96.94072 3684.530029 102.091667 477670.09375 103.039284 1581843.125 103.053284 9213.519531 121.049477 14001.259766 144.065353 6694.950195 146.883362 3533.459961 162.083908 41832.078125 162.089508 24032.560547 162.112244 6828740.0 162.122864 117971.070312 162.133667 47661.578125 162.140381 49651.441406 162.148361 18941.150391 162.165527 10740.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390073 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390073 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390073 SCANS=34287 50.204231 2427.030029 52.72945 2111.969971 57.03437 30588.400391 58.066349 31615.449219 58.113091 2823.860107 59.07415 14324.709961 60.081638 585945.125 60.083988 11723.610352 60.234699 2561.899902 61.029289 4898.060059 84.960312 35113.46875 85.029007 517637.6875 88.593468 2727.669922 92.552643 13105.370117 102.091751 554993.4375 102.970612 8991.040039 103.025124 10799.389648 103.027946 8775.580078 103.03936 1858002.375 103.050713 12667.660156 103.053497 15788.480469 103.05777 3745.419922 103.554527 2671.830078 103.629387 2840.909912 111.091583 3348.409912 116.972107 4940.709961 120.981003 7125.790039 121.049652 13576.580078 129.503433 3265.76001 143.996918 7186.919922 154.133896 5617.419922 162.061081 4641.620117 162.06752 8749.740234 162.083679 39999.019531 162.11235 7497763.5 162.123276 114249.773438 162.134186 56313.519531 162.140213 58787.140625 162.148849 22088.089844 162.155746 8029.759766 162.166077 7627.100098 END IONS BEGIN IONS TITLE=CCMSLIB00017390074 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390074 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390074 SCANS=34288 57.034431 13078.950195 58.066429 13671.30957 59.074169 6867.220215 60.081661 266982.0625 68.470444 1261.27002 71.909439 1350.0 84.960358 34855.769531 85.029037 249306.921875 92.551132 2839.389893 94.184311 1412.670044 102.086723 5318.02002 102.091766 269324.21875 102.970802 13744.379883 103.025124 7017.370117 103.028358 4809.779785 103.039391 854523.125 103.053551 5633.560059 115.841652 1660.180054 116.972298 10402.209961 117.979858 6951.709961 120.981003 14517.679688 121.050003 9038.129883 132.966568 1956.640015 138.991776 2224.580078 143.99649 7200.629883 145.298233 1566.670044 162.00766 4227.580078 162.049789 2070.73999 162.06015 3705.030029 162.083862 23292.210938 162.112411 3551401.0 162.140732 20495.75 162.165939 2198.300049 162.171494 3450.939941 END IONS BEGIN IONS TITLE=CCMSLIB00017390075 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390075 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390075 SCANS=34289 53.592171 929.440002 57.034359 1269.849976 58.06596 2030.5 60.081589 21552.009766 62.34145 905.919983 72.081413 1162.439941 72.571289 1138.02002 75.787956 1052.969971 76.705177 1155.329956 84.081146 1223.02002 84.960411 7093.810059 85.028923 22082.759766 86.096817 2004.099976 92.551842 2595.090088 95.306473 1062.22998 102.091583 24293.949219 102.970367 2193.02002 103.039268 76684.84375 103.04631 2763.810059 107.633003 1224.849976 114.115318 1200.699951 115.086739 1028.810059 116.090431 1630.25 117.054123 1309.160034 117.074013 2261.040039 117.091469 1049.810059 120.980614 2928.879883 127.07357 1032.069946 128.118164 1367.089966 132.754959 1078.73999 143.118027 1917.390015 144.100571 1267.72998 156.149368 1281.680054 162.054199 2431.709961 162.112213 342563.15625 162.12706 2036.849976 167.416931 1069.540039 170.164749 3848.199951 END IONS BEGIN IONS TITLE=CCMSLIB00017390076 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-16(2)14(19)10-6-5-9-13(18)15-11-7-3-4-8-12(11)17/h3-4,7-8,17H,5-6,9-10H2,1-2H3,(H,15,18) INCHIAUX=UKEOZZBAZCMOTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390076 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390076 SCANS=34290 55.055119 6001.100098 56.014061 27992.199219 56.05043 7280.200195 57.017719 6268.720215 58.066051 327071.21875 58.068981 13061.230469 59.062931 7121.319824 59.069328 50081.300781 64.109642 6572.620117 67.055054 8525.509766 69.03421 11766.379883 69.07074 25056.150391 70.066093 9055.610352 70.380493 6064.370117 71.073776 9134.400391 72.041191 11880.860352 72.045174 205785.484375 72.081467 14289.269531 73.048943 6035.370117 79.054771 13720.69043 80.713997 7428.370117 81.070618 10221.379883 82.065918 12990.639648 82.323036 7811.569824 84.04512 22167.880859 84.081451 224147.390625 84.085312 4729.680176 85.084793 38974.808594 86.097076 558396.625 86.10099 10896.990234 86.102493 13214.169922 87.100227 87570.023438 92.549393 43983.621094 93.07032 34229.929688 94.073868 18809.960938 95.086037 8991.610352 96.08136 33951.5 97.08461 7558.140137 100.100159 10463.129883 103.123398 172775.796875 104.126808 20079.320312 107.08609 45851.839844 108.044693 19646.650391 108.089073 20224.880859 109.101707 10586.589844 109.255508 8620.75 110.060448 21603.640625 110.097168 11651.549805 112.121231 7049.430176 114.091843 12251.459961 115.087189 12819.849609 119.603523 12814.120117 121.100594 9139.219727 123.092293 8546.650391 126.109848 10101.19043 127.087517 8148.950195 128.107193 1158416.875 128.608719 15461.860352 129.036118 6689.830078 129.082443 39238.140625 129.086502 25915.390625 129.102386 5487703.0 129.122269 40452.738281 129.127823 11384.80957 130.106033 1522894.0 131.108139 74175.890625 133.619461 15256.5 135.055542 32003.560547 135.116898 54984.320312 136.039062 13333.299805 136.120285 25001.830078 138.127365 46734.289062 141.114761 128627.203125 142.122559 24363.560547 142.132462 16781.810547 142.624527 22562.339844 145.097183 235429.734375 145.108536 14241.009766 146.102127 7099.879883 147.115128 8325.530273 148.12294 54660.039062 148.624359 55069.808594 148.638336 33268.300781 149.126923 15153.849609 151.137512 14076.330078 152.143417 305825.59375 153.146866 167719.8125 154.122528 21264.660156 154.149704 11582.280273 155.646362 44416.839844 156.101959 1727710.25 156.148224 120140.476562 156.649841 15553.240234 157.154648 10755.480469 163.086533 186555.28125 163.64357 174168.65625 164.145676 19793.759766 164.650894 11451.480469 165.153183 13539.25 165.654785 9838.589844 166.122406 8041.549805 168.138397 11556.209961 170.651443 15836.459961 171.152679 41998.78125 171.653702 10091.040039 174.091507 16337.019531 174.160339 44550.390625 175.086594 42782.441406 175.163284 20605.050781 176.633347 57878.140625 177.417587 7894.029785 180.137985 32757.650391 181.141556 21297.560547 183.640564 14613.400391 184.132385 26004.390625 184.144592 13728.879883 184.156906 13911.69043 192.102661 57262.699219 193.180313 9014.070312 193.682175 31933.769531 198.148941 217094.0625 198.185699 10124.269531 199.149979 70894.976562 199.162613 154381.734375 199.663437 20940.419922 200.156052 13552.849609 202.086182 59711.679688 206.170364 32156.830078 206.671906 146844.0 207.173355 33960.03125 211.18721 7743.220215 212.165604 47492.269531 220.097153 86640.742188 220.144455 33967.25 223.18042 11041.030273 224.144455 13612.230469 224.164536 110059.617188 225.195663 60119.660156 226.180237 247436.84375 226.200104 34068.578125 227.183441 219163.984375 228.186478 23578.119141 228.69989 34737.871094 229.200699 215337.203125 229.703537 42846.660156 234.680878 53794.558594 237.195892 18228.689453 238.179672 141973.34375 238.200394 19562.419922 239.183426 149579.5625 239.209915 20588.480469 240.18512 19989.599609 242.190521 14447.299805 251.210571 10154.570312 257.221741 22251.679688 264.719666 16008.169922 265.227356 58523.828125 266.231445 68685.523438 267.233643 15085.099609 269.222382 173545.734375 283.237885 1103236.0 284.24115 1553772.625 285.243713 231028.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017390077 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-16(2)14(19)10-6-5-9-13(18)15-11-7-3-4-8-12(11)17/h3-4,7-8,17H,5-6,9-10H2,1-2H3,(H,15,18) INCHIAUX=UKEOZZBAZCMOTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390077 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390077 SCANS=34291 53.33223 6001.069824 55.019112 8135.009766 55.055241 17484.189453 56.014271 9934.490234 56.272949 5684.399902 57.07069 15146.700195 58.063801 6214.609863 58.066051 274571.4375 58.068958 13582.339844 59.069328 7047.850098 67.05526 9349.519531 72.039299 7944.529785 72.041122 12485.299805 72.045212 394811.90625 72.081734 18464.509766 73.076912 21252.779297 73.089371 27739.429688 81.070663 12039.900391 82.065552 18795.650391 82.339851 6071.629883 83.049767 38604.171875 84.045082 14918.839844 84.076859 4576.439941 84.081421 143634.046875 85.065514 44850.71875 86.097069 286085.1875 92.552628 16767.470703 93.070389 35648.671875 96.081253 11709.5 98.58889 9724.679688 100.099792 47274.441406 103.123466 144901.984375 108.045128 35306.179688 110.060432 199832.53125 110.067627 14106.169922 110.096748 102210.382812 110.103699 9591.780273 111.04451 49913.671875 112.094231 11941.120117 113.820518 7294.290039 114.09182 37245.109375 119.593979 9988.620117 121.101082 51155.820312 123.091843 7150.160156 126.109863 20498.740234 127.0868 35806.21875 128.107193 3410169.5 129.05513 19497.730469 129.102402 3630454.5 129.122269 24131.630859 129.127914 9402.219727 130.106049 154908.625 132.044724 23670.169922 133.051788 10385.5 134.622833 10564.230469 135.05513 48460.570312 136.03949 60910.140625 138.091232 79868.65625 138.119431 4152.810059 138.127716 201372.796875 139.130737 8556.429688 141.114822 295346.21875 141.616699 18836.400391 143.116791 7235.709961 143.628357 13512.959961 145.097214 1714998.375 146.101395 45130.570312 147.054581 8389.669922 147.612915 9116.089844 148.122833 65608.4375 148.624329 99526.71875 148.638397 77915.34375 149.125824 13365.339844 152.143173 9730.900391 154.122726 28411.939453 156.075546 31254.480469 156.10199 4303678.0 156.123383 19139.300781 156.128464 32387.179688 156.14975 14242.879883 156.617661 27445.609375 160.013214 7639.370117 161.62796 36696.621094 162.129272 8714.419922 163.086609 270546.53125 163.643723 354407.8125 163.655167 6599.169922 164.145432 31971.689453 165.139145 8743.820312 166.122955 14514.370117 168.138184 20988.060547 169.141586 13048.80957 170.651352 47747.25 171.153168 104935.023438 174.091522 166286.609375 174.160034 30326.529297 175.086761 52502.871094 176.633255 165779.28125 177.135239 18002.099609 184.13327 158997.03125 184.157181 140602.375 184.172318 8665.389648 184.658585 10081.290039 192.084015 8522.580078 192.101807 165173.546875 192.118118 13153.179688 193.18071 25876.890625 193.682404 58894.609375 194.169418 14560.280273 194.184799 11719.30957 198.149384 11174.049805 199.162354 498352.90625 199.664658 47065.199219 202.086273 298146.59375 202.105576 14888.230469 206.172089 7710.600098 211.180283 51945.640625 212.165405 304237.78125 212.182571 5863.850098 213.168198 14755.759766 220.096985 103417.796875 220.143936 41746.910156 223.180511 23014.060547 224.164413 259819.828125 224.181473 5678.649902 225.16629 10594.349609 226.180435 15096.870117 227.184464 7938.740234 229.134125 17067.789062 230.482025 6991.279785 234.680908 289695.1875 235.1819 45273.300781 238.179657 31250.710938 239.184021 31133.140625 239.211487 243454.125 240.214981 13339.450195 242.174316 10947.129883 247.144379 103840.03125 251.211243 22078.900391 257.222321 354636.375 258.224701 31351.460938 265.154999 63901.03125 265.205261 17181.050781 269.222137 419521.84375 270.225769 41639.128906 271.23938 11930.360352 272.239807 15204.030273 283.238342 11477.030273 284.242249 14364.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390078 PEPMASS=287.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-16(2)14(19)10-6-5-9-13(18)15-11-7-3-4-8-12(11)17/h3-4,7-8,17H,5-6,9-10H2,1-2H3,(H,15,18) INCHIAUX=UKEOZZBAZCMOTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390078 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390078 SCANS=34292 54.783329 1235.780029 59.308559 1107.170044 60.37999 1409.859985 71.783569 1873.099976 86.096657 2291.090088 92.550102 3256.330078 98.518883 1499.030029 101.864563 1325.98999 107.871582 1316.619995 113.252533 1463.630005 129.102203 6297.799805 136.075729 8959.429688 145.096863 2117.800049 161.821487 1364.76001 170.134613 1683.199951 170.63681 2991.780029 193.16658 1826.349976 219.060776 2544.540039 238.486877 1419.300049 240.196213 1370.300049 242.079315 1713.180054 242.17482 4088.949951 266.559601 1508.550049 269.125885 71910.40625 287.136322 699377.5 287.201569 4275.330078 287.221527 2093.209961 299.80545 1580.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017390079 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)Nc1ccccc1O)C(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(14(19)16(2)3)8-9-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=NQRSIMOFBMRMHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390079 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390079 SCANS=34293 55.055119 6001.100098 56.014061 27992.199219 56.05043 7280.200195 57.017719 6268.720215 58.066051 327071.21875 58.068981 13061.230469 59.062931 7121.319824 59.069328 50081.300781 64.109642 6572.620117 67.055054 8525.509766 69.03421 11766.379883 69.07074 25056.150391 70.066093 9055.610352 70.380493 6064.370117 71.073776 9134.400391 72.041191 11880.860352 72.045174 205785.484375 72.081467 14289.269531 73.048943 6035.370117 79.054771 13720.69043 80.713997 7428.370117 81.070618 10221.379883 82.065918 12990.639648 82.323036 7811.569824 84.04512 22167.880859 84.081451 224147.390625 84.085312 4729.680176 85.084793 38974.808594 86.097076 558396.625 86.10099 10896.990234 86.102493 13214.169922 87.100227 87570.023438 92.549393 43983.621094 93.07032 34229.929688 94.073868 18809.960938 95.086037 8991.610352 96.08136 33951.5 97.08461 7558.140137 100.100159 10463.129883 103.123398 172775.796875 104.126808 20079.320312 107.08609 45851.839844 108.044693 19646.650391 108.089073 20224.880859 109.101707 10586.589844 109.255508 8620.75 110.060448 21603.640625 110.097168 11651.549805 112.121231 7049.430176 114.091843 12251.459961 115.087189 12819.849609 119.603523 12814.120117 121.100594 9139.219727 123.092293 8546.650391 126.109848 10101.19043 127.087517 8148.950195 128.107193 1158416.875 128.608719 15461.860352 129.036118 6689.830078 129.082443 39238.140625 129.086502 25915.390625 129.102386 5487703.0 129.122269 40452.738281 129.127823 11384.80957 130.106033 1522894.0 131.108139 74175.890625 133.619461 15256.5 135.055542 32003.560547 135.116898 54984.320312 136.039062 13333.299805 136.120285 25001.830078 138.127365 46734.289062 141.114761 128627.203125 142.122559 24363.560547 142.132462 16781.810547 142.624527 22562.339844 145.097183 235429.734375 145.108536 14241.009766 146.102127 7099.879883 147.115128 8325.530273 148.12294 54660.039062 148.624359 55069.808594 148.638336 33268.300781 149.126923 15153.849609 151.137512 14076.330078 152.143417 305825.59375 153.146866 167719.8125 154.122528 21264.660156 154.149704 11582.280273 155.646362 44416.839844 156.101959 1727710.25 156.148224 120140.476562 156.649841 15553.240234 157.154648 10755.480469 163.086533 186555.28125 163.64357 174168.65625 164.145676 19793.759766 164.650894 11451.480469 165.153183 13539.25 165.654785 9838.589844 166.122406 8041.549805 168.138397 11556.209961 170.651443 15836.459961 171.152679 41998.78125 171.653702 10091.040039 174.091507 16337.019531 174.160339 44550.390625 175.086594 42782.441406 175.163284 20605.050781 176.633347 57878.140625 177.417587 7894.029785 180.137985 32757.650391 181.141556 21297.560547 183.640564 14613.400391 184.132385 26004.390625 184.144592 13728.879883 184.156906 13911.69043 192.102661 57262.699219 193.180313 9014.070312 193.682175 31933.769531 198.148941 217094.0625 198.185699 10124.269531 199.149979 70894.976562 199.162613 154381.734375 199.663437 20940.419922 200.156052 13552.849609 202.086182 59711.679688 206.170364 32156.830078 206.671906 146844.0 207.173355 33960.03125 211.18721 7743.220215 212.165604 47492.269531 220.097153 86640.742188 220.144455 33967.25 223.18042 11041.030273 224.144455 13612.230469 224.164536 110059.617188 225.195663 60119.660156 226.180237 247436.84375 226.200104 34068.578125 227.183441 219163.984375 228.186478 23578.119141 228.69989 34737.871094 229.200699 215337.203125 229.703537 42846.660156 234.680878 53794.558594 237.195892 18228.689453 238.179672 141973.34375 238.200394 19562.419922 239.183426 149579.5625 239.209915 20588.480469 240.18512 19989.599609 242.190521 14447.299805 251.210571 10154.570312 257.221741 22251.679688 264.719666 16008.169922 265.227356 58523.828125 266.231445 68685.523438 267.233643 15085.099609 269.222382 173545.734375 283.237885 1103236.0 284.24115 1553772.625 285.243713 231028.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017390080 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)Nc1ccccc1O)C(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(14(19)16(2)3)8-9-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=NQRSIMOFBMRMHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390080 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390080 SCANS=34294 53.33223 6001.069824 55.019112 8135.009766 55.055241 17484.189453 56.014271 9934.490234 56.272949 5684.399902 57.07069 15146.700195 58.063801 6214.609863 58.066051 274571.4375 58.068958 13582.339844 59.069328 7047.850098 67.05526 9349.519531 72.039299 7944.529785 72.041122 12485.299805 72.045212 394811.90625 72.081734 18464.509766 73.076912 21252.779297 73.089371 27739.429688 81.070663 12039.900391 82.065552 18795.650391 82.339851 6071.629883 83.049767 38604.171875 84.045082 14918.839844 84.076859 4576.439941 84.081421 143634.046875 85.065514 44850.71875 86.097069 286085.1875 92.552628 16767.470703 93.070389 35648.671875 96.081253 11709.5 98.58889 9724.679688 100.099792 47274.441406 103.123466 144901.984375 108.045128 35306.179688 110.060432 199832.53125 110.067627 14106.169922 110.096748 102210.382812 110.103699 9591.780273 111.04451 49913.671875 112.094231 11941.120117 113.820518 7294.290039 114.09182 37245.109375 119.593979 9988.620117 121.101082 51155.820312 123.091843 7150.160156 126.109863 20498.740234 127.0868 35806.21875 128.107193 3410169.5 129.05513 19497.730469 129.102402 3630454.5 129.122269 24131.630859 129.127914 9402.219727 130.106049 154908.625 132.044724 23670.169922 133.051788 10385.5 134.622833 10564.230469 135.05513 48460.570312 136.03949 60910.140625 138.091232 79868.65625 138.119431 4152.810059 138.127716 201372.796875 139.130737 8556.429688 141.114822 295346.21875 141.616699 18836.400391 143.116791 7235.709961 143.628357 13512.959961 145.097214 1714998.375 146.101395 45130.570312 147.054581 8389.669922 147.612915 9116.089844 148.122833 65608.4375 148.624329 99526.71875 148.638397 77915.34375 149.125824 13365.339844 152.143173 9730.900391 154.122726 28411.939453 156.075546 31254.480469 156.10199 4303678.0 156.123383 19139.300781 156.128464 32387.179688 156.14975 14242.879883 156.617661 27445.609375 160.013214 7639.370117 161.62796 36696.621094 162.129272 8714.419922 163.086609 270546.53125 163.643723 354407.8125 163.655167 6599.169922 164.145432 31971.689453 165.139145 8743.820312 166.122955 14514.370117 168.138184 20988.060547 169.141586 13048.80957 170.651352 47747.25 171.153168 104935.023438 174.091522 166286.609375 174.160034 30326.529297 175.086761 52502.871094 176.633255 165779.28125 177.135239 18002.099609 184.13327 158997.03125 184.157181 140602.375 184.172318 8665.389648 184.658585 10081.290039 192.084015 8522.580078 192.101807 165173.546875 192.118118 13153.179688 193.18071 25876.890625 193.682404 58894.609375 194.169418 14560.280273 194.184799 11719.30957 198.149384 11174.049805 199.162354 498352.90625 199.664658 47065.199219 202.086273 298146.59375 202.105576 14888.230469 206.172089 7710.600098 211.180283 51945.640625 212.165405 304237.78125 212.182571 5863.850098 213.168198 14755.759766 220.096985 103417.796875 220.143936 41746.910156 223.180511 23014.060547 224.164413 259819.828125 224.181473 5678.649902 225.16629 10594.349609 226.180435 15096.870117 227.184464 7938.740234 229.134125 17067.789062 230.482025 6991.279785 234.680908 289695.1875 235.1819 45273.300781 238.179657 31250.710938 239.184021 31133.140625 239.211487 243454.125 240.214981 13339.450195 242.174316 10947.129883 247.144379 103840.03125 251.211243 22078.900391 257.222321 354636.375 258.224701 31351.460938 265.154999 63901.03125 265.205261 17181.050781 269.222137 419521.84375 270.225769 41639.128906 271.23938 11930.360352 272.239807 15204.030273 283.238342 11477.030273 284.242249 14364.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390081 PEPMASS=287.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)Nc1ccccc1O)C(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(14(19)16(2)3)8-9-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=NQRSIMOFBMRMHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390081 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390081 SCANS=34295 54.783329 1235.780029 59.308559 1107.170044 60.37999 1409.859985 71.783569 1873.099976 86.096657 2291.090088 92.550102 3256.330078 98.518883 1499.030029 101.864563 1325.98999 107.871582 1316.619995 113.252533 1463.630005 129.102203 6297.799805 136.075729 8959.429688 145.096863 2117.800049 161.821487 1364.76001 170.134613 1683.199951 170.63681 2991.780029 193.16658 1826.349976 219.060776 2544.540039 238.486877 1419.300049 240.196213 1370.300049 242.079315 1713.180054 242.17482 4088.949951 266.559601 1508.550049 269.125885 71910.40625 287.136322 699377.5 287.201569 4275.330078 287.221527 2093.209961 299.80545 1580.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017390082 PEPMASS=293.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_suberic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C16H24N2O3/c1-18(2)16(21)12-6-4-3-5-11-15(20)17-13-9-7-8-10-14(13)19/h7-10,19H,3-6,11-12H2,1-2H3,(H,17,20) INCHIAUX=TUWZXXORWOAHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390082 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390082 SCANS=34296 53.1422 1455.689941 54.03508 1312.319946 54.442322 1336.650024 55.019169 1783.449951 55.05518 8215.610352 55.22998 1511.160034 57.02121 1436.119995 57.070969 1801.439941 67.055008 6175.629883 68.050179 2625.389893 69.07061 16377.650391 69.073463 1520.73999 72.045174 56745.648438 74.575844 1602.98999 81.034058 6524.689941 82.065331 2239.050049 83.086166 31311.859375 85.101807 13385.089844 86.097099 3025.320068 90.977257 1601.969971 91.054962 5667.799805 92.050117 1876.069946 92.551537 3927.429932 93.064484 2063.459961 93.07045 37764.851562 95.086098 23690.580078 97.065277 2811.169922 100.076317 3379.949951 103.054764 2034.910034 108.044724 3801.949951 110.060448 71856.84375 110.096802 181633.4375 110.104691 4052.379883 111.080788 79486.351562 114.091713 5462.459961 114.12851 2929.469971 120.044853 2078.409912 121.065353 5515.549805 129.10228 23110.720703 132.044693 5086.830078 133.052414 4249.540039 134.060043 5533.939941 136.039597 3033.709961 137.827423 1626.140015 138.091339 52958.5 139.075333 148255.6875 142.086349 5274.930176 146.060104 20841.699219 154.087372 1886.900024 156.101959 384678.71875 156.125214 3812.5 156.138199 124076.632812 157.086319 3460.350098 158.106064 2571.75 160.076004 3042.899902 166.122574 4410.950195 168.028122 2110.199951 184.098862 9168.459961 184.133224 1473486.75 184.176422 2755.629883 196.132904 2458.560059 202.122665 32588.710938 202.141708 2432.01001 217.268524 2015.719971 230.117706 84412.328125 241.190475 8626.339844 243.182098 2157.01001 248.128113 12266.669922 257.164978 7053.370117 275.175018 85897.226562 293.186005 37663.730469 END IONS BEGIN IONS TITLE=CCMSLIB00017390083 PEPMASS=293.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_suberic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C16H24N2O3/c1-18(2)16(21)12-6-4-3-5-11-15(20)17-13-9-7-8-10-14(13)19/h7-10,19H,3-6,11-12H2,1-2H3,(H,17,20) INCHIAUX=TUWZXXORWOAHMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390083 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390083 SCANS=34297 52.918549 1221.109985 55.005348 1443.530029 55.055019 2580.320068 58.065868 3394.47998 63.059952 1258.439941 67.918213 1235.48999 69.070587 2266.949951 69.782288 1201.089966 72.04126 2728.370117 72.045189 40009.121094 77.457771 1285.52002 77.839691 1280.540039 78.756088 1557.800049 81.034027 6351.649902 83.08625 6926.169922 84.609497 1398.849976 92.549927 2755.620117 93.070053 1361.160034 95.085709 2162.679932 97.580757 2146.060059 100.545692 1745.380005 110.060654 9427.080078 111.080849 35967.289062 114.091568 3399.919922 116.43486 1705.819946 121.064774 2572.26001 129.102371 74564.570312 132.043869 2382.199951 132.60202 2246.820068 139.075363 80190.84375 139.084137 1022.609985 145.096939 7350.160156 146.059998 3956.689941 156.102112 2948.370117 156.13829 63117.648438 157.085922 1547.469971 161.130478 83255.609375 161.632339 8126.120117 166.12233 2631.580078 180.138321 2250.389893 184.133209 240278.28125 190.028809 1557.199951 191.656418 18048.960938 194.153961 3126.26001 196.649078 75276.023438 196.667404 3429.330078 197.150528 7771.759766 199.931015 1576.560059 202.122787 4592.77002 227.175201 12065.389648 230.11795 16528.939453 232.167465 22050.210938 232.669373 4214.459961 248.128357 1926.869995 250.276703 1674.189941 264.195923 40885.480469 264.221344 1110.199951 265.198364 2684.129883 275.175507 28710.919922 282.209045 1743.380005 293.132874 1750.280029 293.186035 16209.730469 309.253326 1837.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017390084 PEPMASS=363.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C21H34N2O3/c1-23(2)21(26)17-11-9-7-5-3-4-6-8-10-16-20(25)22-18-14-12-13-15-19(18)24/h12-15,24H,3-11,16-17H2,1-2H3,(H,22,25) INCHIAUX=AGDHATWIYZGQKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390084 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390084 SCANS=34298 55.05521 17173.439453 57.07069 27141.740234 58.065861 13997.070312 63.551991 6789.709961 67.054817 26796.859375 69.070633 33359.929688 71.086212 27602.509766 72.04512 77583.140625 79.054718 31531.230469 81.07048 75670.71875 82.065666 24257.859375 83.086166 36255.300781 84.081268 29788.199219 85.101677 13584.94043 86.096848 13139.830078 88.112831 13544.969727 92.050003 13843.519531 92.552399 24277.060547 93.070351 73925.890625 95.086037 77016.546875 96.081253 66557.46875 97.065041 8432.19043 97.101562 37139.769531 98.096909 18559.019531 100.11261 10011.330078 105.07003 11478.879883 106.261108 7749.819824 107.085892 83905.796875 108.291588 7150.470215 109.101463 27175.039062 110.060387 475056.0 110.096748 105099.0625 114.091408 15539.959961 121.101357 86535.71875 123.117287 10881.990234 124.112221 174772.28125 128.106766 18623.039062 131.085236 13989.679688 132.044327 17003.580078 133.052216 10408.879883 134.060135 10810.990234 135.116531 23004.210938 137.131699 10817.820312 138.127548 163626.5 142.122757 9678.599609 146.059769 53861.351562 151.217331 6950.97998 152.143005 14017.290039 163.148056 119745.328125 173.132217 20337.220703 180.1745 1417757.625 190.159195 77589.679688 208.16922 74493.210938 226.179916 1317922.5 226.216217 51410.800781 254.211105 2749942.5 254.26535 12970.540039 272.200867 95222.5625 291.987854 8072.759766 300.195465 333976.1875 318.205139 81616.851562 327.242126 36223.441406 345.253235 404706.53125 363.263702 114649.140625 365.346283 9815.370117 END IONS BEGIN IONS TITLE=CCMSLIB00017390085 PEPMASS=263.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_hex-3-enedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC=CCC(=O)Nc1ccccc1O INCHI=InChI=1S/C14H18N2O3/c1-16(2)14(19)10-6-5-9-13(18)15-11-7-3-4-8-12(11)17/h3-8,17H,9-10H2,1-2H3,(H,15,18) INCHIAUX=ZNSVQEILQNFHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390085 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390085 SCANS=34299 51.42638 1091.079956 52.46727 1285.780029 58.06588 4569.279785 60.173061 1157.339966 66.186073 1284.410034 72.045219 179268.1875 72.048866 3498.0 72.051338 2349.820068 80.049957 3775.340088 81.034111 2855.290039 84.076927 1931.790039 84.081467 21472.109375 85.084412 1507.380005 86.097069 6796.22998 90.456963 1195.310059 92.553017 1717.959961 98.096893 2097.02002 108.044868 19869.710938 110.060463 63619.558594 112.076073 18756.349609 120.044724 1924.819946 126.091537 124230.257812 126.107063 2417.889893 128.107071 4776.040039 129.102509 9352.080078 135.114944 1659.280029 135.616486 4037.719971 136.039429 43375.320312 136.075485 6852.259766 140.626755 4036.050049 144.080261 3835.459961 145.097153 8717.280273 148.075836 5976.310059 154.06778 1865.130005 154.086288 121854.523438 154.0961 2185.120117 156.149796 1990.880005 158.059845 3888.699951 170.06044 7408.169922 170.163773 2932.76001 172.06076 2511.23999 172.075745 88845.648438 172.087799 1993.449951 172.090897 3363.689941 176.07074 17181.529297 190.08606 3046.939941 197.666397 2744.959961 200.070663 82471.789062 218.08223 6707.470215 218.12886 4584.040039 221.128632 3471.76001 227.117752 4669.700195 238.180115 2341.790039 245.128479 408928.875 263.13916 31746.949219 263.185028 1888.170044 END IONS BEGIN IONS TITLE=CCMSLIB00017390086 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-10(8-9-13(18)16(2)3)14(19)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,19) INCHIAUX=VWUITUNRHMXTFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390086 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390086 SCANS=34300 55.055119 6001.100098 56.014061 27992.199219 56.05043 7280.200195 57.017719 6268.720215 58.066051 327071.21875 58.068981 13061.230469 59.062931 7121.319824 59.069328 50081.300781 64.109642 6572.620117 67.055054 8525.509766 69.03421 11766.379883 69.07074 25056.150391 70.066093 9055.610352 70.380493 6064.370117 71.073776 9134.400391 72.041191 11880.860352 72.045174 205785.484375 72.081467 14289.269531 73.048943 6035.370117 79.054771 13720.69043 80.713997 7428.370117 81.070618 10221.379883 82.065918 12990.639648 82.323036 7811.569824 84.04512 22167.880859 84.081451 224147.390625 84.085312 4729.680176 85.084793 38974.808594 86.097076 558396.625 86.10099 10896.990234 86.102493 13214.169922 87.100227 87570.023438 92.549393 43983.621094 93.07032 34229.929688 94.073868 18809.960938 95.086037 8991.610352 96.08136 33951.5 97.08461 7558.140137 100.100159 10463.129883 103.123398 172775.796875 104.126808 20079.320312 107.08609 45851.839844 108.044693 19646.650391 108.089073 20224.880859 109.101707 10586.589844 109.255508 8620.75 110.060448 21603.640625 110.097168 11651.549805 112.121231 7049.430176 114.091843 12251.459961 115.087189 12819.849609 119.603523 12814.120117 121.100594 9139.219727 123.092293 8546.650391 126.109848 10101.19043 127.087517 8148.950195 128.107193 1158416.875 128.608719 15461.860352 129.036118 6689.830078 129.082443 39238.140625 129.086502 25915.390625 129.102386 5487703.0 129.122269 40452.738281 129.127823 11384.80957 130.106033 1522894.0 131.108139 74175.890625 133.619461 15256.5 135.055542 32003.560547 135.116898 54984.320312 136.039062 13333.299805 136.120285 25001.830078 138.127365 46734.289062 141.114761 128627.203125 142.122559 24363.560547 142.132462 16781.810547 142.624527 22562.339844 145.097183 235429.734375 145.108536 14241.009766 146.102127 7099.879883 147.115128 8325.530273 148.12294 54660.039062 148.624359 55069.808594 148.638336 33268.300781 149.126923 15153.849609 151.137512 14076.330078 152.143417 305825.59375 153.146866 167719.8125 154.122528 21264.660156 154.149704 11582.280273 155.646362 44416.839844 156.101959 1727710.25 156.148224 120140.476562 156.649841 15553.240234 157.154648 10755.480469 163.086533 186555.28125 163.64357 174168.65625 164.145676 19793.759766 164.650894 11451.480469 165.153183 13539.25 165.654785 9838.589844 166.122406 8041.549805 168.138397 11556.209961 170.651443 15836.459961 171.152679 41998.78125 171.653702 10091.040039 174.091507 16337.019531 174.160339 44550.390625 175.086594 42782.441406 175.163284 20605.050781 176.633347 57878.140625 177.417587 7894.029785 180.137985 32757.650391 181.141556 21297.560547 183.640564 14613.400391 184.132385 26004.390625 184.144592 13728.879883 184.156906 13911.69043 192.102661 57262.699219 193.180313 9014.070312 193.682175 31933.769531 198.148941 217094.0625 198.185699 10124.269531 199.149979 70894.976562 199.162613 154381.734375 199.663437 20940.419922 200.156052 13552.849609 202.086182 59711.679688 206.170364 32156.830078 206.671906 146844.0 207.173355 33960.03125 211.18721 7743.220215 212.165604 47492.269531 220.097153 86640.742188 220.144455 33967.25 223.18042 11041.030273 224.144455 13612.230469 224.164536 110059.617188 225.195663 60119.660156 226.180237 247436.84375 226.200104 34068.578125 227.183441 219163.984375 228.186478 23578.119141 228.69989 34737.871094 229.200699 215337.203125 229.703537 42846.660156 234.680878 53794.558594 237.195892 18228.689453 238.179672 141973.34375 238.200394 19562.419922 239.183426 149579.5625 239.209915 20588.480469 240.18512 19989.599609 242.190521 14447.299805 251.210571 10154.570312 257.221741 22251.679688 264.719666 16008.169922 265.227356 58523.828125 266.231445 68685.523438 267.233643 15085.099609 269.222382 173545.734375 283.237885 1103236.0 284.24115 1553772.625 285.243713 231028.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017390087 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-10(8-9-13(18)16(2)3)14(19)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,19) INCHIAUX=VWUITUNRHMXTFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390087 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390087 SCANS=34301 53.33223 6001.069824 55.019112 8135.009766 55.055241 17484.189453 56.014271 9934.490234 56.272949 5684.399902 57.07069 15146.700195 58.063801 6214.609863 58.066051 274571.4375 58.068958 13582.339844 59.069328 7047.850098 67.05526 9349.519531 72.039299 7944.529785 72.041122 12485.299805 72.045212 394811.90625 72.081734 18464.509766 73.076912 21252.779297 73.089371 27739.429688 81.070663 12039.900391 82.065552 18795.650391 82.339851 6071.629883 83.049767 38604.171875 84.045082 14918.839844 84.076859 4576.439941 84.081421 143634.046875 85.065514 44850.71875 86.097069 286085.1875 92.552628 16767.470703 93.070389 35648.671875 96.081253 11709.5 98.58889 9724.679688 100.099792 47274.441406 103.123466 144901.984375 108.045128 35306.179688 110.060432 199832.53125 110.067627 14106.169922 110.096748 102210.382812 110.103699 9591.780273 111.04451 49913.671875 112.094231 11941.120117 113.820518 7294.290039 114.09182 37245.109375 119.593979 9988.620117 121.101082 51155.820312 123.091843 7150.160156 126.109863 20498.740234 127.0868 35806.21875 128.107193 3410169.5 129.05513 19497.730469 129.102402 3630454.5 129.122269 24131.630859 129.127914 9402.219727 130.106049 154908.625 132.044724 23670.169922 133.051788 10385.5 134.622833 10564.230469 135.05513 48460.570312 136.03949 60910.140625 138.091232 79868.65625 138.119431 4152.810059 138.127716 201372.796875 139.130737 8556.429688 141.114822 295346.21875 141.616699 18836.400391 143.116791 7235.709961 143.628357 13512.959961 145.097214 1714998.375 146.101395 45130.570312 147.054581 8389.669922 147.612915 9116.089844 148.122833 65608.4375 148.624329 99526.71875 148.638397 77915.34375 149.125824 13365.339844 152.143173 9730.900391 154.122726 28411.939453 156.075546 31254.480469 156.10199 4303678.0 156.123383 19139.300781 156.128464 32387.179688 156.14975 14242.879883 156.617661 27445.609375 160.013214 7639.370117 161.62796 36696.621094 162.129272 8714.419922 163.086609 270546.53125 163.643723 354407.8125 163.655167 6599.169922 164.145432 31971.689453 165.139145 8743.820312 166.122955 14514.370117 168.138184 20988.060547 169.141586 13048.80957 170.651352 47747.25 171.153168 104935.023438 174.091522 166286.609375 174.160034 30326.529297 175.086761 52502.871094 176.633255 165779.28125 177.135239 18002.099609 184.13327 158997.03125 184.157181 140602.375 184.172318 8665.389648 184.658585 10081.290039 192.084015 8522.580078 192.101807 165173.546875 192.118118 13153.179688 193.18071 25876.890625 193.682404 58894.609375 194.169418 14560.280273 194.184799 11719.30957 198.149384 11174.049805 199.162354 498352.90625 199.664658 47065.199219 202.086273 298146.59375 202.105576 14888.230469 206.172089 7710.600098 211.180283 51945.640625 212.165405 304237.78125 212.182571 5863.850098 213.168198 14755.759766 220.096985 103417.796875 220.143936 41746.910156 223.180511 23014.060547 224.164413 259819.828125 224.181473 5678.649902 225.16629 10594.349609 226.180435 15096.870117 227.184464 7938.740234 229.134125 17067.789062 230.482025 6991.279785 234.680908 289695.1875 235.1819 45273.300781 238.179657 31250.710938 239.184021 31133.140625 239.211487 243454.125 240.214981 13339.450195 242.174316 10947.129883 247.144379 103840.03125 251.211243 22078.900391 257.222321 354636.375 258.224701 31351.460938 265.154999 63901.03125 265.205261 17181.050781 269.222137 419521.84375 270.225769 41639.128906 271.23938 11930.360352 272.239807 15204.030273 283.238342 11477.030273 284.242249 14364.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390088 PEPMASS=287.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)Nc1ccccc1O INCHI=InChI=1S/C14H20N2O3/c1-10(8-9-13(18)16(2)3)14(19)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,19) INCHIAUX=VWUITUNRHMXTFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390088 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390088 SCANS=34302 54.783329 1235.780029 59.308559 1107.170044 60.37999 1409.859985 71.783569 1873.099976 86.096657 2291.090088 92.550102 3256.330078 98.518883 1499.030029 101.864563 1325.98999 107.871582 1316.619995 113.252533 1463.630005 129.102203 6297.799805 136.075729 8959.429688 145.096863 2117.800049 161.821487 1364.76001 170.134613 1683.199951 170.63681 2991.780029 193.16658 1826.349976 219.060776 2544.540039 238.486877 1419.300049 240.196213 1370.300049 242.079315 1713.180054 242.17482 4088.949951 266.559601 1508.550049 269.125885 71910.40625 287.136322 699377.5 287.201569 4275.330078 287.221527 2093.209961 299.80545 1580.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017390089 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)Nc1ccccc1O)CC(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(9-14(19)16(2)3)8-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=BCFAIPFUSOIBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390089 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390089 SCANS=34303 55.055119 6001.100098 56.014061 27992.199219 56.05043 7280.200195 57.017719 6268.720215 58.066051 327071.21875 58.068981 13061.230469 59.062931 7121.319824 59.069328 50081.300781 64.109642 6572.620117 67.055054 8525.509766 69.03421 11766.379883 69.07074 25056.150391 70.066093 9055.610352 70.380493 6064.370117 71.073776 9134.400391 72.041191 11880.860352 72.045174 205785.484375 72.081467 14289.269531 73.048943 6035.370117 79.054771 13720.69043 80.713997 7428.370117 81.070618 10221.379883 82.065918 12990.639648 82.323036 7811.569824 84.04512 22167.880859 84.081451 224147.390625 84.085312 4729.680176 85.084793 38974.808594 86.097076 558396.625 86.10099 10896.990234 86.102493 13214.169922 87.100227 87570.023438 92.549393 43983.621094 93.07032 34229.929688 94.073868 18809.960938 95.086037 8991.610352 96.08136 33951.5 97.08461 7558.140137 100.100159 10463.129883 103.123398 172775.796875 104.126808 20079.320312 107.08609 45851.839844 108.044693 19646.650391 108.089073 20224.880859 109.101707 10586.589844 109.255508 8620.75 110.060448 21603.640625 110.097168 11651.549805 112.121231 7049.430176 114.091843 12251.459961 115.087189 12819.849609 119.603523 12814.120117 121.100594 9139.219727 123.092293 8546.650391 126.109848 10101.19043 127.087517 8148.950195 128.107193 1158416.875 128.608719 15461.860352 129.036118 6689.830078 129.082443 39238.140625 129.086502 25915.390625 129.102386 5487703.0 129.122269 40452.738281 129.127823 11384.80957 130.106033 1522894.0 131.108139 74175.890625 133.619461 15256.5 135.055542 32003.560547 135.116898 54984.320312 136.039062 13333.299805 136.120285 25001.830078 138.127365 46734.289062 141.114761 128627.203125 142.122559 24363.560547 142.132462 16781.810547 142.624527 22562.339844 145.097183 235429.734375 145.108536 14241.009766 146.102127 7099.879883 147.115128 8325.530273 148.12294 54660.039062 148.624359 55069.808594 148.638336 33268.300781 149.126923 15153.849609 151.137512 14076.330078 152.143417 305825.59375 153.146866 167719.8125 154.122528 21264.660156 154.149704 11582.280273 155.646362 44416.839844 156.101959 1727710.25 156.148224 120140.476562 156.649841 15553.240234 157.154648 10755.480469 163.086533 186555.28125 163.64357 174168.65625 164.145676 19793.759766 164.650894 11451.480469 165.153183 13539.25 165.654785 9838.589844 166.122406 8041.549805 168.138397 11556.209961 170.651443 15836.459961 171.152679 41998.78125 171.653702 10091.040039 174.091507 16337.019531 174.160339 44550.390625 175.086594 42782.441406 175.163284 20605.050781 176.633347 57878.140625 177.417587 7894.029785 180.137985 32757.650391 181.141556 21297.560547 183.640564 14613.400391 184.132385 26004.390625 184.144592 13728.879883 184.156906 13911.69043 192.102661 57262.699219 193.180313 9014.070312 193.682175 31933.769531 198.148941 217094.0625 198.185699 10124.269531 199.149979 70894.976562 199.162613 154381.734375 199.663437 20940.419922 200.156052 13552.849609 202.086182 59711.679688 206.170364 32156.830078 206.671906 146844.0 207.173355 33960.03125 211.18721 7743.220215 212.165604 47492.269531 220.097153 86640.742188 220.144455 33967.25 223.18042 11041.030273 224.144455 13612.230469 224.164536 110059.617188 225.195663 60119.660156 226.180237 247436.84375 226.200104 34068.578125 227.183441 219163.984375 228.186478 23578.119141 228.69989 34737.871094 229.200699 215337.203125 229.703537 42846.660156 234.680878 53794.558594 237.195892 18228.689453 238.179672 141973.34375 238.200394 19562.419922 239.183426 149579.5625 239.209915 20588.480469 240.18512 19989.599609 242.190521 14447.299805 251.210571 10154.570312 257.221741 22251.679688 264.719666 16008.169922 265.227356 58523.828125 266.231445 68685.523438 267.233643 15085.099609 269.222382 173545.734375 283.237885 1103236.0 284.24115 1553772.625 285.243713 231028.453125 END IONS BEGIN IONS TITLE=CCMSLIB00017390090 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)Nc1ccccc1O)CC(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(9-14(19)16(2)3)8-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=BCFAIPFUSOIBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390090 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390090 SCANS=34304 53.33223 6001.069824 55.019112 8135.009766 55.055241 17484.189453 56.014271 9934.490234 56.272949 5684.399902 57.07069 15146.700195 58.063801 6214.609863 58.066051 274571.4375 58.068958 13582.339844 59.069328 7047.850098 67.05526 9349.519531 72.039299 7944.529785 72.041122 12485.299805 72.045212 394811.90625 72.081734 18464.509766 73.076912 21252.779297 73.089371 27739.429688 81.070663 12039.900391 82.065552 18795.650391 82.339851 6071.629883 83.049767 38604.171875 84.045082 14918.839844 84.076859 4576.439941 84.081421 143634.046875 85.065514 44850.71875 86.097069 286085.1875 92.552628 16767.470703 93.070389 35648.671875 96.081253 11709.5 98.58889 9724.679688 100.099792 47274.441406 103.123466 144901.984375 108.045128 35306.179688 110.060432 199832.53125 110.067627 14106.169922 110.096748 102210.382812 110.103699 9591.780273 111.04451 49913.671875 112.094231 11941.120117 113.820518 7294.290039 114.09182 37245.109375 119.593979 9988.620117 121.101082 51155.820312 123.091843 7150.160156 126.109863 20498.740234 127.0868 35806.21875 128.107193 3410169.5 129.05513 19497.730469 129.102402 3630454.5 129.122269 24131.630859 129.127914 9402.219727 130.106049 154908.625 132.044724 23670.169922 133.051788 10385.5 134.622833 10564.230469 135.05513 48460.570312 136.03949 60910.140625 138.091232 79868.65625 138.119431 4152.810059 138.127716 201372.796875 139.130737 8556.429688 141.114822 295346.21875 141.616699 18836.400391 143.116791 7235.709961 143.628357 13512.959961 145.097214 1714998.375 146.101395 45130.570312 147.054581 8389.669922 147.612915 9116.089844 148.122833 65608.4375 148.624329 99526.71875 148.638397 77915.34375 149.125824 13365.339844 152.143173 9730.900391 154.122726 28411.939453 156.075546 31254.480469 156.10199 4303678.0 156.123383 19139.300781 156.128464 32387.179688 156.14975 14242.879883 156.617661 27445.609375 160.013214 7639.370117 161.62796 36696.621094 162.129272 8714.419922 163.086609 270546.53125 163.643723 354407.8125 163.655167 6599.169922 164.145432 31971.689453 165.139145 8743.820312 166.122955 14514.370117 168.138184 20988.060547 169.141586 13048.80957 170.651352 47747.25 171.153168 104935.023438 174.091522 166286.609375 174.160034 30326.529297 175.086761 52502.871094 176.633255 165779.28125 177.135239 18002.099609 184.13327 158997.03125 184.157181 140602.375 184.172318 8665.389648 184.658585 10081.290039 192.084015 8522.580078 192.101807 165173.546875 192.118118 13153.179688 193.18071 25876.890625 193.682404 58894.609375 194.169418 14560.280273 194.184799 11719.30957 198.149384 11174.049805 199.162354 498352.90625 199.664658 47065.199219 202.086273 298146.59375 202.105576 14888.230469 206.172089 7710.600098 211.180283 51945.640625 212.165405 304237.78125 212.182571 5863.850098 213.168198 14755.759766 220.096985 103417.796875 220.143936 41746.910156 223.180511 23014.060547 224.164413 259819.828125 224.181473 5678.649902 225.16629 10594.349609 226.180435 15096.870117 227.184464 7938.740234 229.134125 17067.789062 230.482025 6991.279785 234.680908 289695.1875 235.1819 45273.300781 238.179657 31250.710938 239.184021 31133.140625 239.211487 243454.125 240.214981 13339.450195 242.174316 10947.129883 247.144379 103840.03125 251.211243 22078.900391 257.222321 354636.375 258.224701 31351.460938 265.154999 63901.03125 265.205261 17181.050781 269.222137 419521.84375 270.225769 41639.128906 271.23938 11930.360352 272.239807 15204.030273 283.238342 11477.030273 284.242249 14364.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390091 PEPMASS=287.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)Nc1ccccc1O)CC(=O)N(C)C INCHI=InChI=1S/C14H20N2O3/c1-10(9-14(19)16(2)3)8-13(18)15-11-6-4-5-7-12(11)17/h4-7,10,17H,8-9H2,1-3H3,(H,15,18) INCHIAUX=BCFAIPFUSOIBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390091 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390091 SCANS=34305 54.783329 1235.780029 59.308559 1107.170044 60.37999 1409.859985 71.783569 1873.099976 86.096657 2291.090088 92.550102 3256.330078 98.518883 1499.030029 101.864563 1325.98999 107.871582 1316.619995 113.252533 1463.630005 129.102203 6297.799805 136.075729 8959.429688 145.096863 2117.800049 161.821487 1364.76001 170.134613 1683.199951 170.63681 2991.780029 193.16658 1826.349976 219.060776 2544.540039 238.486877 1419.300049 240.196213 1370.300049 242.079315 1713.180054 242.17482 4088.949951 266.559601 1508.550049 269.125885 71910.40625 287.136322 699377.5 287.201569 4275.330078 287.221527 2093.209961 299.80545 1580.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017390092 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_pimelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C15H22N2O3/c1-17(2)15(20)11-5-3-4-10-14(19)16-12-8-6-7-9-13(12)18/h6-9,18H,3-5,10-11H2,1-2H3,(H,16,19) INCHIAUX=PPYLVNXCFLCKKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390092 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390092 SCANS=34306 56.014011 2632.22998 57.070839 4957.189941 58.066059 33934.621094 60.081741 2510.320068 67.055267 1609.530029 67.184662 1722.219971 69.070831 10607.269531 72.045197 162462.453125 72.081543 2330.449951 79.05497 3804.25 80.948517 3661.199951 81.070488 5180.029785 83.086037 1826.98999 84.081383 14323.30957 86.06073 3299.780029 86.097107 33243.421875 86.102074 3305.600098 92.54686 1727.930054 92.552094 5256.180176 93.070412 3311.340088 95.085983 2582.209961 96.081413 2557.840088 97.065422 7849.180176 100.076233 28369.960938 100.099968 3648.969971 100.390953 1914.150024 103.123627 11117.040039 107.085983 2437.419922 108.045052 4779.319824 110.060493 26964.089844 110.097061 2611.649902 111.104652 2029.140015 114.091713 2137.870117 124.112244 16942.539062 125.059967 43821.269531 126.109459 8644.290039 126.12764 3522.52002 127.086884 4252.629883 128.070786 35367.320312 128.094254 2988.600098 128.107239 22439.380859 129.102402 389454.5625 129.122467 2863.570068 130.105743 16209.910156 132.04512 4976.810059 135.115067 14055.259766 136.039322 5464.470215 140.125092 8928.25 142.122742 551211.3125 142.145264 2750.790039 143.070602 11802.910156 143.117966 13858.019531 145.088181 2588.389893 145.097198 142506.875 146.060043 4809.379883 148.122223 1906.119995 148.638168 3163.25 149.023315 4892.919922 149.132141 4980.149902 155.130432 119772.398438 155.632156 129049.90625 156.133453 15857.129883 156.148788 2961.820068 157.643906 7596.700195 160.110977 1860.910034 162.640762 2921.100098 162.653778 30317.560547 163.155426 3845.969971 164.930298 1939.319946 166.15892 35999.570312 167.16275 2627.48999 168.138092 7845.069824 169.141953 2091.320068 170.117554 989798.0625 170.147385 6255.97998 174.091431 4755.660156 174.160156 4245.439941 175.643677 3243.949951 177.659317 68736.929688 178.160965 107019.15625 178.66246 16010.780273 182.153809 20192.570312 183.157333 10898.44043 183.64093 2537.100098 184.667191 3235.600098 185.168671 9862.120117 188.106888 21312.820312 190.648926 17698.580078 191.149933 10015.820312 191.652206 1747.310059 192.102631 9091.219727 194.154495 1920.420044 195.554001 2106.949951 198.173141 5157.830078 202.085861 5040.970215 203.18103 1819.02002 207.195648 12460.280273 207.697861 34271.320312 208.199371 5818.25 212.164703 26963.060547 213.178101 91200.84375 213.193253 1730.339966 213.679352 30481.919922 216.101898 58965.589844 216.122757 2860.51001 220.097504 10010.759766 226.166855 3970.550049 234.111862 9863.339844 238.179398 3851.429932 239.210571 4251.779785 240.195267 23553.210938 243.215897 9066.5 243.704437 4927.620117 245.505051 1890.98999 248.696548 26279.669922 249.19574 3333.969971 251.211975 4992.899902 252.195618 58819.570312 252.216263 1974.25 253.19931 39377.480469 254.20108 3691.51001 261.15979 60683.761719 267.242676 5710.410156 270.206085 2693.780029 279.170044 21752.550781 279.243195 2569.310059 285.253632 7204.029785 297.25351 118295.289062 297.281403 1430.97998 298.256989 9871.69043 END IONS BEGIN IONS TITLE=CCMSLIB00017390093 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_pimelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C15H22N2O3/c1-17(2)15(20)11-5-3-4-10-14(19)16-12-8-6-7-9-13(12)18/h6-9,18H,3-5,10-11H2,1-2H3,(H,16,19) INCHIAUX=PPYLVNXCFLCKKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390093 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390093 SCANS=34307 51.725761 1357.369995 55.01897 1983.040039 55.055229 2393.48999 57.52573 1519.25 58.066029 26598.289062 59.91217 1397.98999 61.154381 1452.640015 67.055069 2023.130005 69.07074 24719.109375 71.086258 17489.169922 72.045197 116672.9375 72.081734 2133.52002 72.791199 2090.540039 79.054947 16528.160156 80.948441 2138.73999 81.034248 2400.050049 81.07061 42152.039062 83.086014 4690.350098 84.045303 1797.72998 84.081421 15000.839844 86.060333 1643.76001 86.097076 52147.480469 87.937248 1689.98999 92.050812 2173.350098 92.551117 5413.029785 93.070389 3006.830078 94.065842 1675.339966 95.049629 1898.969971 96.081322 70982.46875 97.065033 12598.110352 98.096893 5259.560059 99.074387 2203.550049 99.080948 76567.921875 100.09993 3725.040039 100.112694 2801.610107 101.071533 2599.600098 103.123489 7553.220215 107.050011 2039.869995 107.086021 4627.580078 108.044739 5019.290039 110.060493 53910.621094 110.096916 3745.090088 111.081398 2600.320068 114.091988 2895.199951 121.101471 2645.679932 124.067993 1430.52002 124.075867 47997.550781 124.103172 3000.27002 124.112259 75967.117188 125.059952 38823.140625 126.109734 7954.049805 126.128021 9961.040039 126.602051 5021.279785 127.086166 3612.0 128.10704 19329.900391 129.102386 365192.09375 130.086258 1892.650024 130.105927 5661.25 132.044479 9083.320312 133.052246 4116.830078 134.059814 3386.47998 135.114944 6376.149902 136.039307 9057.419922 139.074875 4511.080078 140.12532 5903.629883 142.08638 143305.578125 142.097595 3142.350098 142.122711 510017.71875 143.070374 25013.990234 143.117981 82011.898438 143.129608 2286.290039 145.097229 100252.539062 146.059616 12603.0 148.122498 4770.549805 148.638535 4637.620117 149.023331 6159.629883 149.132339 6351.819824 152.106979 42050.671875 152.143112 4612.399902 155.130417 265016.84375 155.632263 16863.849609 156.149811 5183.660156 157.643478 5803.899902 160.111664 3733.350098 162.653854 25777.269531 163.156403 3665.620117 166.159103 26821.550781 168.138885 10946.769531 168.636627 2548.48999 170.061249 2714.100098 170.086929 11679.620117 170.094101 8030.990234 170.117538 1666118.5 170.14769 8985.089844 172.07518 3143.330078 175.643738 2677.070068 177.659317 256655.8125 178.160995 21507.169922 182.154114 35139.238281 183.64151 11273.110352 188.106842 45398.941406 190.648972 74155.460938 191.150192 3782.98999 198.091904 2637.419922 198.150772 3838.810059 198.172729 3275.459961 206.118057 4475.049805 208.186401 13109.709961 212.164688 19464.820312 213.177887 225259.390625 213.193481 5720.100098 213.67897 18385.300781 216.101913 128599.15625 219.15892 2143.030029 220.144318 1939.790039 226.164948 4000.429932 226.182831 3006.590088 234.112518 17775.509766 238.179489 9630.75 239.209244 3456.100098 240.195969 11419.400391 243.148834 9595.129883 243.704819 2417.169922 248.69603 25146.519531 249.196533 2328.110107 251.211975 4073.75 252.195663 141924.953125 252.215637 2110.149902 252.223541 2661.399902 253.197815 7329.529785 253.225311 2961.030029 261.131683 3702.189941 261.159729 80603.742188 270.206024 8099.640137 279.169922 24127.820312 279.241791 3034.939941 280.353271 2189.949951 283.237854 31140.740234 297.25351 94352.75 298.256042 6698.060059 END IONS BEGIN IONS TITLE=CCMSLIB00017390094 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="2-Aminophenol_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C19H30N2O3/c1-21(2)19(24)15-9-7-5-3-4-6-8-14-18(23)20-16-12-10-11-13-17(16)22/h10-13,22H,3-9,14-15H2,1-2H3,(H,20,23) INCHIAUX=BZGHUQNJZBXBST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390094 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390094 SCANS=34308 55.055229 12521.44043 56.05043 8603.419922 56.544338 8142.399902 57.070789 16024.040039 57.692051 4180.77002 58.066071 10712.629883 60.297531 3620.100098 62.001011 4139.379883 67.055023 34303.609375 69.070663 76055.273438 70.065758 13019.80957 71.086189 14356.490234 72.045128 108447.296875 72.081306 13897.200195 79.054947 55487.269531 80.797768 4271.669922 81.070473 68619.359375 82.065727 37423.828125 83.08622 12241.360352 84.076927 4858.27002 84.081223 29098.759766 84.695801 4100.810059 85.101837 9960.80957 86.097237 6425.810059 91.054771 8500.530273 92.049889 12547.030273 92.552856 5552.240234 93.070396 124722.296875 95.085869 43186.878906 96.08123 82889.796875 97.065132 18295.679688 97.089043 10307.080078 97.101639 12069.620117 98.096626 5360.109863 100.075951 6298.97998 102.451027 4244.5 105.070221 4988.399902 107.085876 188076.796875 108.044769 6364.680176 109.088753 4969.47998 109.101402 47706.839844 110.060379 480814.625 110.096764 56472.839844 111.044403 7213.220215 111.080757 5959.290039 111.117332 13889.759766 114.091682 38929.828125 117.070213 6515.209961 121.101219 12926.169922 123.10437 7163.790039 124.111923 10678.320312 128.107147 29544.730469 132.045074 13380.530273 133.052887 5460.649902 134.059891 17719.779297 134.356522 4821.759766 135.106323 7178.379883 135.116837 239664.234375 136.039169 5409.109863 142.122818 21274.900391 145.100967 18915.550781 146.059784 57167.851562 152.118378 9017.969727 152.143311 1633471.0 152.16861 11679.240234 153.127335 8228.769531 156.138046 7293.529785 156.174728 5709.919922 160.075195 5513.879883 160.112061 11901.530273 162.127975 12506.120117 162.833145 4465.709961 163.112 6826.72998 165.855957 4696.439941 167.288315 6289.879883 170.760178 5815.899902 174.091431 14524.629883 180.138092 122672.9375 188.107071 12227.429688 198.148773 1611887.125 198.185577 74254.640625 202.121902 6206.680176 226.133774 23797.599609 226.179977 3711696.75 226.215881 16961.109375 226.226639 24297.269531 244.146454 3556.48999 244.169373 96895.546875 254.151077 6773.609863 272.133636 5970.410156 272.164246 353085.0 272.195251 9465.660156 272.207733 7410.080078 290.174377 74084.84375 299.2117 49122.898438 317.222015 461615.53125 317.262421 4822.299805 335.232422 118221.929688 END IONS BEGIN IONS TITLE=CCMSLIB00017390095 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="2-Aminophenol_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C19H30N2O3/c1-21(2)19(24)15-9-7-5-3-4-6-8-14-18(23)20-16-12-10-11-13-17(16)22/h10-13,22H,3-9,14-15H2,1-2H3,(H,20,23) INCHIAUX=BZGHUQNJZBXBST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390095 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390095 SCANS=34309 55.055149 1372.280029 58.142658 1155.449951 59.113281 1127.119995 59.602982 1231.099976 67.054962 2695.120117 68.981697 1431.680054 69.070374 1574.339966 81.070358 3572.149902 83.086037 5551.390137 90.977211 3031.25 92.551781 3237.709961 93.070534 1832.469971 95.086121 4464.350098 97.10141 3675.27002 107.085953 2753.090088 109.101418 1726.670044 110.060471 23555.25 117.070923 1607.02002 121.10125 4200.009766 124.112968 1808.119995 146.059784 4781.169922 163.147827 5391.279785 173.132339 2550.790039 180.174713 14558.150391 181.158737 3321.22998 186.257019 1796.719971 198.01387 1476.680054 198.184921 4005.129883 208.169434 1894.869995 212.121536 1452.310059 212.937973 1527.060059 226.180115 72863.007812 261.263702 1629.900024 269.666656 1395.319946 272.200684 6497.27002 300.195435 21299.939453 317.221466 4488.700195 318.206604 12299.139648 END IONS BEGIN IONS TITLE=CCMSLIB00017390096 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C18H28N2O3/c1-20(2)18(23)14-8-6-4-3-5-7-13-17(22)19-15-11-9-10-12-16(15)21/h9-12,21H,3-8,13-14H2,1-2H3,(H,19,22) INCHIAUX=LORJFHRQSCBJCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390096 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390096 SCANS=34310 51.91555 1206.579956 57.287201 1317.329956 57.88905 1420.530029 67.850807 1118.25 72.044952 2720.629883 80.04998 6160.359863 80.228577 1183.030029 81.053421 1799.939941 82.065742 1331.97998 92.547417 2670.679932 92.553131 4708.720215 93.07045 3488.560059 107.205254 1318.709961 108.0448 15699.179688 109.048103 7325.459961 110.060364 6145.140137 121.101593 4013.360107 129.101212 2154.02002 138.127777 21632.699219 166.122925 2355.02002 169.075974 1686.660034 172.058762 2567.580078 183.062592 1415.380005 184.133301 23736.990234 184.889236 1650.810059 185.069946 4590.339844 186.050583 1631.22998 199.049576 4328.839844 200.054153 5013.02002 201.063828 1476.939941 212.149033 950.429993 212.164291 62335.421875 213.065659 8818.849609 214.069427 11027.400391 216.053375 3800.399902 217.056137 4090.169922 228.048874 3125.629883 230.153854 1739.22998 244.047318 9324.459961 245.050995 17312.349609 258.148315 4077.73999 276.086456 2423.199951 276.113403 2773.300049 288.088562 1963.280029 292.107605 3024.449951 293.111542 7049.930176 294.09198 1871.77002 303.206177 6259.629883 304.102936 3851.810059 321.106659 174724.875 321.218658 2337.98999 END IONS BEGIN IONS TITLE=CCMSLIB00017390097 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C18H28N2O3/c1-20(2)18(23)14-8-6-4-3-5-7-13-17(22)19-15-11-9-10-12-16(15)21/h9-12,21H,3-8,13-14H2,1-2H3,(H,19,22) INCHIAUX=LORJFHRQSCBJCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390097 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390097 SCANS=34311 55.055031 1814.369995 55.8731 1149.079956 67.054932 1804.650024 69.070557 4240.629883 72.818626 1284.300049 81.070488 4737.700195 83.086098 5376.330078 92.548828 4491.410156 93.070351 4822.02002 95.085678 2427.300049 96.793709 1334.76001 97.06501 1928.430054 100.076027 1841.02002 107.08596 6295.029785 109.100853 1689.859985 110.06041 32533.710938 111.151016 1451.119995 114.091766 2045.280029 120.809128 1352.310059 121.101486 3092.709961 125.275642 1406.109985 132.044266 3053.23999 133.815292 1335.560059 134.060318 3516.909912 146.060272 3333.659912 149.132507 10964.099609 160.039459 5938.879883 162.054459 2338.070068 166.158813 19219.160156 167.142792 4721.560059 168.812317 1379.150024 178.049652 4682.160156 184.169601 4681.220215 188.034988 2294.889893 202.049103 1532.51001 212.164368 82920.90625 212.185028 3465.76001 233.66423 1576.689941 258.185333 7106.209961 286.179779 31846.580078 303.205383 4273.069824 304.191315 16914.039062 321.086639 5844.799805 321.251282 2027.01001 END IONS BEGIN IONS TITLE=CCMSLIB00017390098 PEPMASS=321.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C18H28N2O3/c1-20(2)18(23)14-8-6-4-3-5-7-13-17(22)19-15-11-9-10-12-16(15)21/h9-12,21H,3-8,13-14H2,1-2H3,(H,19,22) INCHIAUX=LORJFHRQSCBJCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390098 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390098 SCANS=34312 53.307209 1308.01001 54.25885 1227.209961 55.055069 3275.209961 57.306561 1385.51001 67.055054 2218.280029 69.070518 5525.950195 71.218163 1439.180054 72.045174 126603.078125 72.04879 2312.879883 79.054733 5506.620117 81.070511 3939.620117 83.086258 1663.849976 84.119781 1469.189941 87.027046 1349.599976 92.553108 3124.679932 93.070374 10269.650391 95.085854 3007.75 97.065109 2579.290039 97.101593 7674.430176 100.076157 4186.069824 107.085663 6532.810059 108.044403 2090.899902 108.639664 1462.709961 110.052887 2206.949951 110.060402 56461.378906 113.580017 1643.180054 114.084412 2616.5 114.091721 31324.570312 121.101357 52469.460938 128.106934 20992.130859 131.085373 4723.620117 132.044037 1864.329956 134.060577 1847.390015 139.11174 9106.94043 142.122314 6110.5 142.133408 1547.72998 146.059937 9164.629883 149.09613 17044.529297 167.10643 7323.97998 184.169617 158933.296875 184.182053 3844.379883 185.11702 3168.129883 194.154022 13407.259766 212.12204 4952.52002 212.131973 3368.610107 212.164352 752971.375 212.205978 5259.0 230.153732 17136.859375 258.148834 47254.679688 276.158813 3977.02002 303.206421 107757.84375 303.242218 3177.800049 321.106842 2946.219971 321.21698 42580.039062 END IONS BEGIN IONS TITLE=CCMSLIB00017390099 PEPMASS=307.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C17H26N2O3/c1-19(2)17(22)13-7-5-3-4-6-12-16(21)18-14-10-8-9-11-15(14)20/h8-11,20H,3-7,12-13H2,1-2H3,(H,18,21) INCHIAUX=AJEYWEXZQPEHBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390099 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390099 SCANS=34313 51.50322 1513.300049 54.035149 1477.829956 54.397671 1655.900024 55.018848 2439.659912 55.05513 17539.119141 57.070808 11631.900391 58.065979 9732.490234 65.039391 2205.040039 67.055031 18495.349609 69.070747 3069.25 72.045189 72626.5 79.054947 102743.90625 81.070557 21362.470703 82.065712 23070.009766 83.07373 2026.439941 83.086143 29370.980469 88.333488 1710.790039 91.055008 3616.840088 92.050087 5671.330078 92.551193 4061.949951 93.070488 10141.790039 95.085861 2589.469971 96.081306 4905.450195 97.101761 22502.839844 97.399597 2111.159912 100.076439 4048.909912 105.070267 5559.25 107.0783 3311.840088 107.085907 155272.09375 108.044601 5214.47998 109.089088 2600.610107 109.101624 10711.69043 110.06044 174088.328125 111.044197 2349.01001 114.091637 22946.640625 117.069901 2274.639893 123.090683 1983.410034 124.112282 536692.3125 125.096283 57966.890625 128.107269 3418.02002 128.143387 4555.740234 132.04451 7296.930176 133.0522 6347.120117 134.059845 9032.0 135.080429 42702.289062 136.03952 3875.830078 146.06012 32541.5 152.106903 76322.898438 153.090973 42327.960938 160.075439 5728.950195 161.133072 2758.02002 170.117508 832166.3125 170.153641 91509.179688 171.101761 5649.549805 172.121338 4570.990234 174.091156 5133.069824 180.138321 8283.049805 198.077667 3383.840088 198.111298 13326.19043 198.119278 17225.349609 198.14888 2391208.25 198.187744 16627.009766 216.138412 52414.738281 226.122253 2616.389893 243.149948 2841.73999 244.133133 162610.890625 244.158859 3006.709961 245.768158 2294.129883 246.184814 2777.080078 259.581543 2481.48999 262.143555 23679.830078 271.180267 20256.220703 289.190826 170586.921875 307.098022 2803.219971 307.171661 1533.060059 307.201355 62784.25 307.236938 2393.209961 END IONS BEGIN IONS TITLE=CCMSLIB00017390100 PEPMASS=307.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C17H26N2O3/c1-19(2)17(22)13-7-5-3-4-6-12-16(21)18-14-10-8-9-11-15(14)20/h8-11,20H,3-7,12-13H2,1-2H3,(H,18,21) INCHIAUX=AJEYWEXZQPEHBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390100 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390100 SCANS=34314 54.538891 1150.280029 55.055222 1518.01001 67.055496 1377.680054 72.045197 25495.080078 77.688004 1305.219971 82.065819 3879.889893 83.049698 5851.919922 83.302078 1420.089966 88.112694 25870.759766 90.976852 3163.590088 92.550461 4862.97998 95.080276 1533.569946 108.044563 2315.75 110.060387 36797.148438 110.096916 4398.549805 110.611092 1485.390015 111.044273 6375.080078 114.091713 3436.050049 119.275978 1676.72998 120.045227 1623.530029 128.07077 2846.860107 128.107086 94896.820312 129.054672 5100.169922 129.101929 3096.48999 132.044632 3986.669922 136.03923 8529.160156 138.0914 1854.390015 146.096298 4233.080078 156.092285 1058.089966 156.101868 40514.480469 156.138168 10957.820312 170.153809 289652.0625 174.09108 35645.640625 192.101593 19748.390625 198.148773 470973.65625 202.086105 73710.359375 202.105453 2093.280029 220.096497 24007.619141 289.190857 29215.220703 307.097626 4153.490234 307.200897 17876.439453 END IONS BEGIN IONS TITLE=CCMSLIB00017390101 PEPMASS=307.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C17H26N2O3/c1-19(2)17(22)13-7-5-3-4-6-12-16(21)18-14-10-8-9-11-15(14)20/h8-11,20H,3-7,12-13H2,1-2H3,(H,18,21) INCHIAUX=AJEYWEXZQPEHBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390101 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390101 SCANS=34315 55.018879 1665.52002 55.055119 7235.540039 58.20998 1291.550049 59.077091 1273.98999 67.054993 3584.97998 71.647293 1482.969971 72.045174 168691.8125 72.048714 2851.530029 79.050537 1883.369995 79.054871 17895.859375 81.070541 3845.310059 83.086273 8482.830078 88.076073 1767.530029 90.977089 2176.01001 91.054718 1923.530029 92.550179 3486.590088 93.070267 6862.430176 94.579201 1460.579956 97.101631 13233.900391 100.076134 8876.950195 100.374748 1436.77002 107.08593 71991.3125 107.091904 970.880005 107.093407 2201.179932 110.060417 50636.21875 114.091721 25534.210938 117.069809 3232.580078 124.111954 1617.060059 125.096252 72494.773438 128.107315 8097.600098 128.143799 2146.76001 129.10228 2133.699951 132.043839 2695.560059 133.05217 2277.040039 134.059891 2173.840088 135.080414 58377.679688 136.039398 1931.119995 146.060211 11706.049805 153.090973 101811.390625 153.109482 2146.5 170.117767 3162.25 170.1539 206830.890625 171.10141 8853.049805 180.138138 24345.480469 198.148819 884285.5 198.186234 4866.470215 216.137863 24045.740234 244.133148 62471.761719 262.14389 6054.330078 274.425018 1880.660034 289.190796 123533.429688 289.224121 3308.120117 307.101562 1742.469971 307.201538 52382.761719 307.237244 2379.629883 END IONS BEGIN IONS TITLE=CCMSLIB00017390102 PEPMASS=329.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C17H26N2O3/c1-19(2)17(22)13-7-5-3-4-6-12-16(21)18-14-10-8-9-11-15(14)20/h8-11,20H,3-7,12-13H2,1-2H3,(H,18,21) INCHIAUX=AJEYWEXZQPEHBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390102 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390102 SCANS=34316 50.520901 4845.120117 55.023312 14233.389648 55.052521 9586.490234 55.055161 160564.875 55.0574 3258.689941 57.070831 35371.421875 60.472809 4782.560059 65.039597 4524.529785 69.034271 149528.0625 79.80368 4598.419922 80.050163 56561.0 83.049843 54046.289062 92.050232 12595.870117 92.54834 29347.480469 92.55471 10054.589844 93.033867 7318.839844 100.405983 4442.910156 101.878601 5939.25 108.044777 573045.4375 109.052948 6688.0 110.0448 12425.469727 110.060417 1631961.5 111.044434 22544.060547 120.044601 11311.599609 132.04454 200034.15625 133.05246 30610.759766 134.060104 101029.140625 136.039322 1269275.0 146.059967 26344.050781 147.955017 4440.470215 150.091278 47490.171875 159.068192 25302.880859 160.07608 18451.550781 164.070587 6398.779785 170.283737 5564.259766 174.091339 1131022.25 178.085815 9347.910156 192.065536 33436.230469 192.072845 24553.619141 192.101883 4009099.5 192.130829 21371.460938 192.138153 27440.380859 192.148529 11681.799805 202.04689 16709.619141 202.056458 9574.469727 202.086212 2281834.5 202.136322 7131.790039 211.805252 5447.160156 212.544174 5609.240234 220.051926 53242.300781 220.061707 27980.359375 220.096786 6871131.0 220.132355 39929.148438 220.141357 46142.359375 220.153839 17308.960938 284.220734 7686.549805 311.172943 13441.610352 329.14386 8049.720215 329.183289 210629.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017390103 PEPMASS=349.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C20H32N2O3/c1-22(2)20(25)16-10-8-6-4-3-5-7-9-15-19(24)21-17-13-11-12-14-18(17)23/h11-14,23H,3-10,15-16H2,1-2H3,(H,21,24) INCHIAUX=FPYZFJRSLMPESY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390103 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390103 SCANS=34317 50.004749 1846.619995 51.92234 2080.540039 53.043941 1941.880005 53.80162 2094.120117 54.764259 2575.469971 55.018822 3309.47998 55.055191 14999.929688 56.185001 2036.22998 57.034142 2503.810059 57.070759 4530.259766 58.876389 2122.77002 60.047852 8174.080078 60.050739 2503.679932 67.055061 16640.679688 69.070663 34254.238281 71.003357 2269.98999 72.045158 439751.78125 72.048317 5986.549805 79.054832 8045.990234 79.789528 2283.469971 81.033997 3043.139893 81.070572 25730.949219 83.049843 3908.620117 83.086197 41800.761719 84.081413 5231.069824 85.065407 3882.139893 85.509277 2777.22998 86.097038 2982.860107 87.356697 2412.73999 88.076286 3088.070068 91.054932 4189.310059 92.050041 8563.849609 92.549454 5638.410156 93.034332 2768.300049 93.070351 30722.789062 95.086197 19252.279297 97.065117 16186.589844 97.10154 5939.669922 100.075989 12858.69043 100.456573 2471.550049 107.085953 21745.390625 108.044579 4721.390137 109.101372 5992.580078 110.060387 276370.03125 110.066147 5258.120117 111.04438 5903.259766 111.080757 8025.649902 113.096367 3224.070068 114.083473 3328.73999 114.091652 99560.523438 121.101349 15373.19043 123.116852 4839.830078 125.096024 3759.719971 125.132698 4260.890137 128.10704 72187.40625 129.102142 4358.02002 132.044357 10009.530273 133.052231 5814.919922 133.10112 5862.740234 134.060349 6279.640137 135.116745 15831.419922 142.122696 62414.859375 145.097931 3091.370117 146.060013 36338.46875 149.132614 43996.179688 156.137863 35425.179688 159.116714 11392.669922 160.075333 3503.830078 161.132294 4927.140137 166.157944 3692.639893 167.143707 13227.25 170.060043 6260.540039 170.153641 10712.480469 170.190353 6461.359863 174.092041 5499.910156 177.127533 7174.709961 188.1073 5597.52002 202.122406 3748.389893 212.20076 616126.25 213.147049 2751.340088 216.138367 3282.860107 222.184494 23093.490234 240.144623 22291.369141 240.154984 13959.730469 240.195572 3192505.25 240.236008 22278.390625 240.245987 24430.919922 240.260544 6500.450195 258.185059 57631.101562 268.167877 3629.899902 268.22583 5522.600098 268.724121 3052.110107 281.871918 2610.659912 286.179871 241905.890625 289.096313 6066.720215 290.757721 3621.800049 296.228821 2835.610107 304.190369 45338.839844 317.091644 7382.540039 331.23764 452040.03125 331.268707 8680.429688 349.203278 3387.320068 349.248444 164248.828125 349.279053 2333.399902 349.292877 5820.779785 END IONS BEGIN IONS TITLE=CCMSLIB00017390104 PEPMASS=349.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C20H32N2O3/c1-22(2)20(25)16-10-8-6-4-3-5-7-9-15-19(24)21-17-13-11-12-14-18(17)23/h11-14,23H,3-10,15-16H2,1-2H3,(H,21,24) INCHIAUX=FPYZFJRSLMPESY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390104 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390104 SCANS=34318 54.95715 1280.829956 55.055019 2727.639893 57.070702 2202.77002 57.114922 1124.680054 62.317188 1466.359985 67.054871 2131.76001 69.070663 2172.709961 70.065826 1424.839966 71.811043 1432.390015 72.045219 9007.44043 72.048431 1560.430054 76.956413 1451.189941 79.054764 3325.810059 81.070396 9236.799805 83.086014 4532.390137 84.081429 2379.429932 86.92643 1519.339966 88.112556 2501.179932 92.550743 2704.570068 93.070374 9017.55957 95.085777 4937.359863 96.081009 6723.009766 97.101517 2083.280029 98.096657 1712.849976 107.085701 11008.349609 109.101387 1914.75 110.060387 44927.710938 110.096672 9119.55957 114.091431 3580.429932 121.101379 8238.379883 123.117119 1662.390015 124.112411 9258.219727 146.059799 5085.049805 149.132401 22499.089844 159.116959 2063.98999 166.158951 163383.75 166.169891 2717.459961 174.128372 2448.909912 176.143143 3470.320068 193.605408 1754.829956 194.153809 10012.139648 212.164291 135094.265625 212.185287 3228.300049 212.199463 5428.339844 240.195496 313956.28125 258.183838 8421.80957 286.179504 32396.210938 304.189606 8733.69043 313.227325 7191.77002 331.237518 46911.550781 331.26944 1235.060059 349.247833 12592.820312 END IONS BEGIN IONS TITLE=CCMSLIB00017390105 PEPMASS=371.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=2-Aminophenol_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)Nc1ccccc1O INCHI=InChI=1S/C20H32N2O3/c1-22(2)20(25)16-10-8-6-4-3-5-7-9-15-19(24)21-17-13-11-12-14-18(17)23/h11-14,23H,3-10,15-16H2,1-2H3,(H,21,24) INCHIAUX=FPYZFJRSLMPESY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390105 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390105 SCANS=34319 50.501518 1108.449951 53.62315 1117.339966 55.463509 1236.01001 62.758629 1127.839966 66.103844 1373.22998 87.536453 1614.579956 90.977188 3155.72998 92.549309 7018.669922 129.102127 25174.630859 130.105637 2971.110107 134.032654 1510.209961 145.097275 2692.919922 160.443695 1481.640015 185.344482 1745.609985 216.137115 2131.25 244.132141 3240.659912 254.210449 2387.889893 254.713257 3085.540039 270.125031 1514.119995 277.243073 1943.040039 330.166656 2123.620117 343.050781 1693.199951 353.219147 3888.679932 371.230042 60441.539062 END IONS BEGIN IONS TITLE=CCMSLIB00017390132 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Sinapic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)cc(OC)c1O INCHI=InChI=1S/C18H25NO7/c1-19(2,3)11-13(10-16(20)21)26-17(22)7-6-12-8-14(24-4)18(23)15(9-12)25-5/h6-9,13H,10-11H2,1-5H3,(H-,20,21,22,23) INCHIAUX=GWSJESJKJITLHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390132 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390132 SCANS=34346 57.034111 4504.589844 58.06596 43849.429688 59.049839 4459.339844 60.081261 18918.689453 60.084019 4633.169922 67.216362 4376.5 70.065788 10003.410156 70.542503 4639.089844 72.044968 10273.320312 72.081306 8634.179688 83.060623 6484.080078 84.044472 5867.0 84.081367 36756.890625 85.028923 72664.109375 85.076752 4910.649902 86.092194 5507.209961 86.097 102705.421875 87.100212 9989.230469 87.571243 4243.169922 91.054512 17893.179688 92.547592 15504.209961 92.553703 7135.149902 102.091499 36667.921875 103.053543 5217.790039 112.132347 5778.549805 119.04908 48508.851562 121.075783 8258.5 122.084167 5565.850098 123.082428 8372.230469 123.091743 288733.625 123.100929 10565.05957 124.095123 31226.460938 129.102249 472708.5 129.110916 7367.950195 131.04866 5273.77002 135.0439 7870.830078 146.060181 11007.589844 147.0439 53011.160156 149.059982 6511.779785 156.149673 41643.511719 161.059784 5465.939941 163.038544 24673.990234 167.069733 25342.150391 174.091446 6721.52002 175.038895 164991.65625 177.0186 5388.359863 180.041245 11420.969727 180.065109 49849.269531 181.0495 33557.460938 183.066681 7237.240234 190.562347 7305.240234 191.065186 9117.269531 192.041 31209.210938 193.048538 11058.419922 194.056198 5742.100098 194.080994 10574.110352 195.064896 23924.699219 197.079437 5774.439941 207.064941 208895.46875 208.096222 45596.960938 210.051575 25892.029297 221.074783 9379.669922 222.077576 7434.02002 222.111923 11895.730469 223.037979 10796.790039 223.059814 210714.15625 223.077316 4910.120117 224.083389 6997.879883 224.11731 8039.830078 225.075226 7784.930176 228.064178 8405.370117 234.569351 10350.580078 235.072098 23004.679688 236.090561 6420.47998 240.123154 11591.459961 243.573563 46476.808594 244.076355 29980.839844 244.579544 8037.149902 245.091095 38957.699219 246.100357 11387.110352 249.07222 15148.129883 250.109268 5830.209961 251.085983 10284.019531 251.588364 7998.140137 257.571228 9751.339844 262.646484 7388.759766 263.147369 6906.100098 265.083221 61868.199219 265.585114 37700.710938 274.070007 12603.400391 277.118011 12585.639648 279.137604 7427.330078 288.146667 8149.990234 291.085724 372796.78125 305.149048 180114.109375 307.165649 14559.639648 309.096344 687005.5 309.625427 55763.058594 310.126526 37944.640625 314.615356 6515.77002 316.13916 6011.47998 321.144348 37746.378906 323.150055 50509.648438 332.152863 35648.480469 332.65625 13540.080078 345.143219 113991.382812 345.64563 102010.742188 346.146942 12429.349609 350.169647 55386.019531 350.207184 80357.28125 356.823395 5187.049805 368.169708 991204.75 368.206726 51662.730469 373.844696 5664.370117 401.122009 18407.679688 457.113129 8932.179688 458.114044 6704.040039 527.165283 14302.69043 528.168701 11920.839844 535.206604 10482.94043 537.707031 5675.129883 546.163696 9416.740234 561.18219 11102.589844 719.936951 7389.220215 END IONS BEGIN IONS TITLE=CCMSLIB00017390133 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390133 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390133 SCANS=34347 53.768051 4419.72998 56.526581 4678.299805 57.034271 59615.199219 58.06332 7444.600098 58.06641 66524.453125 59.073601 32176.570312 60.081612 1097706.75 61.029171 8322.969727 75.756126 5362.450195 84.960197 46792.351562 85.028954 1108189.5 92.547791 12676.450195 92.55291 10970.389648 101.071739 9295.139648 102.09169 1144245.875 102.970619 15695.129883 103.009277 6467.049805 103.02121 9912.040039 103.025093 21545.039062 103.039307 3653300.25 111.091942 8790.089844 111.527618 6249.649902 121.049789 21997.220703 154.133774 25169.029297 162.053146 15128.030273 162.058121 8006.5 162.068207 15796.849609 162.075974 36296.558594 162.084152 108348.1875 162.089783 88334.109375 162.112289 15138507.0 162.134338 56600.050781 162.14064 114595.382812 162.148499 35471.96875 162.156326 21280.0 162.164291 12674.25 170.16507 22915.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390134 PEPMASS=609.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Glycocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H56N2O8/c1-19(7-10-28(39)34-17-30(42)43-22(15-29(40)41)18-35(4,5)6)23-8-9-24-31-25(16-27(38)33(23,24)3)32(2)12-11-21(36)13-20(32)14-26(31)37/h19-27,31,36-38H,7-18H2,1-6H3,(H-,34,39,40,41)/t19-,20+,21-,22?,23-,24+,25+,26-,27+,31+,32+,33-/m1/s1 INCHIAUX=ZVVVNRKMOMDWGW-RVMKMISBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390134 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390134 SCANS=34348 53.862148 1677.609985 60.081501 7136.609863 64.869904 1568.02002 65.116913 1499.469971 67.369301 1750.900024 67.712219 6500.450195 76.039864 2171.959961 85.028862 6047.470215 92.549133 4680.009766 92.554298 2222.100098 102.091721 6583.5 103.039352 19557.169922 105.069893 3048.469971 142.050385 4255.040039 147.116089 3412.090088 159.11647 3838.090088 162.101028 2286.780029 162.112274 191107.921875 183.116867 3256.409912 188.324524 2125.26001 199.148575 2913.76001 200.075348 2347.320068 205.919235 2053.51001 209.132401 4689.990234 211.147873 2562.169922 219.707611 1964.349976 232.877411 2080.780029 237.163879 2095.409912 285.686127 2306.550049 319.241821 3361.449951 337.252167 3398.719971 417.354034 2586.76001 609.410217 118037.023438 END IONS BEGIN IONS TITLE=CCMSLIB00017390135 PEPMASS=609.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Glycocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H56N2O8/c1-19(7-10-28(39)34-17-30(42)43-22(15-29(40)41)18-35(4,5)6)23-8-9-24-31-25(16-27(38)33(23,24)3)32(2)12-11-21(36)13-20(32)14-26(31)37/h19-27,31,36-38H,7-18H2,1-6H3,(H-,34,39,40,41)/t19-,20+,21-,22?,23-,24+,25+,26-,27+,31+,32+,33-/m1/s1 INCHIAUX=ZVVVNRKMOMDWGW-RVMKMISBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390135 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390135 SCANS=34349 52.48735 1602.780029 54.172359 1756.199951 59.44302 1737.199951 60.081532 7004.879883 61.494019 1985.089966 67.712212 11365.230469 72.136673 1873.5 81.07058 2962.629883 84.080994 2307.080078 84.317848 2037.160034 85.028877 8814.259766 90.205948 1735.040039 91.054573 2871.429932 92.550163 4389.910156 93.070427 4608.77002 95.085777 5116.490234 105.070221 6063.919922 107.085739 5809.939941 109.10154 3262.97998 119.08567 8271.669922 121.101257 2603.389893 130.086166 2357.320068 131.085327 2787.550049 133.101227 7061.950195 143.085617 3436.320068 144.101578 13396.870117 145.101212 6584.379883 147.116821 5748.319824 155.085083 2402.560059 157.101074 8861.290039 158.081451 2255.320068 159.11676 8846.450195 160.060593 5499.709961 162.112625 17863.289062 169.100876 3529.120117 171.116623 5609.339844 173.13327 2339.639893 183.116516 4882.049805 184.327026 2107.620117 185.132492 5707.009766 197.132507 3986.189941 199.148193 8385.910156 201.163254 2482.77002 203.146149 2166.830078 209.132278 9193.209961 211.148697 7128.279785 213.164154 5587.379883 215.810287 2067.620117 223.147873 3476.040039 225.163406 2510.580078 227.143951 6394.299805 239.179321 2754.98999 242.100967 2572.919922 319.244019 4309.870117 337.250275 10309.519531 393.268341 2744.320068 496.30365 3970.419922 550.428589 2817.080078 609.410217 217333.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017390136 PEPMASS=631.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Glycocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C33H56N2O8/c1-19(7-10-28(39)34-17-30(42)43-22(15-29(40)41)18-35(4,5)6)23-8-9-24-31-25(16-27(38)33(23,24)3)32(2)12-11-21(36)13-20(32)14-26(31)37/h19-27,31,36-38H,7-18H2,1-6H3,(H-,34,39,40,41)/t19-,20+,21-,22?,23-,24+,25+,26-,27+,31+,32+,33-/m1/s1 INCHIAUX=ZVVVNRKMOMDWGW-RVMKMISBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390136 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390136 SCANS=34350 52.71814 1838.579956 54.255131 2063.850098 63.5909 21641.130859 85.862282 2350.97998 92.552437 9107.929688 103.836983 2190.110107 104.718773 2162.949951 105.995483 1997.72998 107.515106 2174.76001 120.88446 2061.219971 137.958603 2372.840088 166.084106 4704.140137 184.120636 2904.26001 186.136795 2408.800049 204.085159 2603.169922 280.849884 2196.379883 320.243622 2761.22998 337.251953 2998.909912 338.256073 3439.219971 410.104401 2238.080078 413.266663 13637.110352 428.31601 2298.51001 469.309143 2431.189941 470.284851 11438.450195 488.297485 41357.820312 488.364227 4086.919922 528.329468 19458.830078 541.329346 3053.840088 559.34259 4325.100098 572.318665 389999.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017390137 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390137 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390137 SCANS=34351 54.033741 2327.02002 57.03413 5723.410156 58.02927 2632.459961 58.06617 7931.240234 60.081631 115554.601562 60.560841 2226.320068 64.19503 2416.47998 76.682259 2546.97998 84.96022 12234.839844 85.028976 92033.773438 92.547478 2905.409912 92.552589 7744.580078 102.091698 101156.796875 103.024834 3433.27002 103.03933 295623.15625 121.04995 2634.290039 162.054581 3546.860107 162.112305 1432357.625 170.164825 3511.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390138 PEPMASS=550.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3a-hydroxy-12-oxo-5b-cholan-24-oic-acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-25,29,33-34H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25+,29+,30+,31-/m1/s1 INCHIAUX=FGLHHOKGIVMWPD-YUPSTHTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390138 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390138 SCANS=34352 58.065979 5127.819824 58.103401 1668.709961 59.151031 2006.380005 66.038528 1468.51001 67.798271 1730.410034 74.957161 1696.810059 75.693169 1515.030029 80.201187 1684.319946 84.310402 1641.640015 88.178429 1913.469971 92.547852 2512.52002 92.552681 3042.379883 95.598557 1796.219971 114.091797 9229.700195 114.367622 1948.550049 124.075737 33897.210938 128.714264 1819.329956 138.8405 1764.619995 142.086472 14775.94043 145.101471 4438.169922 159.116745 2732.76001 160.09697 5660.959961 199.147964 2999.040039 217.483139 1770.050049 228.763229 1818.530029 309.256958 4733.649902 532.362732 51678.941406 550.371643 10015.330078 550.448853 2790.77002 END IONS BEGIN IONS TITLE=CCMSLIB00017390139 PEPMASS=572.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3a-hydroxy-12-oxo-5b-cholan-24-oic-acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-25,29,33-34H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25+,29+,30+,31-/m1/s1 INCHIAUX=FGLHHOKGIVMWPD-YUPSTHTFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390139 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390139 SCANS=34353 55.055 2244.77002 56.273129 1759.609985 65.650581 1953.589966 67.054977 4511.140137 69.070473 2151.72998 79.054787 4908.370117 81.070518 11142.75 83.085831 4524.669922 86.083214 1993.800049 91.054703 4122.529785 93.070343 11908.490234 95.049622 3817.860107 95.085983 15038.139648 97.838943 1902.040039 99.044296 2626.219971 104.213028 2147.159912 105.07019 12680.0 107.085838 17971.470703 109.101532 18661.349609 115.308029 1982.73999 117.069527 2619.219971 119.085442 14466.530273 121.101128 11738.719727 123.04393 7047.22998 123.11673 4746.459961 131.085205 12465.490234 133.101288 15611.019531 135.116745 8283.709961 137.058121 2074.189941 143.085388 12121.519531 145.089462 5108.060059 145.101044 136481.1875 147.116714 22308.769531 149.132523 38394.449219 155.070587 6425.189941 155.085098 2038.959961 157.101013 11573.509766 159.116699 24340.769531 161.132462 16196.290039 163.148209 10163.730469 165.090775 4211.52002 169.100235 4548.879883 171.116257 10693.650391 173.132294 8552.540039 175.110916 2947.169922 175.148041 5433.350098 175.805115 2387.139893 183.065033 9539.679688 183.11673 5885.870117 185.132401 12692.25 187.148087 10134.69043 189.163193 2596.5 193.121994 2293.439941 197.131958 5623.600098 199.148163 31433.730469 201.163528 25350.75 203.179123 4140.25 205.122314 4537.209961 207.311157 2140.800049 209.132141 7736.25 211.148026 4778.049805 213.163422 24949.390625 215.16275 2427.98999 215.17984 22119.279297 223.148636 4422.629883 225.16333 5983.830078 227.14299 5648.870117 227.178558 15273.209961 229.158569 4863.839844 233.153641 2341.179932 237.162964 3699.120117 239.178604 3814.419922 241.195602 4860.950195 243.17337 2656.149902 245.153549 14126.139648 247.169128 7202.790039 253.195099 4628.069824 255.173782 7146.919922 259.168701 8904.469727 261.183777 2410.060059 261.315277 2531.620117 273.185059 3393.179932 277.195984 3100.75 281.188965 2456.100098 295.204926 5053.589844 295.238373 2354.530029 297.223358 2389.52002 309.256989 259110.109375 319.241486 20976.339844 327.267853 9436.860352 337.252289 55369.539062 355.262238 139403.15625 373.273132 41365.238281 402.349243 2520.72998 END IONS BEGIN IONS TITLE=CCMSLIB00017390140 PEPMASS=298.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="2,4-Dihydroxybenzoic acid_Carnitine (known isomers: 0; isobaric peaks: 0)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C14H19NO6/c1-15(2,3)8-10(7-13(18)19)21-14(20)11-5-4-9(16)6-12(11)17/h4-6,10H,7-8H2,1-3H3,(H2-,16,17,18,19,20) INCHIAUX=VIDUUIMIJBZEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390140 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390140 SCANS=34354 50.116089 1355.359985 53.002831 1884.180054 54.91441 1499.170044 55.440331 1480.369995 58.06385 1768.930054 58.06625 3480.429932 59.074089 2346.870117 60.081619 22026.599609 71.56649 1496.060059 74.530487 2464.689941 76.568451 1705.699951 81.033722 2893.620117 82.568893 2025.52002 83.060822 1888.349976 85.028961 12287.410156 86.096657 6891.209961 90.537956 1658.73999 91.018349 9475.929688 92.548271 2604.649902 92.553093 2599.090088 95.013428 1725.859985 100.106903 1985.530029 100.112534 23634.619141 102.091728 88223.4375 103.054314 2774.76001 107.013168 4012.580078 109.028664 87942.71875 109.039619 2192.969971 111.044083 5880.509766 111.091782 2494.050049 119.012894 165566.6875 119.020248 2201.399902 119.049301 6016.009766 127.030113 2614.02002 127.038979 39658.121094 129.102066 2456.909912 131.04863 1963.910034 133.028503 3636.379883 135.043671 2321.290039 137.023224 85063.429688 144.101883 68742.640625 147.032516 2502.76001 147.043884 39199.980469 155.033661 53105.71875 156.149765 2325.429932 158.168106 1933.410034 159.043869 4460.990234 161.023178 5211.02002 168.112717 2867.469971 170.165009 9362.769531 175.038864 126224.460938 175.05162 1676.640015 177.05571 2798.399902 177.073563 3095.580078 179.033371 16289.0 192.064484 2725.100098 197.044037 2342.47998 203.033707 163518.09375 203.047989 2372.919922 203.053894 3271.659912 220.060013 3922.23999 221.044174 135921.828125 221.062866 6553.799805 223.276505 1940.119995 238.069962 4007.590088 239.05455 240908.78125 239.072006 9455.44043 280.117523 1005530.875 280.16806 6236.640137 280.182159 8306.870117 298.12796 976227.4375 298.197388 5700.580078 298.21817 2833.879883 END IONS BEGIN IONS TITLE=CCMSLIB00017390141 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390141 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390141 SCANS=34355 57.034401 10763.419922 57.647228 1301.300049 58.066429 8805.259766 59.07151 1318.349976 59.07412 4123.399902 60.0816 180368.578125 60.084091 2804.189941 77.979271 1181.52002 80.649757 1422.97998 85.028954 153792.921875 86.096367 1243.939941 92.550903 2608.5 102.081879 2236.889893 102.091667 168917.3125 103.039299 554590.1875 121.049622 5631.399902 125.859383 1469.209961 144.065216 3107.02002 162.068512 2020.449951 162.075607 6066.540039 162.084167 16656.490234 162.089752 13702.160156 162.112274 2498245.25 162.134064 12155.459961 162.140549 17672.730469 162.148483 6898.370117 162.165268 1840.089966 162.17012 1914.050049 END IONS BEGIN IONS TITLE=CCMSLIB00017390142 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390142 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390142 SCANS=34356 57.03434 61777.460938 58.06329 7719.279785 58.066429 59087.53125 59.073669 32249.810547 60.075291 7935.629883 60.081619 1174521.25 61.029381 7743.689941 65.146729 4823.680176 65.378357 6673.689941 79.956306 4959.97998 84.960274 47454.941406 85.02491 10887.650391 85.028969 1038902.8125 92.551567 26503.949219 97.547432 5050.740234 98.213768 5955.850098 102.091713 1114666.875 102.970718 8464.009766 103.025093 23835.910156 103.03933 3557215.0 103.057327 10216.740234 104.233139 5449.529785 111.091949 13423.55957 121.049843 19558.509766 154.134018 17160.550781 162.053436 9909.160156 162.059357 12300.660156 162.068359 16384.109375 162.075928 37093.078125 162.084274 113764.773438 162.089859 96176.351562 162.112305 14731891.0 162.134674 60819.089844 162.140656 102475.929688 162.148544 33258.398438 162.156631 17732.130859 END IONS BEGIN IONS TITLE=CCMSLIB00017390147 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390147 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390147 SCANS=34361 50.20015 775.659973 57.034199 1263.579956 60.081612 15804.280273 67.588013 1070.609985 67.996094 1164.719971 78.653343 1030.209961 85.028938 14736.269531 91.40329 1076.890015 92.548927 2173.600098 102.09169 15573.219727 103.039322 49569.988281 121.063873 1545.890015 138.992493 1978.819946 162.112335 229979.265625 162.12439 4900.620117 165.148895 1162.650024 167.92981 1152.640015 END IONS BEGIN IONS TITLE=CCMSLIB00017390148 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390148 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390148 SCANS=34362 51.072811 939.359985 60.081718 2237.800049 84.081352 17800.439453 85.028976 5995.089844 88.075996 2362.290039 92.549889 2164.399902 94.065842 1226.410034 99.044487 4487.810059 102.091476 4233.5 103.039482 9030.339844 112.075844 3613.790039 117.054733 19928.330078 130.086044 2901.110107 144.101807 15453.280273 162.112396 71001.617188 162.127243 4932.569824 END IONS BEGIN IONS TITLE=CCMSLIB00017390149 PEPMASS=365.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C16H32N2O5S/c1-18(2)16(20)12-10-8-6-4-3-5-7-9-11-15(19)17-13-14-24(21,22)23/h3-14H2,1-2H3,(H,17,19)(H,21,22,23) INCHIAUX=CGQFMYSNIHWVAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390149 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390149 SCANS=34363 57.070671 1471.040039 67.055 3918.659912 67.82074 1356.48999 68.160828 1514.939941 69.07074 3435.47998 72.045036 3755.780029 77.73732 1473.380005 77.842087 1404.119995 79.05481 3680.350098 81.070267 6874.509766 82.065742 2337.98999 83.085999 3191.830078 84.081497 2511.870117 86.096832 2508.719971 92.552223 7077.399902 93.070343 7510.259766 95.085983 5032.870117 96.081047 5798.089844 107.085709 6636.589844 110.096588 6815.529785 114.091476 2390.629883 121.101158 5503.720215 123.116623 2017.290039 124.112007 6275.359863 126.021973 30954.0 126.055069 2244.179932 129.102158 4978.100098 136.330994 1418.52002 149.132507 17679.240234 154.053665 1894.790039 159.115784 2026.459961 166.158859 133510.859375 166.170029 2205.51001 176.143143 3706.300049 194.153687 3214.0 200.126938 3604.649902 201.130692 2871.01001 212.164185 143481.484375 212.185043 3648.199951 212.199081 5130.089844 230.516586 1800.01001 238.179321 2750.030029 239.211685 2630.600098 240.195343 335882.03125 242.174606 9237.400391 243.177917 15116.019531 246.986557 1693.599976 274.146179 5948.140137 302.141754 21055.759766 320.151947 9478.110352 330.074036 4102.419922 347.199677 5007.109863 365.210999 28119.279297 365.260925 4743.910156 END IONS BEGIN IONS TITLE=CCMSLIB00017390150 PEPMASS=365.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C16H32N2O5S/c1-18(2)16(20)12-10-8-6-4-3-5-7-9-11-15(19)17-13-14-24(21,22)23/h3-14H2,1-2H3,(H,17,19)(H,21,22,23) INCHIAUX=CGQFMYSNIHWVAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390150 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390150 SCANS=34364 60.981071 1345.939941 64.530457 1270.01001 67.055557 1339.76001 69.070419 2224.459961 72.04142 1445.319946 72.045151 22354.220703 75.732803 1508.819946 81.070488 2121.689941 83.08596 2236.590088 92.549789 6185.649902 93.070389 2682.409912 107.085831 3020.040039 114.091454 4163.149902 115.070297 1735.439941 126.021873 15046.5 128.106644 4745.790039 129.102493 2737.169922 142.12207 2801.060059 149.132172 6183.939941 154.784607 1519.550049 156.138 2321.75 166.158768 12464.719727 184.080643 1538.359985 199.192551 1489.959961 212.165955 9885.860352 212.200378 34114.160156 238.180252 1711.310059 239.212112 4103.419922 240.195358 253698.5625 274.146149 3390.73999 302.141235 11786.540039 320.152069 3462.23999 347.198578 2045.48999 365.20993 23906.720703 END IONS BEGIN IONS TITLE=CCMSLIB00017390151 PEPMASS=281.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C10H20N2O5S/c1-12(2)10(14)6-4-3-5-9(13)11-7-8-18(15,16)17/h3-8H2,1-2H3,(H,11,13)(H,15,16,17) INCHIAUX=JAXXBWNGOICCGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390151 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390151 SCANS=34365 55.05505 6906.990234 55.951328 1370.859985 57.070679 4722.379883 58.065979 2779.929932 58.20459 1231.109985 67.345932 1217.77002 68.25975 1272.050049 69.03421 4156.149902 70.029556 2154.600098 72.045113 44402.070312 73.049057 1540.069946 74.622292 1464.599976 82.065826 1521.099976 83.04966 7015.990234 83.054092 1389.430054 84.081284 2571.419922 85.065453 2481.100098 86.096939 10953.150391 92.550903 6780.240234 103.123428 3711.969971 108.011559 6853.430176 108.264816 1626.420044 110.060043 3692.850098 110.096764 3612.370117 111.044273 4063.080078 112.239128 1524.540039 123.091637 3468.75 126.021973 98749.8125 126.09137 11364.740234 128.070511 2752.879883 128.106995 353440.125 129.054947 3309.389893 129.101822 3569.52002 138.09082 3456.459961 154.086044 82117.46875 156.075333 4227.02002 156.101791 574750.1875 156.137222 2353.399902 156.149292 15564.650391 169.246414 1539.880005 179.1651 1545.130005 208.063492 103604.820312 216.95015 2009.189941 218.027023 1804.51001 218.04808 39765.398438 234.960785 6681.299805 236.058319 196717.125 236.083054 4237.629883 236.10704 5307.0 236.174545 2151.659912 263.10434 4474.799805 281.116913 37487.601562 281.146027 2409.860107 281.166718 7287.430176 281.233734 1931.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390152 PEPMASS=351.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Taurine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C15H30N2O5S/c1-17(2)15(19)11-9-7-5-3-4-6-8-10-14(18)16-12-13-23(20,21)22/h3-13H2,1-2H3,(H,16,18)(H,20,21,22) INCHIAUX=OSCNZQNQFFZPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390152 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390152 SCANS=34366 50.28196 1342.319946 55.054951 4071.73999 57.116951 1342.910034 67.054741 2029.180054 69.070648 2697.26001 72.045181 9404.080078 79.054871 3326.360107 81.07029 2781.159912 82.065399 1816.75 83.049744 2463.060059 83.755417 1547.780029 84.081261 4887.790039 84.429367 1548.349976 86.060516 13161.0 86.096931 2368.919922 87.063858 3012.629883 90.977074 1759.790039 92.552834 4203.220215 93.070137 5719.649902 93.852478 1707.630005 95.08548 2470.580078 96.080971 4077.629883 97.064423 1531.189941 98.060448 14220.639648 99.044357 1774.650024 99.063606 2308.679932 99.919472 1409.439941 100.075607 1635.719971 107.085831 8436.200195 108.044563 2748.72998 109.028732 7832.799805 110.032043 1841.869995 110.096786 4565.740234 114.091217 8099.669922 123.091904 2060.800049 124.435318 1528.73999 126.022011 20332.300781 126.054916 16679.140625 126.091248 2935.76001 127.038979 2696.600098 127.058289 6982.549805 128.106583 2698.719971 129.102493 8034.419922 130.104721 1763.910034 135.116837 12529.049805 140.10701 8129.22998 141.110291 6539.890137 142.812836 1807.829956 144.065292 24239.529297 145.068909 13173.169922 151.609833 1720.560059 152.143143 90383.523438 154.0858 6642.339844 168.101456 9266.94043 168.138031 4041.449951 169.104919 5625.569824 174.112152 4612.700195 180.138046 5300.089844 186.095123 2505.060059 186.112274 61975.550781 186.126358 1533.329956 187.115753 49610.570312 187.129272 870.72998 187.133133 1723.619995 196.133041 39399.691406 198.148636 85497.601562 198.185196 4600.47998 211.151398 2095.360107 224.162155 2247.389893 226.179718 273476.125 228.135681 2809.290039 228.158997 135998.203125 228.181961 3916.780029 229.16246 214351.421875 260.131317 4019.679932 283.237183 3181.580078 288.126007 17889.320312 306.136719 5056.399902 333.183167 3958.800049 351.194336 23228.560547 351.24585 45144.269531 END IONS BEGIN IONS TITLE=CCMSLIB00017390153 PEPMASS=379.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_tridecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C17H34N2O5S/c1-19(2)17(21)13-11-9-7-5-3-4-6-8-10-12-16(20)18-14-15-25(22,23)24/h3-15H2,1-2H3,(H,18,20)(H,22,23,24) INCHIAUX=OADRROQQKOBERX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390153 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390153 SCANS=34367 55.05518 5193.950195 57.070728 3760.939941 63.55241 2530.02002 66.083923 1585.47998 67.054802 5415.240234 69.070587 4811.109863 71.086166 4253.509766 72.044937 8020.549805 73.128998 1544.73999 79.055 9139.799805 81.070557 17713.25 82.065521 4521.160156 83.086113 9249.450195 84.081093 3687.870117 85.10141 2410.590088 85.751457 1776.079956 91.054817 2118.409912 92.547882 1631.22998 92.552567 2116.98999 93.070282 12695.129883 95.085953 14957.969727 96.081223 10444.009766 97.101387 7400.0 98.09655 2818.199951 100.112473 2478.189941 101.830467 1688.97998 105.070236 1553.959961 107.085838 19110.720703 108.011574 5073.0 109.101288 3806.73999 110.096832 19905.400391 111.080788 1882.290039 114.091377 2698.280029 121.101349 16145.910156 122.160202 1726.180054 124.112129 39956.769531 126.021973 66161.273438 126.031227 3218.379883 128.106689 1961.939941 129.102448 2459.97998 131.085327 4199.839844 132.85701 1640.790039 135.116531 7665.97998 137.132294 1589.280029 138.127609 31788.810547 147.116913 2029.02002 147.811981 1631.97998 153.518234 1710.599976 163.148117 22452.169922 173.131851 4479.180176 180.174423 282838.59375 190.15863 14397.360352 208.168884 16320.870117 209.153244 2917.310059 226.179855 257818.6875 226.215927 8148.029785 252.195084 8612.049805 253.226532 9538.669922 254.210999 703664.625 254.265594 4802.120117 270.206024 3428.51001 288.161987 11317.759766 316.157196 59137.730469 334.167816 22180.199219 352.177277 2080.040039 361.215698 10473.650391 379.225494 53338.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017390154 PEPMASS=379.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_tridecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C17H34N2O5S/c1-19(2)17(21)13-11-9-7-5-3-4-6-8-10-12-16(20)18-14-15-25(22,23)24/h3-15H2,1-2H3,(H,18,20)(H,22,23,24) INCHIAUX=OADRROQQKOBERX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390154 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390154 SCANS=34368 62.716831 1381.869995 64.74633 1383.22998 69.07058 2292.179932 72.045128 26913.660156 73.667526 1269.25 81.070221 3720.899902 83.086319 2226.149902 92.550629 3411.459961 95.085701 5497.649902 100.515503 1534.52002 107.085602 3811.219971 114.091553 6061.709961 121.101547 3037.23999 126.021957 19505.619141 128.107559 4437.410156 129.102203 2752.030029 142.122467 5412.620117 149.023224 1843.800049 156.138123 2328.409912 168.2621 1635.530029 180.173889 8965.639648 215.05545 1560.099976 226.179901 4694.600098 226.216232 44474.988281 253.226669 5531.089844 254.210922 331861.4375 270.206604 1882.430054 288.163574 3089.199951 316.157959 14152.030273 334.167725 4494.859863 346.246826 1880.920044 361.212402 1789.48999 375.848816 1647.430054 379.226013 28127.970703 END IONS BEGIN IONS TITLE=CCMSLIB00017390155 PEPMASS=295.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_pimelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C11H22N2O5S/c1-13(2)11(15)7-5-3-4-6-10(14)12-8-9-19(16,17)18/h3-9H2,1-2H3,(H,12,14)(H,16,17,18) INCHIAUX=DNGFPJBGXBAABR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390155 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390155 SCANS=34369 58.479431 1173.310059 62.708229 1029.800049 63.965809 1133.0 65.030212 1337.75 69.07048 2564.909912 72.045021 4776.580078 84.414337 1304.640015 86.096992 1530.800049 88.629822 1367.449951 90.977127 2421.47998 92.551826 3250.949951 96.081253 2193.169922 98.096519 1379.650024 99.080872 3101.040039 111.828262 1426.51001 123.09185 4670.080078 124.075859 2491.389893 124.095261 1679.849976 124.112343 2739.100098 125.059868 4239.47998 126.021843 12132.580078 142.085907 5571.819824 142.122467 23508.109375 143.070236 2194.449951 152.106735 1875.380005 158.963638 2319.01001 167.923553 2003.209961 170.11731 81680.0 170.132217 2844.959961 172.097168 3135.949951 173.100662 2238.830078 181.907639 1499.01001 192.113235 3968.620117 193.116364 8004.919922 222.078537 2943.219971 232.063522 4116.609863 236.059616 2313.850098 250.074081 6044.689941 258.542633 1895.0 278.125 1701.619995 283.630524 1317.0 295.132355 9423.700195 295.183929 4126.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017390156 PEPMASS=281.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C(=O)N(C)C INCHI=InChI=1S/C10H20N2O5S/c1-8(10(14)12(2)3)4-5-9(13)11-6-7-18(15,16)17/h8H,4-7H2,1-3H3,(H,11,13)(H,15,16,17) INCHIAUX=LVNJJFHTAWZBIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390156 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390156 SCANS=34370 55.05505 6906.990234 55.951328 1370.859985 57.070679 4722.379883 58.065979 2779.929932 58.20459 1231.109985 67.345932 1217.77002 68.25975 1272.050049 69.03421 4156.149902 70.029556 2154.600098 72.045113 44402.070312 73.049057 1540.069946 74.622292 1464.599976 82.065826 1521.099976 83.04966 7015.990234 83.054092 1389.430054 84.081284 2571.419922 85.065453 2481.100098 86.096939 10953.150391 92.550903 6780.240234 103.123428 3711.969971 108.011559 6853.430176 108.264816 1626.420044 110.060043 3692.850098 110.096764 3612.370117 111.044273 4063.080078 112.239128 1524.540039 123.091637 3468.75 126.021973 98749.8125 126.09137 11364.740234 128.070511 2752.879883 128.106995 353440.125 129.054947 3309.389893 129.101822 3569.52002 138.09082 3456.459961 154.086044 82117.46875 156.075333 4227.02002 156.101791 574750.1875 156.137222 2353.399902 156.149292 15564.650391 169.246414 1539.880005 179.1651 1545.130005 208.063492 103604.820312 216.95015 2009.189941 218.027023 1804.51001 218.04808 39765.398438 234.960785 6681.299805 236.058319 196717.125 236.083054 4237.629883 236.10704 5307.0 236.174545 2151.659912 263.10434 4474.799805 281.116913 37487.601562 281.146027 2409.860107 281.166718 7287.430176 281.233734 1931.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390157 PEPMASS=281.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C10H20N2O5S/c1-8(4-5-9(13)12(2)3)10(14)11-6-7-18(15,16)17/h8H,4-7H2,1-3H3,(H,11,14)(H,15,16,17) INCHIAUX=NRLXIWBQENQFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390157 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390157 SCANS=34371 55.05505 6906.990234 55.951328 1370.859985 57.070679 4722.379883 58.065979 2779.929932 58.20459 1231.109985 67.345932 1217.77002 68.25975 1272.050049 69.03421 4156.149902 70.029556 2154.600098 72.045113 44402.070312 73.049057 1540.069946 74.622292 1464.599976 82.065826 1521.099976 83.04966 7015.990234 83.054092 1389.430054 84.081284 2571.419922 85.065453 2481.100098 86.096939 10953.150391 92.550903 6780.240234 103.123428 3711.969971 108.011559 6853.430176 108.264816 1626.420044 110.060043 3692.850098 110.096764 3612.370117 111.044273 4063.080078 112.239128 1524.540039 123.091637 3468.75 126.021973 98749.8125 126.09137 11364.740234 128.070511 2752.879883 128.106995 353440.125 129.054947 3309.389893 129.101822 3569.52002 138.09082 3456.459961 154.086044 82117.46875 156.075333 4227.02002 156.101791 574750.1875 156.137222 2353.399902 156.149292 15564.650391 169.246414 1539.880005 179.1651 1545.130005 208.063492 103604.820312 216.95015 2009.189941 218.027023 1804.51001 218.04808 39765.398438 234.960785 6681.299805 236.058319 196717.125 236.083054 4237.629883 236.10704 5307.0 236.174545 2151.659912 263.10434 4474.799805 281.116913 37487.601562 281.146027 2409.860107 281.166718 7287.430176 281.233734 1931.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390158 PEPMASS=337.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C14H28N2O5S/c1-16(2)14(18)10-8-6-4-3-5-7-9-13(17)15-11-12-22(19,20)21/h3-12H2,1-2H3,(H,15,17)(H,19,20,21) INCHIAUX=XZHDRTOATNWWLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390158 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390158 SCANS=34372 57.021889 1315.910034 72.045219 12448.099609 79.054817 1700.829956 88.112511 2071.530029 92.549698 6801.890137 93.070137 3593.47998 95.085564 1536.060059 100.374939 1452.670044 114.091278 3493.620117 121.101387 9352.509766 126.021957 10086.519531 126.091492 1686.23999 129.102066 5597.620117 138.127365 7847.319824 147.073746 1574.670044 183.887314 1422.439941 184.133804 8644.450195 184.169495 20241.710938 194.153366 1591.910034 200.411453 1416.310059 211.180786 2462.320068 212.143097 3559.649902 212.164078 160058.546875 214.14296 3513.959961 215.146973 6062.609863 274.110657 5464.189941 278.08255 1532.189941 337.179199 17381.150391 337.221802 2357.889893 END IONS BEGIN IONS TITLE=CCMSLIB00017390159 PEPMASS=281.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Taurine_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)NCCS(=O)(=O)O)CC(=O)N(C)C INCHI=InChI=1S/C10H20N2O5S/c1-8(7-10(14)12(2)3)6-9(13)11-4-5-18(15,16)17/h8H,4-7H2,1-3H3,(H,11,13)(H,15,16,17) INCHIAUX=KRHXOJQMNJZQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390159 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390159 SCANS=34373 55.05505 6906.990234 55.951328 1370.859985 57.070679 4722.379883 58.065979 2779.929932 58.20459 1231.109985 67.345932 1217.77002 68.25975 1272.050049 69.03421 4156.149902 70.029556 2154.600098 72.045113 44402.070312 73.049057 1540.069946 74.622292 1464.599976 82.065826 1521.099976 83.04966 7015.990234 83.054092 1389.430054 84.081284 2571.419922 85.065453 2481.100098 86.096939 10953.150391 92.550903 6780.240234 103.123428 3711.969971 108.011559 6853.430176 108.264816 1626.420044 110.060043 3692.850098 110.096764 3612.370117 111.044273 4063.080078 112.239128 1524.540039 123.091637 3468.75 126.021973 98749.8125 126.09137 11364.740234 128.070511 2752.879883 128.106995 353440.125 129.054947 3309.389893 129.101822 3569.52002 138.09082 3456.459961 154.086044 82117.46875 156.075333 4227.02002 156.101791 574750.1875 156.137222 2353.399902 156.149292 15564.650391 169.246414 1539.880005 179.1651 1545.130005 208.063492 103604.820312 216.95015 2009.189941 218.027023 1804.51001 218.04808 39765.398438 234.960785 6681.299805 236.058319 196717.125 236.083054 4237.629883 236.10704 5307.0 236.174545 2151.659912 263.10434 4474.799805 281.116913 37487.601562 281.146027 2409.860107 281.166718 7287.430176 281.233734 1931.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390160 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=4-Aminobenzoic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C14H20N2O4/c1-16(2,3)9-12(8-13(17)18)20-14(19)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2-,15,17,18,19) INCHIAUX=WWDVPIYGWTUSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390160 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390160 SCANS=34374 57.03418 1543.920044 60.081558 3569.459961 84.960083 2711.379883 85.023872 1467.369995 85.028976 27894.490234 87.876472 1208.869995 88.393822 1415.890015 90.976936 1331.339966 92.548721 1671.150024 94.065613 3966.620117 102.091759 1534.73999 108.440117 1182.660034 120.044594 25816.869141 138.054779 36566.410156 160.075394 1609.98999 164.03421 4780.790039 165.10202 5311.879883 167.815048 1421.900024 185.12529 1381.959961 204.065567 13761.639648 208.115723 5605.350098 222.075729 138191.6875 234.9608 2926.219971 270.723785 1450.920044 281.147705 21705.240234 END IONS BEGIN IONS TITLE=CCMSLIB00017390161 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=4-Aminobenzoic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C14H20N2O4/c1-16(2,3)9-12(8-13(17)18)20-14(19)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H2-,15,17,18,19) INCHIAUX=WWDVPIYGWTUSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390161 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390161 SCANS=34375 78.054123 1222.26001 84.960609 2274.810059 91.054802 1446.819946 92.550682 3146.939941 93.070229 1224.880005 97.769669 1586.52002 101.028183 1459.0 113.071213 1596.390015 119.04924 1937.160034 121.06501 1605.189941 125.059311 2906.26001 131.0495 2666.850098 133.064713 3387.090088 137.059616 6203.700195 140.084259 1269.060059 147.043884 30097.619141 149.059708 9869.379883 151.062836 7335.370117 151.074417 2333.030029 158.411041 1670.619995 164.072205 1114.079956 164.083115 36177.570312 165.078049 6701.680176 166.071823 3120.419922 166.08609 77653.867188 179.070251 2057.209961 180.101761 50494.660156 216.95018 3163.939941 234.961365 7214.910156 237.124207 1924.75 268.280975 1554.670044 281.148987 34400.078125 281.176636 2732.219971 283.97049 1440.939941 END IONS BEGIN IONS TITLE=CCMSLIB00017390162 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390162 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390162 SCANS=34376 53.439308 993.830017 57.034271 3474.780029 58.06633 4427.310059 59.074039 2971.669922 60.07848 2898.719971 60.081612 77960.90625 60.083988 1232.209961 61.029461 1160.25 67.314003 1221.319946 84.96035 16708.160156 85.023697 2712.350098 85.028954 62847.808594 86.096931 2232.0 92.549767 3361.360107 102.084801 2135.040039 102.091713 71947.53125 102.098618 2714.409912 102.970444 6292.209961 103.039307 230667.640625 111.091362 1723.290039 120.980888 6554.330078 121.049477 4205.060059 142.134491 1531.910034 143.996674 2105.409912 154.133865 1950.780029 162.007278 1208.709961 162.059616 1561.939941 162.083878 6381.5 162.090439 5273.5 162.112244 1068365.125 162.140503 6325.649902 162.172684 1659.849976 168.148331 1492.420044 170.164734 2917.659912 END IONS BEGIN IONS TITLE=CCMSLIB00017390183 PEPMASS=340.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_eicosanoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h4-21H2,1-3H3 INCHIAUX=QQNJIARXLCYCNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390183 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390183 SCANS=34397 55.05513 1704.75 57.034149 1733.280029 57.070839 21748.849609 62.15683 1571.790039 71.086372 15082.790039 72.041611 2750.310059 72.045219 28566.169922 74.927567 1576.949951 81.07058 1849.890015 83.086052 2089.679932 85.087334 5088.759766 85.101753 3069.939941 87.068733 1984.390015 92.551018 4288.850098 95.085907 3871.580078 100.076317 5289.459961 102.091812 30539.060547 114.091843 3233.090088 116.099518 3485.060059 116.107323 46097.660156 117.473473 1706.150024 128.106949 2444.52002 129.102554 10458.620117 130.122787 25422.820312 142.122757 3301.610107 144.138077 8286.959961 158.154053 3171.810059 200.198502 1960.619995 224.201141 6473.779785 239.744125 2040.530029 242.246719 1881.160034 269.258423 4777.52002 337.273987 1755.170044 340.27182 17072.320312 340.289215 15400.530273 340.3573 2515524.0 340.423676 11216.830078 340.443634 17662.460938 END IONS BEGIN IONS TITLE=CCMSLIB00017390184 PEPMASS=340.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_eicosanoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h4-21H2,1-3H3 INCHIAUX=QQNJIARXLCYCNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390184 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390184 SCANS=34398 50.343979 1209.810059 57.070629 5559.149902 59.388931 1354.599976 68.629158 1407.859985 69.576683 1257.27002 71.049957 1803.380005 71.086243 2102.189941 74.06089 2407.47998 80.643608 1528.609985 86.548759 1435.609985 87.033913 1476.880005 88.076263 13557.879883 92.550423 15604.379883 93.070427 1672.640015 94.093384 1337.359985 102.091782 9842.55957 108.189796 1381.959961 116.107201 4091.02002 129.102524 10276.089844 172.170517 1815.310059 193.543594 1500.48999 224.201279 7508.209961 251.244858 1784.339966 256.263245 11790.080078 269.258728 4602.899902 298.283844 2392.360107 298.310181 147141.796875 299.313354 2969.530029 315.191742 1849.800049 339.336121 2094.540039 340.125244 1835.599976 340.215057 1663.939941 340.357117 291635.75 356.293182 1623.72998 END IONS BEGIN IONS TITLE=CCMSLIB00017390185 PEPMASS=310.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_oleic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)3/h11-12H,4-10,13-19H2,1-3H3/b12-11- INCHIAUX=GAXDEROCNMZYCS-QXMHVHEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390185 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390185 SCANS=34399 53.848289 5213.649902 55.055111 26007.740234 57.07058 21825.560547 58.694729 5324.759766 66.531052 5436.060059 67.055054 7203.709961 69.070702 53196.351562 71.06443 6561.47998 71.086166 10134.370117 72.045197 652412.75 79.05513 7495.069824 81.070549 14852.330078 83.086418 40544.851562 85.101463 9651.669922 92.551987 30537.470703 93.070229 13956.349609 95.085808 13097.730469 97.065399 13061.509766 97.101593 29290.099609 100.076187 38665.199219 109.101334 14514.849609 111.080994 10177.099609 111.11702 21743.039062 114.084282 13243.820312 114.091713 140324.96875 116.107277 9330.80957 121.101212 20161.839844 122.320801 6999.350098 128.107117 123720.523438 135.116867 13970.80957 139.876938 7597.089844 142.122849 101699.796875 142.371521 7646.359863 149.131348 7966.600098 156.138382 78914.15625 170.153748 56809.671875 184.1698 45304.46875 198.185638 35226.210938 212.200562 28961.730469 218.904007 8122.430176 226.217133 13067.019531 240.232239 21242.300781 247.242416 10000.419922 254.247192 23380.169922 268.262177 17086.470703 310.31012 2341802.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390186 PEPMASS=310.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_oleic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)3/h11-12H,4-10,13-19H2,1-3H3/b12-11- INCHIAUX=GAXDEROCNMZYCS-QXMHVHEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390186 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390186 SCANS=34400 55.055111 8319.009766 56.49408 1195.310059 57.070709 6196.700195 62.798538 1340.25 67.054993 1775.209961 69.070709 12587.169922 71.086243 5124.879883 72.045189 170515.875 77.576576 1976.25 79.055252 1646.609985 81.07045 4130.540039 83.086288 11219.639648 85.10183 3442.070068 86.096367 1655.52002 88.076309 1817.349976 91.246651 1688.910034 92.551193 7865.47998 93.07048 3351.820068 93.50679 1583.27002 95.085838 5446.540039 97.065277 2477.459961 97.101791 8558.049805 100.076187 10469.589844 107.085983 2307.449951 109.101334 3173.879883 111.080788 2629.540039 111.117119 6857.870117 114.091721 40716.570312 121.101547 3139.560059 123.116348 1627.849976 125.132797 1781.910034 128.097794 1991.650024 128.107193 33638.808594 135.116699 4019.97998 142.122742 31937.060547 149.13179 2421.800049 156.138306 19606.630859 163.147568 1731.47998 170.153992 11305.969727 184.169769 11024.94043 195.11412 1723.829956 198.184937 6710.390137 212.200607 5323.899902 226.216415 4165.680176 240.232117 4899.97998 247.242203 4070.98999 254.247604 6870.0 268.262115 3269.5 268.300049 2129.73999 310.083557 2657.52002 310.165436 3404.330078 310.310059 625134.25 311.345123 1649.609985 332.198303 1907.959961 END IONS BEGIN IONS TITLE=CCMSLIB00017390187 PEPMASS=326.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_12-hydroxy-octadec-9-enoic-acid (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CC=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H39NO2/c1-4-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21(2)3/h11,14,19,22H,4-10,12-13,15-18H2,1-3H3 INCHIAUX=BKJHWAWYJHTUJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390187 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390187 SCANS=34401 52.705448 3125.909912 55.055222 115958.140625 55.057541 3133.040039 57.070911 19894.859375 58.381199 3504.709961 60.526791 3519.280029 67.055122 66244.65625 69.070717 154481.921875 70.881416 3168.870117 71.086357 10236.80957 72.036888 5919.149902 72.045227 999884.375 75.080406 3676.72998 75.56517 3673.689941 77.072693 8858.099609 79.055077 19011.939453 81.070641 145391.421875 81.075462 8254.660156 83.049858 7654.339844 83.0812 7746.580078 83.086227 124626.296875 87.069038 5210.950195 87.538132 3734.459961 88.076469 13912.900391 91.054848 22013.919922 92.547592 7819.359863 92.553497 8615.900391 93.070503 25317.490234 95.049957 5492.959961 95.086113 173470.296875 97.065399 15616.349609 97.101723 79285.976562 100.076317 48754.230469 105.070343 23443.910156 107.086037 33466.050781 109.065369 5270.370117 109.101593 144770.0625 111.080841 15014.629883 111.117393 23468.960938 114.085838 6496.790039 114.091751 292777.78125 114.099983 9211.549805 119.085747 36638.449219 121.101578 29315.279297 123.080856 8900.370117 123.117149 73319.132812 125.096611 6010.930176 127.112122 4384.129883 128.107208 271440.46875 133.101593 39479.238281 135.117035 26280.119141 137.096436 11782.349609 137.132568 27078.699219 140.106842 30608.910156 141.128036 4583.799805 142.122787 217327.78125 142.134262 4740.850098 147.117065 36814.488281 149.132568 17767.160156 151.112289 14621.790039 151.14801 12242.780273 154.122894 53315.511719 156.138428 173245.53125 161.132736 26648.140625 163.148392 14109.610352 165.12767 7363.470215 165.164307 21046.589844 168.138184 59848.539062 170.153976 124695.226562 175.148514 19134.369141 177.162003 4931.919922 179.179474 28791.349609 182.153946 63375.949219 184.169632 97252.523438 189.1642 12796.360352 196.169601 55588.859375 198.185318 61835.210938 199.329147 4781.790039 203.180786 4623.0 210.184921 53376.359375 212.200882 85863.96875 219.211014 12261.639648 221.226364 32390.050781 224.201309 36992.339844 226.216446 67573.65625 238.215469 32065.380859 240.232681 38316.238281 244.843185 4780.819824 245.226654 70089.382812 252.232132 26357.900391 254.250732 4940.930176 263.237091 28684.179688 266.247345 9908.019531 266.283691 11804.299805 308.220795 23581.869141 308.294678 3419785.75 308.352631 13791.790039 308.368469 22279.880859 326.341309 16634.390625 326.377441 8399.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390188 PEPMASS=366.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_erucic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C24H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(2)3/h11-12H,4-10,13-23H2,1-3H3/b12-11- INCHIAUX=LIMCNJRXTCFNPV-QXMHVHEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390188 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390188 SCANS=34402 55.018631 1920.430054 55.055191 20367.169922 57.067989 1850.069946 57.070808 39891.949219 61.10709 1393.930054 67.054977 6735.310059 69.070709 34839.070312 71.086273 28434.570312 72.045212 118136.140625 79.054939 3490.389893 81.070503 12681.540039 83.049728 1922.119995 83.08625 34644.621094 85.101929 22573.289062 88.076332 8706.799805 91.591919 3459.540039 91.708183 1641.300049 92.54734 3012.97998 92.553673 5664.359863 93.070503 11421.120117 95.08609 15337.879883 97.065331 9869.019531 97.10173 31271.490234 100.076157 18808.019531 102.092003 8031.339844 107.085663 9748.049805 109.101601 13328.879883 111.080833 7527.069824 111.117363 15727.160156 114.091713 47408.339844 116.107193 6428.390137 121.101501 15097.839844 123.116913 3858.02002 125.096359 4681.129883 125.132317 3450.899902 128.107208 50944.421875 130.122543 2299.98999 135.116821 15301.330078 139.112091 2470.939941 142.111481 1827.609985 142.122635 52155.730469 149.132889 9465.099609 153.126755 2341.540039 156.138321 37339.320312 163.147919 5656.660156 170.153824 29862.390625 184.169617 22597.710938 191.096695 1690.099976 198.185196 19609.359375 212.2005 17146.710938 213.150604 1590.52002 226.216125 18373.410156 240.231979 14961.570312 254.247833 14473.259766 268.263184 17223.369141 282.279327 14913.110352 284.262482 2589.01001 284.294678 92515.546875 296.295074 13256.05957 303.304443 14610.360352 310.310791 11865.049805 321.315094 4243.850098 324.326965 8494.860352 324.360535 2949.679932 366.372864 810164.4375 366.446594 3169.429932 366.468903 5837.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390189 PEPMASS=366.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_erucic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C24H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(2)3/h11-12H,4-10,13-23H2,1-3H3/b12-11- INCHIAUX=LIMCNJRXTCFNPV-QXMHVHEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390189 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390189 SCANS=34403 52.9021 1434.060059 55.055241 11476.610352 57.070801 17002.759766 67.055077 3388.649902 68.407516 1477.109985 69.070702 19283.609375 71.086304 10605.099609 72.045197 273839.78125 81.07074 5698.930176 83.086281 14828.580078 85.101753 6673.290039 87.068497 2487.439941 88.076302 2394.870117 91.592148 4083.300049 92.549393 3471.75 93.070618 4751.649902 95.086166 7418.589844 97.065269 4115.640137 97.101631 17229.410156 100.076233 18671.769531 102.091904 3507.080078 107.085922 4014.909912 109.101761 4801.370117 111.081009 3258.219971 111.117378 6265.810059 114.09169 58932.261719 116.107307 5136.009766 121.101517 4955.390137 125.097038 2359.570068 125.132637 2373.810059 128.107132 51837.609375 130.122391 3683.149902 135.11702 6146.870117 142.12265 43655.089844 142.133041 2965.850098 149.132706 2715.379883 156.13826 29671.990234 170.153778 22682.119141 175.193268 1867.0 184.169266 15166.080078 198.18515 13361.419922 212.200882 11909.839844 226.21608 8951.990234 240.232742 7756.759766 254.247421 11345.820312 268.264984 4196.350098 282.28006 8138.209961 296.295502 10156.969727 303.304565 2288.850098 310.30896 10208.570312 323.705597 1719.209961 324.325928 6604.069824 324.362457 4147.930176 366.223022 2968.340088 366.278137 6751.450195 366.372772 1002582.25 366.445709 4152.589844 366.468964 8165.549805 END IONS BEGIN IONS TITLE=CCMSLIB00017390190 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_palmitic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(2)3/h4-17H2,1-3H3 INCHIAUX=UOYBMZNFJUBBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390190 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390190 SCANS=34404 55.25428 1174.76001 57.070721 5810.029785 58.198959 1113.599976 69.070518 1999.819946 71.072746 1825.689941 71.086357 3281.870117 72.045219 4146.890137 76.349289 1382.660034 85.101723 1261.130005 85.213127 1281.400024 88.112648 3206.959961 92.551338 13229.740234 95.085953 2296.070068 99.814247 1319.51001 100.076569 1466.530029 102.091713 6953.049805 116.107269 15334.94043 120.609123 1321.140015 130.122772 9076.0 144.138336 2370.449951 196.204849 1708.449951 224.237335 5343.72998 242.247787 90726.882812 243.251282 2067.26001 269.132477 2987.449951 284.155884 5272.669922 284.294739 475995.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390191 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_palmitic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(2)3/h4-17H2,1-3H3 INCHIAUX=UOYBMZNFJUBBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390191 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390191 SCANS=34405 56.832241 1297.670044 57.070862 23804.669922 59.384171 1622.339966 67.055092 2030.780029 69.07061 2156.899902 71.072144 4317.009766 71.086243 14451.209961 72.045174 17545.830078 74.060661 3212.659912 75.784439 1414.920044 76.728531 1365.01001 81.070557 3398.0 83.086197 2898.72998 85.101753 7242.259766 87.068489 1712.910034 88.076439 11835.639648 92.54718 4469.930176 92.553673 6680.669922 95.086037 4715.259766 100.076782 6475.140137 102.091888 32087.660156 109.101257 2753.98999 116.107361 48039.320312 123.097641 1525.219971 128.106628 2065.02002 128.12178 1634.640015 130.122879 20995.509766 144.137817 7607.339844 158.154694 3602.820068 172.169296 3089.689941 177.012024 1741.77002 202.234543 1471.310059 242.247681 3316.419922 274.252411 1679.790039 284.155151 2458.22998 284.19278 2816.820068 284.210663 4017.860107 284.229431 14761.94043 284.242523 13045.700195 284.294678 2062597.625 284.347321 8031.169922 284.360016 15389.969727 284.378571 4892.259766 END IONS BEGIN IONS TITLE=CCMSLIB00017390192 PEPMASS=240.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-tridecenoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC=CC(=O)N(C)C INCHI=InChI=1S/C15H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(17)16(2)3/h13-14H,4-12H2,1-3H3 INCHIAUX=RKWOLXKVFGIBBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390192 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390192 SCANS=34406 55.01878 29634.289062 55.055161 45410.578125 56.050499 4024.649902 57.070839 16072.5 58.066071 7086.220215 60.057049 8332.820312 60.059959 2520.51001 67.055122 12405.860352 68.050308 44641.359375 69.070717 85803.859375 71.086311 11754.0 72.036957 7923.379883 72.045197 1219619.125 72.051613 5462.0 72.053589 9084.839844 79.055023 10933.780273 81.070587 22812.490234 83.049873 9587.830078 83.081261 3945.27002 83.086227 68093.3125 84.081467 16741.320312 85.065323 2988.040039 85.101837 6071.77002 87.068314 2952.25 88.076309 6132.5 92.548264 15506.549805 92.554527 5464.930176 93.070549 20311.960938 95.086067 34322.75 96.045013 13020.540039 96.081429 18981.449219 97.065323 21228.720703 97.101723 76173.421875 97.107788 5339.060059 98.06073 14348.849609 99.080711 4051.070068 100.071007 1772.280029 100.07618 74339.179688 107.086037 16517.820312 109.101387 18849.960938 111.055679 8711.44043 111.080872 11225.030273 111.092453 2780.530029 111.117249 28607.640625 112.076141 13108.639648 113.083847 4339.149902 114.055367 2749.97998 114.091713 230033.578125 114.099876 6493.330078 116.107071 3336.820068 121.101479 29280.869141 123.117233 5415.72998 124.076447 2793.129883 125.096207 9470.910156 125.412277 2764.340088 126.091454 3918.780029 127.09951 2880.570068 128.107162 161385.078125 135.117004 16851.369141 137.132385 3515.97998 139.050232 9575.589844 139.086639 70527.796875 139.096878 5181.990234 139.111786 5484.299805 141.102203 4280.049805 142.111328 3169.850098 142.122742 136907.0625 149.132706 5127.140137 153.163483 6510.089844 156.138321 85190.046875 156.150436 5333.77002 167.081543 169154.609375 167.096161 5205.149902 167.117828 28269.289062 169.097321 7486.080078 170.154037 51900.070312 170.16777 4542.950195 177.163605 35052.25 177.592926 2948.300049 184.169693 36642.839844 185.092468 41494.171875 195.112854 616656.3125 195.174164 18150.470703 197.128494 19595.550781 198.185486 20015.050781 198.221909 21468.740234 198.538239 3263.399902 240.152054 8824.259766 240.170822 349399.21875 240.188583 17720.949219 240.23204 3516474.75 240.271744 14527.900391 240.283463 22249.449219 240.312759 4749.720215 END IONS BEGIN IONS TITLE=CCMSLIB00017390193 PEPMASS=328.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_12-hydroxy-stearic-acid (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H41NO2/c1-4-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21(2)3/h19,22H,4-18H2,1-3H3 INCHIAUX=YKHUKBGGPMNXPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390193 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390193 SCANS=34407 54.72184 26600.359375 55.018688 31744.560547 55.05283 33569.640625 55.055241 355809.8125 56.247231 29262.800781 57.0709 293672.46875 59.312641 27859.310547 64.776062 38558.871094 64.930344 29057.009766 67.055153 64835.78125 67.264137 27293.470703 69.070763 620075.125 71.086403 198962.46875 71.889214 28033.320312 72.045227 7895817.5 77.575958 106864.648438 81.070572 192867.953125 83.050056 50842.679688 83.086258 560997.9375 84.447121 31680.480469 84.955811 28070.880859 85.101822 124612.34375 88.076469 113936.890625 92.548401 144753.625 92.554703 53026.121094 93.070671 130597.851562 95.086121 263997.78125 97.065407 144124.84375 97.101837 453763.09375 100.07621 437924.53125 100.082253 42877.859375 102.091881 61567.390625 107.086143 118626.90625 109.101433 220738.8125 109.867363 32175.630859 111.081093 118259.476562 111.117241 240945.359375 114.083473 43736.699219 114.091751 2148213.0 114.099922 57333.378906 114.103699 39971.089844 116.107536 113208.78125 116.170792 33304.828125 121.101402 216682.265625 123.117126 74307.179688 125.096764 55539.699219 125.132942 48849.71875 128.09761 78896.398438 128.107208 1716601.625 135.117172 221211.28125 137.131302 32983.058594 139.112 43421.121094 142.11145 61769.550781 142.114136 34352.519531 142.122772 1671328.0 149.13298 122776.226562 156.138382 1055644.25 163.148315 71872.101562 165.164154 40002.96875 170.153976 716885.6875 177.163834 52532.339844 184.169678 543519.6875 198.185303 485424.1875 212.200592 341575.96875 218.082916 38172.941406 226.216171 359315.46875 240.231644 350958.21875 247.242599 218431.28125 254.247925 328784.34375 265.252716 80671.117188 268.263489 207553.140625 268.299866 131335.65625 282.278809 70835.390625 310.235046 324565.875 310.310242 51843860.0 310.385712 308492.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390194 PEPMASS=350.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_12-hydroxy-stearic-acid (known isomers: 0; isobaric peaks: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H41NO2/c1-4-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21(2)3/h19,22H,4-18H2,1-3H3 INCHIAUX=YKHUKBGGPMNXPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390194 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390194 SCANS=34408 50.025021 1555.5 57.070789 14617.349609 65.460823 2086.580078 65.4711 1793.73999 71.08625 18307.310547 75.593384 1792.5 81.07058 2280.889893 85.101822 11767.55957 87.575058 2742.47998 87.583191 1817.76001 89.060371 35732.890625 92.551857 12665.549805 99.11718 4128.459961 107.070541 2702.969971 123.091728 5163.560059 124.095177 2694.820068 133.086136 9762.790039 151.096588 51093.441406 178.500504 2092.629883 180.274109 2543.300049 266.800659 1993.689941 275.849731 2624.600098 304.26062 40219.980469 333.299957 5983.009766 350.212585 6911.169922 350.302795 873663.25 351.501709 2165.590088 END IONS BEGIN IONS TITLE=CCMSLIB00017390195 PEPMASS=242.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_tridecanoic-acid (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C15H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(17)16(2)3/h4-14H2,1-3H3 INCHIAUX=ZQNAEHHJUKGDDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390195 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390195 SCANS=34409 55.055161 48998.121094 57.070831 643776.6875 60.560699 148976.703125 67.055023 71138.820312 69.07074 49843.390625 71.086403 328871.34375 72.045212 593086.25 73.053589 51190.179688 76.881332 32335.080078 81.070328 93337.21875 83.086311 37276.398438 85.101952 166712.5625 87.068748 51167.261719 92.547318 110735.929688 92.553879 128155.132812 95.086243 168221.8125 95.840263 33494.128906 97.101921 46702.148438 98.49308 31128.189453 100.076828 99547.203125 102.09182 806809.0 102.098549 39723.199219 109.101433 69902.382812 111.398422 34310.03125 114.091629 94065.820312 116.107292 1517897.5 128.106659 59531.390625 130.122742 713723.5625 144.138306 141625.09375 158.153793 64071.039062 200.200699 35208.390625 242.152451 63608.089844 242.181503 164458.328125 242.196121 430375.90625 242.20665 356894.5 242.247726 64601768.0 242.288422 278756.8125 242.299377 460240.90625 242.314011 145736.15625 242.328552 87617.796875 242.357895 67037.359375 END IONS BEGIN IONS TITLE=CCMSLIB00017390196 PEPMASS=306.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_linolenic-acid (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)3/h5-6,8-9,11-12H,4,7,10,13-19H2,1-3H3/b6-5+,9-8+,12-11+ INCHIAUX=DQAIGRYBLTXLNA-XSHSMGBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390196 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390196 SCANS=34410 55.018669 5764.910156 55.05526 68989.726562 56.939671 5833.819824 57.070839 9769.55957 61.870682 6159.959961 65.039574 8964.929688 67.055107 430519.84375 67.05883 11419.030273 69.070717 89606.703125 72.045227 1109232.625 79.055 89046.523438 81.06691 8177.870117 81.07061 539551.25 83.049423 9447.290039 83.086128 41452.449219 84.081261 7149.529785 87.068352 11145.620117 88.07634 18017.580078 91.054932 42472.910156 92.550781 52432.859375 93.070557 136206.28125 95.049744 11662.469727 95.0812 10749.780273 95.086113 585685.75 97.065353 18252.080078 97.101929 19904.310547 98.938553 7055.669922 100.076241 83284.648438 105.070587 42334.96875 107.08593 105449.59375 107.904007 7125.299805 109.065277 14052.299805 109.101601 347466.875 111.116982 8269.589844 114.091766 263755.15625 117.070572 11431.360352 119.085983 42499.800781 119.698753 6889.350098 120.040588 7280.220215 121.101471 109571.726562 123.116997 155851.546875 128.107224 254475.703125 131.085907 31029.919922 133.063507 7478.390137 133.101578 33722.480469 135.116989 96215.617188 137.132584 64881.308594 140.107315 29806.220703 142.122772 207896.078125 145.101364 29894.679688 147.117249 33094.53125 149.095825 19820.779297 149.132355 62549.371094 151.14827 16860.210938 153.128159 8831.740234 154.122574 49599.421875 156.13829 170252.359375 159.117004 33164.710938 161.132553 22597.070312 163.112167 10388.120117 163.148453 34958.230469 165.164124 9524.820312 168.138092 70647.59375 170.153809 151954.671875 173.132675 33717.648438 175.149353 9477.419922 177.126205 11945.009766 177.163864 42474.539062 182.154068 73917.59375 184.169739 148688.140625 187.148468 17585.119141 196.169373 64099.25 198.185272 97379.25 208.169098 15228.849609 210.185059 63719.410156 212.201035 83830.632812 219.210922 30568.230469 222.185379 17136.400391 224.200333 62962.089844 226.216156 37791.429688 233.226822 13093.070312 236.200653 24303.160156 238.216995 23147.759766 240.232437 22654.359375 243.210831 40437.820312 250.216965 11961.129883 261.221924 66957.921875 264.231964 7914.379883 306.278961 271778.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017390197 PEPMASS=326.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_nonadecanoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C21H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2)3/h4-20H2,1-3H3 INCHIAUX=USCQWGOHKQUQAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390197 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390197 SCANS=34411 56.436131 1652.040039 57.070599 7494.839844 63.389881 1357.199951 67.054993 1865.02002 69.070328 2971.75 71.086143 5632.569824 72.045242 8436.269531 78.654053 1424.969971 81.070457 3745.23999 85.101738 3949.659912 88.076172 2520.070068 88.112633 13694.25 92.551338 12905.910156 93.070053 2945.830078 95.086029 4702.060059 100.076591 2641.179932 102.086067 1878.089966 102.091858 15891.669922 105.882919 1922.27002 109.101562 2664.290039 114.032204 1720.079956 116.099663 2357.439941 116.107224 30749.109375 116.972214 3091.300049 121.101646 1627.530029 129.102493 8024.600098 130.122757 18312.820312 138.12738 3426.139893 140.529419 2108.870117 140.540253 1784.599976 144.138397 7241.390137 152.168427 1635.459961 153.010147 3022.350098 158.153763 1791.949951 172.166885 1532.719971 180.174744 2173.100098 210.069046 2897.070068 210.184967 5878.660156 233.899338 2729.48999 235.48732 1951.869995 238.253082 7444.620117 255.123962 2408.48999 255.241791 2452.889893 256.263062 3304.310059 261.894409 7442.680176 266.284424 22398.460938 284.229523 4312.450195 284.294647 606899.4375 284.908478 2243.699951 285.297852 8022.220215 308.292969 2152.76001 325.320679 2490.139893 326.111664 5071.540039 326.208832 3241.639893 326.261475 8193.820312 326.277435 6807.720215 326.341522 1156044.5 326.405701 5555.140137 326.421967 8146.209961 END IONS BEGIN IONS TITLE=CCMSLIB00017390198 PEPMASS=326.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_ricinoleic-acid (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N(C)C INCHI=InChI=1S/C20H39NO2/c1-4-5-6-13-16-19(22)17-14-11-9-7-8-10-12-15-18-20(23)21(2)3/h11,14,19,22H,4-10,12-13,15-18H2,1-3H3/b14-11-/t19-/m1/s1 INCHIAUX=BKJHWAWYJHTUJU-KWRJMZDGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390198 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390198 SCANS=34412 52.705448 3125.909912 55.055222 115958.140625 55.057541 3133.040039 57.070911 19894.859375 58.381199 3504.709961 60.526791 3519.280029 67.055122 66244.65625 69.070717 154481.921875 70.881416 3168.870117 71.086357 10236.80957 72.036888 5919.149902 72.045227 999884.375 75.080406 3676.72998 75.56517 3673.689941 77.072693 8858.099609 79.055077 19011.939453 81.070641 145391.421875 81.075462 8254.660156 83.049858 7654.339844 83.0812 7746.580078 83.086227 124626.296875 87.069038 5210.950195 87.538132 3734.459961 88.076469 13912.900391 91.054848 22013.919922 92.547592 7819.359863 92.553497 8615.900391 93.070503 25317.490234 95.049957 5492.959961 95.086113 173470.296875 97.065399 15616.349609 97.101723 79285.976562 100.076317 48754.230469 105.070343 23443.910156 107.086037 33466.050781 109.065369 5270.370117 109.101593 144770.0625 111.080841 15014.629883 111.117393 23468.960938 114.085838 6496.790039 114.091751 292777.78125 114.099983 9211.549805 119.085747 36638.449219 121.101578 29315.279297 123.080856 8900.370117 123.117149 73319.132812 125.096611 6010.930176 127.112122 4384.129883 128.107208 271440.46875 133.101593 39479.238281 135.117035 26280.119141 137.096436 11782.349609 137.132568 27078.699219 140.106842 30608.910156 141.128036 4583.799805 142.122787 217327.78125 142.134262 4740.850098 147.117065 36814.488281 149.132568 17767.160156 151.112289 14621.790039 151.14801 12242.780273 154.122894 53315.511719 156.138428 173245.53125 161.132736 26648.140625 163.148392 14109.610352 165.12767 7363.470215 165.164307 21046.589844 168.138184 59848.539062 170.153976 124695.226562 175.148514 19134.369141 177.162003 4931.919922 179.179474 28791.349609 182.153946 63375.949219 184.169632 97252.523438 189.1642 12796.360352 196.169601 55588.859375 198.185318 61835.210938 199.329147 4781.790039 203.180786 4623.0 210.184921 53376.359375 212.200882 85863.96875 219.211014 12261.639648 221.226364 32390.050781 224.201309 36992.339844 226.216446 67573.65625 238.215469 32065.380859 240.232681 38316.238281 244.843185 4780.819824 245.226654 70089.382812 252.232132 26357.900391 254.250732 4940.930176 263.237091 28684.179688 266.247345 9908.019531 266.283691 11804.299805 308.220795 23581.869141 308.294678 3419785.75 308.352631 13791.790039 308.368469 22279.880859 326.341309 16634.390625 326.377441 8399.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390199 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390199 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390199 SCANS=34413 58.066109 954.76001 60.036911 920.880005 60.08144 3020.350098 76.966797 904.359985 82.065567 2421.669922 84.081291 19261.519531 84.748222 1015.969971 85.028908 7082.930176 88.076187 2159.899902 92.548119 1244.959961 92.553131 1705.839966 99.044418 6872.830078 102.091423 4495.970215 103.039253 10672.25 112.075981 6934.72998 117.054802 24453.910156 130.085983 2631.179932 133.171814 1093.689941 138.992462 1462.209961 139.323547 1104.449951 144.101791 21078.810547 144.112488 1928.089966 162.092316 1880.859985 162.11235 92866.9375 162.126999 5517.649902 END IONS BEGIN IONS TITLE=CCMSLIB00017390200 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hyodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-29(37)38-21(16-28(35)36)18-32(4,5)6)23-8-9-24-22-17-27(34)26-15-20(33)11-13-31(26,3)25(22)12-14-30(23,24)2/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21?,22+,23-,24+,25+,26+,27+,30-,31-/m1/s1 INCHIAUX=FAZCKVSTACIECA-UAJQCZHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390200 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390200 SCANS=34414 56.05035 5143.049805 57.034168 9857.620117 58.0662 12503.290039 59.595959 14102.870117 59.599201 114913.703125 60.081619 163208.84375 60.891972 3384.439941 63.173618 3785.590088 67.054817 15540.459961 69.070442 8117.850098 79.054779 11435.259766 81.070473 57303.308594 83.085953 15060.120117 85.024277 8430.280273 85.028992 114472.953125 85.065277 10380.790039 91.054619 16041.400391 92.54744 9970.469727 92.553726 15206.709961 93.070358 44177.980469 95.085823 57322.660156 97.028732 12361.379883 99.044403 12472.929688 101.060089 6846.870117 102.055153 23418.029297 102.091637 147265.8125 103.039291 431455.28125 105.070099 47856.929688 107.085777 57372.238281 109.028633 29039.980469 109.1017 41911.671875 113.800163 4808.339844 115.086693 58415.550781 116.070587 16976.160156 116.090157 15560.759766 117.774857 5034.740234 118.82888 4296.209961 119.085716 55442.378906 121.101257 60118.410156 123.080353 7725.649902 123.116707 17332.910156 125.09623 5034.709961 127.075394 8034.529785 129.070389 4582.580078 129.102081 5623.859863 131.08522 13438.910156 133.100967 61858.308594 135.116699 118872.703125 140.914795 4438.209961 144.101562 4947.919922 145.100861 32091.490234 147.116592 76400.046875 149.096115 6648.430176 149.132507 62145.621094 151.112457 4613.029785 153.091385 7048.649902 157.101151 10083.459961 159.116486 50202.070312 160.119354 5397.370117 161.096588 4762.740234 161.132202 147548.859375 162.076401 6994.709961 162.112244 2548825.25 162.134109 15626.120117 162.140564 14823.25 163.111542 14390.299805 163.147507 30309.710938 167.107147 7818.859863 169.100998 5160.640137 171.11644 10009.349609 172.121475 4169.709961 173.132401 19564.089844 175.111877 10934.80957 175.147919 43767.398438 177.126968 26222.609375 177.163757 6349.819824 177.461456 4628.140137 181.122711 12335.129883 183.117264 7796.680176 185.132034 14404.360352 187.147705 13114.219727 189.127121 8190.959961 189.163635 18442.060547 193.122498 18485.640625 195.137802 34512.949219 197.131714 5576.459961 199.147552 10789.0 199.921753 4610.569824 201.163513 44259.699219 203.143478 8926.950195 203.179291 18740.009766 205.1586 5462.290039 207.137894 16472.849609 209.151855 8556.139648 211.148422 11281.19043 213.163406 12471.110352 215.178619 32722.089844 216.183167 4455.390137 217.157593 6031.259766 217.195038 14224.629883 221.15361 18490.869141 225.163971 8314.419922 229.158203 5362.47998 229.194489 8132.959961 231.11026 4173.740234 235.168976 13909.070312 239.180405 7970.27002 243.175186 5310.930176 243.210114 18334.990234 247.169327 18361.449219 257.190186 6356.109863 257.2258 9747.219727 261.185303 8301.139648 265.526825 4502.910156 275.19986 19399.900391 301.214386 4592.220215 321.257904 20276.720703 322.259796 10687.759766 339.26828 27424.189453 340.270538 14818.969727 357.277832 132665.109375 431.86911 4881.490234 536.225098 11353.55957 536.393433 2173107.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390201 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hyodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-29(37)38-21(16-28(35)36)18-32(4,5)6)23-8-9-24-22-17-27(34)26-15-20(33)11-13-31(26,3)25(22)12-14-30(23,24)2/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21?,22+,23-,24+,25+,26+,27+,30-,31-/m1/s1 INCHIAUX=FAZCKVSTACIECA-UAJQCZHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390201 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390201 SCANS=34415 52.77837 10507.94043 53.833172 10161.070312 55.05508 22609.849609 57.034191 28196.070312 58.065899 13706.330078 59.596001 60320.140625 59.599331 431306.375 59.88842 10308.419922 60.078812 25832.0 60.081638 337034.34375 67.054993 59009.609375 69.070747 26898.640625 79.054916 85238.609375 81.070503 254507.390625 83.086143 58668.390625 84.081573 19752.779297 85.028999 2100672.0 85.065453 22287.099609 91.054611 90034.757812 92.550957 86745.023438 93.070351 222737.484375 95.085968 260909.328125 95.091423 22411.189453 97.101448 17901.730469 101.05999 72922.960938 103.039452 44603.601562 105.070259 212519.984375 107.085854 316327.25 109.064873 15575.759766 109.101402 209916.40625 117.070351 33698.210938 119.085716 240347.078125 121.101357 259262.140625 123.08168 13668.80957 123.116814 66366.617188 123.265038 11331.959961 129.078598 24580.179688 129.102524 40878.101562 131.08577 69450.6875 133.101151 326133.15625 134.096222 28542.419922 135.106064 19175.419922 135.109283 11368.740234 135.116776 728904.5625 137.096191 36403.589844 143.085663 31982.970703 144.101852 292754.75 144.112411 22746.769531 145.101151 163614.90625 147.116745 392347.875 149.132431 316406.9375 151.111649 20079.109375 157.049484 370336.9375 157.101135 42764.589844 159.116806 239122.53125 159.129135 18905.910156 161.120819 11364.080078 161.132324 909543.9375 163.111603 22886.439453 163.147964 179735.453125 169.1017 24641.919922 171.117615 18630.160156 173.132294 138356.40625 175.111801 38715.648438 175.147949 284271.59375 177.127274 107993.140625 177.163712 35126.421875 183.116623 24944.839844 185.080673 32021.919922 185.131851 65413.199219 187.147919 112889.960938 189.127731 19658.160156 189.163681 101681.546875 191.143356 29801.369141 195.137589 17625.310547 197.132248 35748.078125 199.148529 57153.851562 201.163559 288111.9375 203.143356 18967.179688 203.179138 29368.029297 211.148422 66165.328125 213.164062 44817.25 215.179321 147774.40625 217.194885 76630.3125 225.163895 34041.949219 227.180176 21305.119141 229.159103 37530.601562 229.195435 45787.089844 239.178513 66655.546875 241.19664 18569.009766 243.175171 27384.070312 243.211288 40847.878906 247.169739 14923.25 251.128967 14710.580078 251.17836 14047.330078 257.190643 22476.910156 265.143463 52831.5 277.144196 63078.589844 279.158661 111525.882812 291.157837 62844.75 293.176697 36999.550781 297.258423 28412.679688 305.175415 67253.617188 307.193237 13864.769531 317.174408 19519.929688 319.190002 60642.308594 321.256744 73388.226562 331.189423 100432.3125 333.203766 34328.25 339.266235 32473.900391 345.205902 49275.570312 347.220001 15327.759766 357.278534 36263.5 359.220825 109878.796875 373.236359 28510.669922 382.844757 16381.679688 385.235229 35263.410156 389.141418 12893.860352 441.299652 554445.5 458.506744 14697.219727 511.861877 13452.700195 536.226685 64400.789062 536.394104 8284304.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390202 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390202 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390202 SCANS=34416 60.081551 2215.870117 69.322327 865.97998 80.037277 882.690002 81.941406 1074.430054 82.065727 1098.969971 84.081306 11585.30957 85.028969 4318.0 92.551331 2164.659912 94.74501 1215.310059 99.044357 3303.439941 102.091667 3615.169922 103.039421 5996.609863 112.075943 2566.610107 117.054863 12413.589844 117.882393 1033.030029 130.086472 2408.26001 138.992508 1794.329956 144.101776 8928.990234 162.09169 1454.939941 162.098862 2201.149902 162.112457 55384.78125 162.127182 5644.359863 END IONS BEGIN IONS TITLE=CCMSLIB00017390203 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390203 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390203 SCANS=34417 57.034328 5279.819824 58.066292 3372.439941 59.074001 3009.669922 60.081612 88573.453125 61.719971 1060.060059 85.028976 81511.882812 87.28215 1103.459961 89.830643 1219.810059 92.549362 2329.169922 97.357826 1084.469971 102.091698 86906.179688 103.039307 275414.28125 108.346092 1437.880005 121.049873 3123.76001 144.06543 2340.77002 162.033707 1409.959961 162.053329 1442.709961 162.084656 8964.790039 162.112289 1303738.0 162.134094 3198.169922 162.140732 9349.5 171.601776 1347.619995 END IONS BEGIN IONS TITLE=CCMSLIB00017390206 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_anisic-acid (known isomers: 3; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C10H13NO2/c1-11(2)10(12)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3 INCHIAUX=OCGXPFSUJVHRHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390206 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390206 SCANS=34420 56.826561 1055.449951 56.965672 5190.779785 58.066051 7502.560059 72.045143 14259.75 75.268417 1395.099976 79.055054 3521.959961 86.060516 1752.170044 92.551643 4987.040039 94.04174 2297.090088 95.049721 5292.129883 97.991669 1581.939941 107.049553 657185.125 109.06517 22556.070312 116.002274 3363.959961 123.015388 3044.879883 123.024292 54204.210938 125.060226 3316.01001 125.493401 3408.929932 131.974884 2144.639893 133.782166 1559.540039 134.060181 2205.620117 135.044113 160261.53125 141.065842 6269.839844 146.003845 1547.72998 152.050598 2603.699951 152.081528 1766.199951 162.055038 2320.810059 180.068253 8997.969727 180.083633 53676.03125 180.101791 1449317.75 180.128052 7695.890137 180.134857 11311.240234 180.14447 3154.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390207 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)N(C)C)c1C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-10(9(8)2)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=KJFNIMLMIUNQSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390207 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390207 SCANS=34421 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390208 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)N(C)C)c1C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-10(9(8)2)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=KJFNIMLMIUNQSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390208 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390208 SCANS=34422 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390209 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)N(C)C)c1C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-10(9(8)2)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=KJFNIMLMIUNQSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390209 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390209 SCANS=34423 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390210 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)N(C)C)c1C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-10(9(8)2)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=KJFNIMLMIUNQSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390210 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390210 SCANS=34424 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390211 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_m-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-9-5-4-6-10(7-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=FVWUZRWNTYRPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390211 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390211 SCANS=34425 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390212 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_m-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-9-5-4-6-10(7-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=FVWUZRWNTYRPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390212 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390212 SCANS=34426 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390213 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_m-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-9-5-4-6-10(7-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=FVWUZRWNTYRPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390213 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390213 SCANS=34427 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390214 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_m-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-9-5-4-6-10(7-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=FVWUZRWNTYRPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390214 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390214 SCANS=34428 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390215 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-4-9-5-7-10(8-6-9)11(13)12(2)3/h5-8H,4H2,1-3H3 INCHIAUX=CXAPQNRCIDEHAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390215 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390215 SCANS=34429 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390216 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-4-9-5-7-10(8-6-9)11(13)12(2)3/h5-8H,4H2,1-3H3 INCHIAUX=CXAPQNRCIDEHAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390216 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390216 SCANS=34430 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390217 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-4-9-5-7-10(8-6-9)11(13)12(2)3/h5-8H,4H2,1-3H3 INCHIAUX=CXAPQNRCIDEHAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390217 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390217 SCANS=34431 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390218 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-4-9-5-7-10(8-6-9)11(13)12(2)3/h5-8H,4H2,1-3H3 INCHIAUX=CXAPQNRCIDEHAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390218 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390218 SCANS=34432 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390219 PEPMASS=156.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-cyclohexanecarboxylic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1CCCCC1 INCHI=InChI=1S/C9H17NO/c1-10(2)9(11)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3 INCHIAUX=JBCOYDRQCPJFHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390219 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390219 SCANS=34433 56.40873 985.150024 58.06588 2193.02002 68.050194 4064.659912 69.034309 18534.919922 71.04985 1208.280029 71.852821 1018.469971 72.039253 1473.469971 72.045197 101827.382812 72.048767 1182.540039 77.042473 1060.160034 79.372551 1251.98999 79.893677 1012.679993 86.097092 37325.929688 88.107483 1541.560059 88.112732 33727.328125 90.055557 1271.869995 92.550987 2545.050049 93.037216 1347.709961 96.081558 5903.669922 100.855766 1078.47998 105.073372 4240.77002 112.966789 974.619995 113.426804 1183.569946 114.08342 2822.870117 114.091698 107558.34375 114.099998 2802.610107 128.143768 7594.950195 133.103775 1579.630005 156.044632 2357.040039 156.138351 313589.34375 171.738953 1271.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390220 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-8(10(13)12(2)3)5-4-6-9(7)11/h4-6H,1-3H3 INCHIAUX=OMUXJGSJEHPXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390220 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390220 SCANS=34434 57.958019 933.090027 72.045227 12361.730469 76.44577 1008.169983 92.551872 2051.129883 97.045517 1433.719971 125.015732 7307.209961 126.955338 1430.560059 126.983131 1231.219971 127.436234 1331.699951 143.025452 1621.180054 144.966003 2491.610107 151.960678 1156.680054 153.000198 718.299988 153.010178 47562.050781 153.021957 1419.76001 153.024918 2031.530029 153.034698 73521.132812 153.047592 1884.5 156.966522 1276.060059 157.328934 1121.959961 174.986191 1433.089966 198.054352 2216.709961 198.068329 98826.351562 198.092499 21235.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017390221 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-8(10(13)12(2)3)5-4-6-9(7)11/h4-6H,1-3H3 INCHIAUX=OMUXJGSJEHPXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390221 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390221 SCANS=34435 60.90818 1121.359985 72.045197 109375.820312 72.048401 1464.140015 84.389107 1326.76001 88.707191 1125.01001 92.330139 1242.77002 92.550888 7209.870117 125.015457 30820.640625 135.054581 1762.189941 141.010025 4834.72998 143.025894 4255.399902 144.158646 1542.589966 144.965927 2549.629883 153.010208 250308.328125 153.020782 11766.919922 153.033478 23933.369141 187.038788 1244.060059 198.068039 476815.25 198.087616 7733.810059 198.094864 5908.109863 198.106567 2678.189941 END IONS BEGIN IONS TITLE=CCMSLIB00017390222 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-8(10(13)12(2)3)5-4-6-9(7)11/h4-6H,1-3H3 INCHIAUX=OMUXJGSJEHPXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390222 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390222 SCANS=34436 51.64323 993.690002 53.587341 781.400024 56.438351 1244.75 66.086288 1049.01001 69.274918 1235.599976 72.045189 40909.25 78.245529 1031.420044 90.055321 1430.290039 92.550293 5997.850098 101.272392 1183.890015 125.01535 20390.910156 125.060013 1364.920044 127.031036 4657.049805 134.096252 1634.52002 139.111115 1533.939941 141.010666 1376.849976 143.025864 1640.51001 144.9664 1475.22998 152.025864 3676.149902 153.010208 145443.25 153.020981 7353.080078 153.034103 27732.070312 174.985672 1287.160034 198.068024 310030.875 198.089493 6155.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390223 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-9-4-6-10(7-5-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=BUPWIEJFVYWBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390223 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390223 SCANS=34437 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390224 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-9-4-6-10(7-5-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=BUPWIEJFVYWBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390224 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390224 SCANS=34438 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390225 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-9-4-6-10(7-5-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=BUPWIEJFVYWBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390225 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390225 SCANS=34439 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390226 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-tolyacetic-acid (known isomers: 7; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)N(C)C)cc1 INCHI=InChI=1S/C11H15NO/c1-9-4-6-10(7-5-9)8-11(13)12(2)3/h4-7H,8H2,1-3H3 INCHIAUX=BUPWIEJFVYWBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390226 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390226 SCANS=34440 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390227 PEPMASS=226.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C15H15NO/c1-16(2)15(17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=QNBIPRKUOSLWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390227 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390227 SCANS=34441 59.537418 1154.329956 64.252007 1132.130005 72.04525 15240.110352 84.960373 21030.859375 86.492073 1116.920044 92.547653 6284.680176 92.554367 5008.75 101.240913 1562.339966 102.970947 7177.930176 106.363564 1364.829956 114.956497 3065.169922 115.964157 2294.969971 116.002312 2521.090088 116.97216 10156.349609 117.97998 9729.929688 120.980957 3396.120117 124.019852 2299.649902 132.967087 3992.560059 134.012589 4954.830078 139.988495 1614.660034 143.996704 4915.149902 152.062164 8179.759766 153.069962 30679.529297 155.074112 2499.100098 155.085632 28319.869141 161.96962 16916.210938 162.007385 33022.589844 171.08075 3515.870117 179.98053 3563.0 180.0177 8412.910156 180.080307 2076.189941 181.047897 2083.469971 181.064514 155176.890625 181.133865 4772.759766 185.023651 1617.699951 195.112717 5231.930176 226.122528 190235.46875 226.191711 1930.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390228 PEPMASS=226.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C15H15NO/c1-16(2)15(17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=QNBIPRKUOSLWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390228 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390228 SCANS=34442 56.5299 3508.679932 56.532421 1407.949951 72.045227 276121.96875 72.048363 5060.680176 77.03997 2149.719971 84.960426 27532.539062 91.369392 1642.609985 92.548019 1959.189941 92.553032 2398.23999 98.601822 1687.75 102.970909 6289.609863 104.622009 1428.219971 114.956581 3207.330078 115.96447 2463.590088 116.002068 1772.599976 116.97229 12998.240234 117.980087 16269.410156 120.981049 6054.859863 126.038589 1654.599976 132.966812 5893.609863 133.975388 1993.550049 134.012085 3549.070068 139.988174 2258.120117 140.995529 4957.049805 143.958847 1576.920044 143.996628 7772.040039 151.055176 2457.429932 152.0495 3474.449951 152.062012 82693.5625 153.069946 272680.625 161.969498 19928.609375 162.007385 39308.628906 169.064713 5433.27002 171.080505 27381.589844 179.060806 1931.189941 179.979889 5298.77002 180.017548 8861.69043 181.064651 1533390.5 181.09816 12034.969727 181.13472 2441.139893 182.254761 2394.0 184.985519 2241.360107 185.023605 3878.800049 195.114304 2911.97998 226.076187 7101.629883 226.122574 1152766.0 226.139496 22003.009766 226.1577 8302.150391 226.168854 10188.94043 END IONS BEGIN IONS TITLE=CCMSLIB00017390229 PEPMASS=226.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C15H15NO/c1-16(2)15(17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,1-2H3 INCHIAUX=QNBIPRKUOSLWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390229 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390229 SCANS=34443 53.347729 1285.790039 53.41555 1216.910034 66.627533 1325.72998 72.045212 73274.640625 78.027397 1557.579956 84.960327 21748.490234 87.831017 1337.48999 92.551842 8151.740234 97.24411 1366.22998 102.970657 7386.959961 114.956741 2720.870117 115.964523 1957.280029 116.972313 14103.679688 117.980011 13991.049805 120.980888 5099.939941 125.985992 1452.380005 132.966461 4434.410156 133.974457 2192.51001 134.01239 4496.52002 139.676422 1407.73999 139.988251 3355.649902 140.995392 3330.810059 143.996658 8303.830078 150.977737 2135.469971 152.062027 31653.619141 153.069885 125891.117188 153.07991 1213.75 155.07251 3402.860107 155.085526 91157.40625 155.09552 1211.890015 155.098969 2267.550049 161.969376 14913.299805 162.007339 38245.371094 162.127411 1595.719971 162.353226 1368.810059 171.080246 11924.860352 179.98082 3979.75 180.017685 9159.94043 180.080612 5738.060059 181.002563 1547.97998 181.064575 637267.625 181.097778 5401.160156 181.133774 1751.949951 184.985626 3560.110107 185.023468 3177.810059 195.113312 5579.540039 211.329147 1445.640015 226.076385 4735.939941 226.122513 646428.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017390230 PEPMASS=234.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-(4-isobutylphenyl)propionic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(C)C)cc1 INCHI=InChI=1S/C15H23NO/c1-11(2)10-13-6-8-14(9-7-13)12(3)15(17)16(4)5/h6-9,11-12H,10H2,1-5H3 INCHIAUX=XNPKARSARMGDQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390230 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390230 SCANS=34444 53.721439 1083.670044 57.070648 1520.119995 59.580959 1005.22998 66.879044 1236.630005 74.236969 1157.709961 85.829987 1204.099976 92.548714 2229.780029 105.07019 4529.02002 119.085793 6129.689941 134.867325 1405.930054 161.132568 42639.761719 178.122711 3918.22998 208.331512 1081.540039 209.726776 1250.680054 212.679092 1089.319946 213.439407 1060.72998 234.185272 41194.859375 234.209015 1655.550049 248.320938 1370.380005 END IONS BEGIN IONS TITLE=CCMSLIB00017390231 PEPMASS=234.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-(4-isobutylphenyl)propionic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(C)C)cc1 INCHI=InChI=1S/C15H23NO/c1-11(2)10-13-6-8-14(9-7-13)12(3)15(17)16(4)5/h6-9,11-12H,10H2,1-5H3 INCHIAUX=XNPKARSARMGDQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390231 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390231 SCANS=34445 51.02425 6166.810059 51.070549 5698.410156 57.07082 165557.09375 58.545589 12771.009766 63.152222 6114.330078 72.045357 23882.179688 72.081589 96510.148438 77.03981 6797.759766 79.055206 16604.359375 91.054871 103521.992188 92.551582 20324.980469 100.075829 15465.400391 105.070343 787275.0625 105.075722 19517.960938 107.086029 24057.279297 115.055367 6919.339844 117.070107 44609.941406 118.07795 30214.359375 119.085831 951664.25 131.049698 7169.370117 131.073807 9991.30957 132.080994 15447.320312 133.064987 26873.140625 133.101547 36690.730469 144.081009 13499.349609 150.092224 8496.549805 159.104477 27278.390625 160.11235 45134.699219 161.079956 10056.299805 161.097 20438.119141 161.104462 44232.101562 161.132523 7352498.0 161.15448 28464.529297 161.160553 51856.460938 176.108444 15709.240234 178.122604 611634.0 191.130798 12748.879883 192.11528 12647.950195 216.175629 19863.390625 218.716492 6874.589844 219.162079 7999.100098 234.093842 13240.070312 234.136002 57179.53125 234.145889 25333.519531 234.185165 7674112.0 234.233734 55180.199219 END IONS BEGIN IONS TITLE=CCMSLIB00017390232 PEPMASS=244.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2-fluoro(1,1-biphenyl)4-carboxylic-acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C15H14FNO/c1-17(2)15(18)12-8-9-13(14(16)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=YSJHGWPIXASIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390232 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390232 SCANS=34446 52.44017 1029.390015 63.614029 1094.660034 67.0709 1118.189941 67.260452 1052.410034 72.045212 19428.339844 92.54998 2961.27002 103.299339 1268.209961 153.070267 7641.27002 168.13765 1447.280029 169.08609 1699.27002 170.052795 6596.569824 170.96257 11774.990234 171.060364 31775.039062 173.076508 5507.850098 189.070694 2625.389893 199.036011 2195.459961 199.055115 123109.773438 231.748428 1235.310059 244.015335 19894.25 244.112701 152293.171875 END IONS BEGIN IONS TITLE=CCMSLIB00017390233 PEPMASS=244.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2-fluoro(1,1-biphenyl)4-carboxylic-acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C15H14FNO/c1-17(2)15(18)12-8-9-13(14(16)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=YSJHGWPIXASIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390233 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390233 SCANS=34447 50.340801 884.090027 59.018471 1044.910034 59.364441 1188.050049 72.045189 30195.099609 92.552101 7586.959961 107.085709 1382.98999 156.535309 1476.390015 169.085876 2966.860107 170.052994 9664.719727 171.060318 42607.941406 178.078293 1735.089966 179.085663 4704.069824 184.068161 1681.25 189.070694 3168.800049 199.05513 163472.59375 199.091827 21615.349609 209.154236 2447.860107 226.179138 1482.839966 244.076538 2179.280029 244.083282 1382.079956 244.112976 138899.140625 END IONS BEGIN IONS TITLE=CCMSLIB00017390234 PEPMASS=244.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2-fluoro(1,1-biphenyl)4-carboxylic-acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C15H14FNO/c1-17(2)15(18)12-8-9-13(14(16)10-12)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=YSJHGWPIXASIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390234 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390234 SCANS=34448 53.587299 1488.52002 68.366302 1232.52002 68.889763 1279.51001 69.93824 1551.170044 70.065826 16343.740234 71.049347 1254.140015 72.041138 2478.959961 72.045219 60944.339844 72.04882 1215.109985 73.243446 1450.23999 82.065742 6310.209961 82.953529 1304.939941 83.073227 1318.640015 84.081543 3444.709961 85.065483 1686.26001 87.817146 1467.72998 90.055748 1442.869995 92.549919 3110.159912 96.081444 1903.670044 96.774757 1396.97998 98.097054 2588.389893 107.9673 1740.329956 110.060349 5579.850098 112.076088 2402.379883 116.221481 1528.030029 123.080467 1731.599976 128.070786 12229.75 142.086334 341919.21875 142.10936 2219.179932 144.101746 1583.640015 152.062286 2189.800049 153.069778 25924.529297 156.29068 1592.619995 169.063995 3026.129883 169.086151 2662.370117 170.052689 23818.669922 170.080887 4166.47998 170.961594 1708.52002 171.038864 1967.949951 171.060471 115173.632812 173.076019 23459.880859 174.075882 5896.890137 179.059952 1915.5 188.091782 448030.78125 189.071198 8467.879883 191.14238 1689.790039 198.070877 8046.390137 199.055145 460551.65625 209.153381 2664.370117 244.113129 562209.25 246.903656 1615.439941 END IONS BEGIN IONS TITLE=CCMSLIB00017390236 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_3,5-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-9(2)7-10(6-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=FKHDPPCXVFHOMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390236 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390236 SCANS=34450 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390237 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_3,5-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-9(2)7-10(6-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=FKHDPPCXVFHOMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390237 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390237 SCANS=34451 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390238 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_3,5-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-9(2)7-10(6-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=FKHDPPCXVFHOMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390238 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390238 SCANS=34452 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390239 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_3,5-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-9(2)7-10(6-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=FKHDPPCXVFHOMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390239 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390239 SCANS=34453 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390240 PEPMASS=164.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_p-toluic-acid (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)N(C)C)cc1 INCHI=InChI=1S/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3 INCHIAUX=ULKWBVNMJZUEBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390240 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390240 SCANS=34454 57.209229 1935.849976 58.368172 2080.699951 59.280651 1983.130005 65.039703 7347.899902 65.477913 2216.659912 66.614868 2037.099976 67.93264 2423.399902 72.045197 411548.78125 73.186577 2236.879883 82.77449 2118.76001 89.705963 2086.76001 91.054764 69074.382812 91.060097 4967.240234 92.548286 10581.830078 93.070572 12872.480469 100.024673 7313.649902 105.070358 6576.220215 109.065193 70498.046875 118.035263 7298.180176 118.065086 2911.070068 119.031601 14881.80957 119.049469 2229338.25 119.05954 68583.109375 119.067436 13712.650391 119.072548 5471.290039 140.563797 2742.389893 141.051605 2558.050049 164.078186 13858.299805 164.084824 4419.850098 164.10704 1883179.125 164.135315 14125.980469 164.143723 5261.850098 164.159164 3525.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390241 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-5-4-6-8(11)9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=XMYPAAQOBLWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390241 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390241 SCANS=34455 57.958019 933.090027 72.045227 12361.730469 76.44577 1008.169983 92.551872 2051.129883 97.045517 1433.719971 125.015732 7307.209961 126.955338 1430.560059 126.983131 1231.219971 127.436234 1331.699951 143.025452 1621.180054 144.966003 2491.610107 151.960678 1156.680054 153.000198 718.299988 153.010178 47562.050781 153.021957 1419.76001 153.024918 2031.530029 153.034698 73521.132812 153.047592 1884.5 156.966522 1276.060059 157.328934 1121.959961 174.986191 1433.089966 198.054352 2216.709961 198.068329 98826.351562 198.092499 21235.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017390242 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-5-4-6-8(11)9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=XMYPAAQOBLWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390242 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390242 SCANS=34456 60.90818 1121.359985 72.045197 109375.820312 72.048401 1464.140015 84.389107 1326.76001 88.707191 1125.01001 92.330139 1242.77002 92.550888 7209.870117 125.015457 30820.640625 135.054581 1762.189941 141.010025 4834.72998 143.025894 4255.399902 144.158646 1542.589966 144.965927 2549.629883 153.010208 250308.328125 153.020782 11766.919922 153.033478 23933.369141 187.038788 1244.060059 198.068039 476815.25 198.087616 7733.810059 198.094864 5908.109863 198.106567 2678.189941 END IONS BEGIN IONS TITLE=CCMSLIB00017390243 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-5-4-6-8(11)9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=XMYPAAQOBLWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390243 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390243 SCANS=34457 51.64323 993.690002 53.587341 781.400024 56.438351 1244.75 66.086288 1049.01001 69.274918 1235.599976 72.045189 40909.25 78.245529 1031.420044 90.055321 1430.290039 92.550293 5997.850098 101.272392 1183.890015 125.01535 20390.910156 125.060013 1364.920044 127.031036 4657.049805 134.096252 1634.52002 139.111115 1533.939941 141.010666 1376.849976 143.025864 1640.51001 144.9664 1475.22998 152.025864 3676.149902 153.010208 145443.25 153.020981 7353.080078 153.034103 27732.070312 174.985672 1287.160034 198.068024 310030.875 198.089493 6155.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390244 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-4-5-8(11)6-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=BHYRKYDXIGUVOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390244 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390244 SCANS=34458 57.958019 933.090027 72.045227 12361.730469 76.44577 1008.169983 92.551872 2051.129883 97.045517 1433.719971 125.015732 7307.209961 126.955338 1430.560059 126.983131 1231.219971 127.436234 1331.699951 143.025452 1621.180054 144.966003 2491.610107 151.960678 1156.680054 153.000198 718.299988 153.010178 47562.050781 153.021957 1419.76001 153.024918 2031.530029 153.034698 73521.132812 153.047592 1884.5 156.966522 1276.060059 157.328934 1121.959961 174.986191 1433.089966 198.054352 2216.709961 198.068329 98826.351562 198.092499 21235.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017390245 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-4-5-8(11)6-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=BHYRKYDXIGUVOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390245 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390245 SCANS=34459 60.90818 1121.359985 72.045197 109375.820312 72.048401 1464.140015 84.389107 1326.76001 88.707191 1125.01001 92.330139 1242.77002 92.550888 7209.870117 125.015457 30820.640625 135.054581 1762.189941 141.010025 4834.72998 143.025894 4255.399902 144.158646 1542.589966 144.965927 2549.629883 153.010208 250308.328125 153.020782 11766.919922 153.033478 23933.369141 187.038788 1244.060059 198.068039 476815.25 198.087616 7733.810059 198.094864 5908.109863 198.106567 2678.189941 END IONS BEGIN IONS TITLE=CCMSLIB00017390246 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-4-5-8(11)6-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=BHYRKYDXIGUVOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390246 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390246 SCANS=34460 51.64323 993.690002 53.587341 781.400024 56.438351 1244.75 66.086288 1049.01001 69.274918 1235.599976 72.045189 40909.25 78.245529 1031.420044 90.055321 1430.290039 92.550293 5997.850098 101.272392 1183.890015 125.01535 20390.910156 125.060013 1364.920044 127.031036 4657.049805 134.096252 1634.52002 139.111115 1533.939941 141.010666 1376.849976 143.025864 1640.51001 144.9664 1475.22998 152.025864 3676.149902 153.010208 145443.25 153.020981 7353.080078 153.034103 27732.070312 174.985672 1287.160034 198.068024 310030.875 198.089493 6155.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390247 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-6-8(11)4-5-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=AFCMZYNJUZBUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390247 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390247 SCANS=34461 57.958019 933.090027 72.045227 12361.730469 76.44577 1008.169983 92.551872 2051.129883 97.045517 1433.719971 125.015732 7307.209961 126.955338 1430.560059 126.983131 1231.219971 127.436234 1331.699951 143.025452 1621.180054 144.966003 2491.610107 151.960678 1156.680054 153.000198 718.299988 153.010178 47562.050781 153.021957 1419.76001 153.024918 2031.530029 153.034698 73521.132812 153.047592 1884.5 156.966522 1276.060059 157.328934 1121.959961 174.986191 1433.089966 198.054352 2216.709961 198.068329 98826.351562 198.092499 21235.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017390248 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-6-8(11)4-5-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=AFCMZYNJUZBUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390248 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390248 SCANS=34462 60.90818 1121.359985 72.045197 109375.820312 72.048401 1464.140015 84.389107 1326.76001 88.707191 1125.01001 92.330139 1242.77002 92.550888 7209.870117 125.015457 30820.640625 135.054581 1762.189941 141.010025 4834.72998 143.025894 4255.399902 144.158646 1542.589966 144.965927 2549.629883 153.010208 250308.328125 153.020782 11766.919922 153.033478 23933.369141 187.038788 1244.060059 198.068039 476815.25 198.087616 7733.810059 198.094864 5908.109863 198.106567 2678.189941 END IONS BEGIN IONS TITLE=CCMSLIB00017390249 PEPMASS=198.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)N(C)C INCHI=InChI=1S/C10H12ClNO/c1-7-6-8(11)4-5-9(7)10(13)12(2)3/h4-6H,1-3H3 INCHIAUX=AFCMZYNJUZBUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390249 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390249 SCANS=34463 51.64323 993.690002 53.587341 781.400024 56.438351 1244.75 66.086288 1049.01001 69.274918 1235.599976 72.045189 40909.25 78.245529 1031.420044 90.055321 1430.290039 92.550293 5997.850098 101.272392 1183.890015 125.01535 20390.910156 125.060013 1364.920044 127.031036 4657.049805 134.096252 1634.52002 139.111115 1533.939941 141.010666 1376.849976 143.025864 1640.51001 144.9664 1475.22998 152.025864 3676.149902 153.010208 145443.25 153.020981 7353.080078 153.034103 27732.070312 174.985672 1287.160034 198.068024 310030.875 198.089493 6155.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390250 PEPMASS=222.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)N(C)C)ccc1O INCHI=InChI=1S/C12H15NO3/c1-13(2)12(15)7-5-9-4-6-10(14)11(8-9)16-3/h4-8,14H,1-3H3 INCHIAUX=WIJWEQBWTZZMAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390250 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390250 SCANS=34464 72.723022 1157.310059 76.347687 1172.369995 91.524773 1233.630005 92.552513 4712.459961 97.6633 1368.349976 107.612389 1392.930054 107.847198 1207.079956 111.968437 2240.669922 117.033707 3472.590088 119.04953 12439.629883 120.044296 2917.76001 120.052757 14303.730469 126.874474 1428.439941 129.102264 1437.5 129.979126 2669.159912 130.893723 1154.890015 135.055161 1456.459961 139.963516 1923.390015 145.028549 12608.290039 149.059753 2415.120117 151.075592 1340.369995 157.973633 2446.290039 158.010696 1166.040039 163.039261 1778.449951 164.070343 2799.360107 165.054657 114320.90625 168.041473 2404.879883 176.10762 8138.930176 177.054764 21645.550781 177.111313 35543.238281 180.302505 1534.26001 189.328629 1186.310059 192.065155 4610.109863 207.08876 9803.299805 222.112366 115750.453125 222.143707 1596.380005 222.148422 1202.569946 222.168015 14998.980469 END IONS BEGIN IONS TITLE=CCMSLIB00017390251 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)N(C)C)ccc1O INCHI=InChI=1S/C12H15NO3/c1-13(2)12(15)7-5-9-4-6-10(14)11(8-9)16-3/h4-8,14H,1-3H3 INCHIAUX=WIJWEQBWTZZMAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390251 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390251 SCANS=34465 55.61134 981.820007 59.932941 1381.579956 63.08334 1131.160034 66.350304 1174.410034 72.045143 8973.799805 89.039238 1726.130005 92.552597 4809.299805 107.049393 4747.02002 109.065147 1617.98999 111.968262 1549.459961 112.039757 1243.660034 117.033737 10506.519531 120.044212 2086.98999 120.051979 1572.75 122.023781 1521.27002 129.978912 1947.189941 134.087189 1695.23999 134.096497 17073.060547 136.039261 1762.609985 140.03421 12292.44043 145.028412 33410.761719 149.059433 3745.98999 151.898239 1243.01001 157.973618 3676.629883 162.090958 2227.459961 163.038025 1667.969971 165.055145 6870.419922 177.054581 76456.820312 177.101425 2340.540039 180.101944 14213.0 207.524033 1166.920044 208.485214 1168.939941 222.07692 17961.609375 222.112106 41083.28125 222.167389 1367.73999 224.054092 1309.73999 END IONS BEGIN IONS TITLE=CCMSLIB00017390252 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)N(C)C)ccc1O INCHI=InChI=1S/C12H15NO3/c1-13(2)12(15)7-5-9-4-6-10(14)11(8-9)16-3/h4-8,14H,1-3H3 INCHIAUX=WIJWEQBWTZZMAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390252 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390252 SCANS=34466 51.960091 1185.390015 53.216129 1206.51001 53.632069 1211.130005 54.86433 1289.099976 55.527161 1742.02002 56.65432 1137.48999 58.065941 2049.590088 64.636253 1297.859985 72.041138 2553.22998 72.045197 64617.871094 76.772057 1433.73999 79.054977 2313.219971 90.185013 1267.01001 92.547913 1829.5 92.552757 2356.590088 107.049599 331257.4375 107.05526 5134.169922 109.065033 6043.310059 111.968674 2263.600098 117.033783 2149.330078 117.070236 4677.660156 119.085793 4432.120117 120.044243 2455.969971 129.978821 1604.859985 134.096252 6629.609863 135.044174 35801.410156 135.051987 1024.189941 145.028244 15529.049805 145.065491 2581.070068 148.112 6246.0 148.970917 2117.27002 149.060089 3595.610107 152.107101 2775.280029 157.973953 3434.370117 173.038116 4555.859863 176.108505 3330.870117 177.05455 35306.789062 179.094116 2013.040039 180.059616 2803.199951 180.069107 7517.060059 180.0755 6210.25 180.101929 1212756.75 180.127945 5236.910156 180.134872 10586.669922 190.001587 1570.97998 199.018555 12046.610352 222.055206 2150.580078 222.112457 836866.75 222.157928 6615.22998 END IONS BEGIN IONS TITLE=CCMSLIB00017390253 PEPMASS=231.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_indole-3-butyric-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-16(2)14(17)9-5-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,5-6,9H2,1-2H3 INCHIAUX=STEIYURPLNQRDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390253 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390253 SCANS=34467 53.11937 1426.630005 54.034611 2246.780029 55.018799 20942.279297 56.050388 1495.310059 57.31694 1674.619995 60.532719 1451.459961 69.034363 6969.700195 72.045303 32319.400391 77.039673 3231.949951 82.06588 8497.849609 84.081573 13213.80957 85.084976 11739.459961 91.055 3868.98999 92.546852 3549.409912 92.553093 8983.900391 93.034317 2480.330078 100.076248 86004.5 100.086113 1911.420044 106.965477 1653.349976 114.083389 3415.120117 114.091759 224644.40625 115.054962 3710.120117 117.057739 41481.679688 117.070023 15123.219727 118.065277 15661.459961 128.07074 38703.960938 129.065613 3273.48999 129.07431 43287.738281 130.065308 528920.8125 130.085297 3918.459961 131.073013 5360.319824 131.086166 2737.879883 132.081009 23898.320312 137.975983 2711.590088 141.070068 4608.319824 143.073181 48307.199219 144.044479 2647.620117 144.080887 741693.375 144.103516 3005.699951 145.063858 2117.629883 155.06041 3415.47998 155.188721 2284.149902 155.98674 6254.790039 156.08107 5315.600098 156.989594 8702.040039 157.06929 2513.379883 157.089386 2562.830078 158.060364 3887.26001 158.096512 284560.21875 167.07309 59954.371094 168.080841 520742.40625 168.109695 3547.469971 174.076263 75462.976562 174.091278 4276.560059 175.079636 128216.601562 175.095413 4514.879883 184.075943 6920.47998 185.083893 2701.969971 186.01886 3237.0 186.025772 2303.550049 186.046585 13934.089844 186.056213 28362.289062 186.064362 25055.210938 186.091446 4804981.0 186.118973 24382.089844 186.12619 32882.570312 186.146194 8336.169922 186.155182 4295.890137 212.998779 10436.179688 213.138443 19385.810547 231.005508 85010.71875 231.149094 92219.71875 231.172745 4111.47998 END IONS BEGIN IONS TITLE=CCMSLIB00017390254 PEPMASS=231.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_indole-3-butyric-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-16(2)14(17)9-5-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,5-6,9H2,1-2H3 INCHIAUX=STEIYURPLNQRDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390254 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390254 SCANS=34468 55.018848 3610.629883 58.06329 1906.469971 58.06604 30427.5 59.06942 10367.349609 69.034241 2215.159912 72.045189 24235.390625 86.097023 10323.730469 87.100349 7374.629883 92.551613 2694.790039 98.740837 1554.310059 100.07618 25215.060547 100.11248 10303.990234 101.115799 8661.410156 114.083366 2578.790039 114.091698 108488.273438 114.099953 3103.449951 115.054909 1666.22998 115.317009 1374.420044 117.057693 9192.94043 117.070374 5346.529785 118.065498 3579.699951 118.122231 1538.329956 119.151703 1452.589966 130.065262 107852.15625 132.081055 3658.189941 143.072983 9382.450195 144.080811 196985.78125 158.096451 67126.101562 167.072922 12737.780273 168.080765 117239.90625 179.69342 1685.0 186.056473 7069.040039 186.064529 4503.859863 186.091309 1107489.375 186.125809 7467.310059 212.999527 1977.800049 231.00528 6411.140137 231.149185 42904.410156 231.177048 5428.339844 END IONS BEGIN IONS TITLE=CCMSLIB00017390255 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccnnc1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-3-4-8-9-5-6/h3-5H,1-2H3 INCHIAUX=QNNLANUKALMSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390255 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390255 SCANS=34469 52.71553 943.559998 55.357731 815.469971 57.85025 1289.689941 72.045197 7606.220215 73.529648 964.789978 79.029877 1945.23999 79.424973 944.640015 81.045448 51215.660156 83.018417 1121.959961 86.421204 960.52002 87.993713 1403.810059 92.547836 2559.790039 92.553802 2494.73999 93.812569 1072.880005 95.060966 1927.099976 97.040176 121616.601562 97.045097 1405.839966 100.024658 2228.969971 101.025497 6684.990234 105.00396 1655.98999 106.004433 8622.589844 106.040169 3607.26001 107.024109 2169.610107 109.040024 8498.209961 111.055687 2334.530029 118.035439 1918.829956 119.035957 5146.560059 123.013657 1464.22998 123.091858 1319.670044 124.014908 4364.850098 124.087418 1517.23999 125.034752 98300.351562 125.04834 1921.48999 128.01944 4119.819824 128.986725 1744.469971 129.020676 16828.519531 134.071274 4358.419922 146.029419 2136.290039 147.031097 9578.25 152.056458 2772.0 152.081879 435243.09375 152.11647 3051.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390256 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccnnc1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-3-4-8-9-5-6/h3-5H,1-2H3 INCHIAUX=QNNLANUKALMSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390256 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390256 SCANS=34470 53.014641 1331.109985 66.176231 1307.089966 79.03019 6309.299805 81.040489 3059.389893 81.045441 96912.117188 81.050323 2554.090088 86.993401 1919.089966 88.023857 1730.660034 89.19455 1576.650024 92.242683 1384.300049 92.552544 3686.02002 97.040176 383307.625 99.51313 2015.51001 101.025787 6165.009766 101.055344 1469.170044 105.003769 2267.919922 106.004494 4284.72998 106.025551 6826.189941 106.028549 5742.439941 106.040413 1034302.5625 106.052322 5312.0 106.055267 7796.990234 107.024437 2465.300049 107.037361 1766.52002 107.060783 2110.149902 119.036034 3986.649902 124.015129 2350.129883 124.05056 5660.140137 125.034729 140648.453125 125.048042 2126.27002 128.019745 1799.780029 129.020508 12876.009766 134.044067 2761.870117 134.050385 8241.839844 134.054428 7961.569824 134.071365 1254739.5 134.088348 6356.689941 134.092621 10443.129883 135.044922 3233.52002 135.055313 62202.421875 135.417343 1503.800049 140.829544 1768.48999 147.031433 6522.649902 149.055069 1603.589966 151.624313 2527.100098 152.056519 7532.149902 152.081879 1177969.375 152.102234 4148.060059 152.107559 9873.429688 152.126541 3857.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390257 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_pyrimidine-2-carboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ncccn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-8-4-3-5-9-6/h3-5H,1-2H3 INCHIAUX=FOYYTOVXHVHXIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390257 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390257 SCANS=34471 52.71553 943.559998 55.357731 815.469971 57.85025 1289.689941 72.045197 7606.220215 73.529648 964.789978 79.029877 1945.23999 79.424973 944.640015 81.045448 51215.660156 83.018417 1121.959961 86.421204 960.52002 87.993713 1403.810059 92.547836 2559.790039 92.553802 2494.73999 93.812569 1072.880005 95.060966 1927.099976 97.040176 121616.601562 97.045097 1405.839966 100.024658 2228.969971 101.025497 6684.990234 105.00396 1655.98999 106.004433 8622.589844 106.040169 3607.26001 107.024109 2169.610107 109.040024 8498.209961 111.055687 2334.530029 118.035439 1918.829956 119.035957 5146.560059 123.013657 1464.22998 123.091858 1319.670044 124.014908 4364.850098 124.087418 1517.23999 125.034752 98300.351562 125.04834 1921.48999 128.01944 4119.819824 128.986725 1744.469971 129.020676 16828.519531 134.071274 4358.419922 146.029419 2136.290039 147.031097 9578.25 152.056458 2772.0 152.081879 435243.09375 152.11647 3051.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390258 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_pyrimidine-2-carboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ncccn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-8-4-3-5-9-6/h3-5H,1-2H3 INCHIAUX=FOYYTOVXHVHXIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390258 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390258 SCANS=34472 53.014641 1331.109985 66.176231 1307.089966 79.03019 6309.299805 81.040489 3059.389893 81.045441 96912.117188 81.050323 2554.090088 86.993401 1919.089966 88.023857 1730.660034 89.19455 1576.650024 92.242683 1384.300049 92.552544 3686.02002 97.040176 383307.625 99.51313 2015.51001 101.025787 6165.009766 101.055344 1469.170044 105.003769 2267.919922 106.004494 4284.72998 106.025551 6826.189941 106.028549 5742.439941 106.040413 1034302.5625 106.052322 5312.0 106.055267 7796.990234 107.024437 2465.300049 107.037361 1766.52002 107.060783 2110.149902 119.036034 3986.649902 124.015129 2350.129883 124.05056 5660.140137 125.034729 140648.453125 125.048042 2126.27002 128.019745 1799.780029 129.020508 12876.009766 134.044067 2761.870117 134.050385 8241.839844 134.054428 7961.569824 134.071365 1254739.5 134.088348 6356.689941 134.092621 10443.129883 135.044922 3233.52002 135.055313 62202.421875 135.417343 1503.800049 140.829544 1768.48999 147.031433 6522.649902 149.055069 1603.589966 151.624313 2527.100098 152.056519 7532.149902 152.081879 1177969.375 152.102234 4148.060059 152.107559 9873.429688 152.126541 3857.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390259 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)N(C)C INCHI=InChI=1S/C10H13NO2/c1-7-8(10(13)11(2)3)5-4-6-9(7)12/h4-6,12H,1-3H3 INCHIAUX=PGTLCKPTQKQBJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390259 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390259 SCANS=34473 56.826561 1055.449951 56.965672 5190.779785 58.066051 7502.560059 72.045143 14259.75 75.268417 1395.099976 79.055054 3521.959961 86.060516 1752.170044 92.551643 4987.040039 94.04174 2297.090088 95.049721 5292.129883 97.991669 1581.939941 107.049553 657185.125 109.06517 22556.070312 116.002274 3363.959961 123.015388 3044.879883 123.024292 54204.210938 125.060226 3316.01001 125.493401 3408.929932 131.974884 2144.639893 133.782166 1559.540039 134.060181 2205.620117 135.044113 160261.53125 141.065842 6269.839844 146.003845 1547.72998 152.050598 2603.699951 152.081528 1766.199951 162.055038 2320.810059 180.068253 8997.969727 180.083633 53676.03125 180.101791 1449317.75 180.128052 7695.890137 180.134857 11311.240234 180.14447 3154.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390260 PEPMASS=242.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-bromophenylacetic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)Cc1ccccc1Br INCHI=InChI=1S/C10H12BrNO/c1-12(2)10(13)7-8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3 INCHIAUX=BYABPBCYOWJRGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390260 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390260 SCANS=34474 58.066059 2286.209961 60.503429 2164.709961 64.414124 1360.930054 69.034264 4103.25 69.995003 1451.959961 72.041199 3214.840088 72.045219 62916.609375 80.083076 1356.939941 83.049927 11875.450195 84.081383 2548.530029 85.065163 4313.939941 86.097107 3329.090088 89.039337 2903.629883 90.047096 4846.140137 91.054947 4873.180176 92.552879 3459.899902 98.060532 6648.22998 109.425438 1353.420044 113.060097 5338.5 114.09185 2263.889893 118.041603 1810.550049 121.290459 1491.310059 126.091568 88247.398438 129.102386 68062.773438 129.11203 2171.0 130.086441 3236.139893 134.096817 23078.5 159.969849 1838.619995 160.075638 4869.919922 160.097 2260.610107 162.077621 2272.459961 162.09137 58551.960938 167.799896 1443.920044 168.935043 3794.379883 168.964783 608422.25 169.014496 2537.199951 169.085663 1749.359985 171.149246 56243.378906 177.978958 1517.76001 197.047791 3887.25 197.128418 5197.580078 209.990234 1591.170044 224.106476 2781.48999 232.180939 1539.869995 241.965332 7708.640137 242.017365 1110064.75 242.067749 7493.109863 242.186676 16255.049805 END IONS BEGIN IONS TITLE=CCMSLIB00017390261 PEPMASS=198.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390261 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390261 SCANS=34475 55.055111 10155.679688 56.014351 886.48999 57.070831 1359.579956 67.055107 1978.680054 69.070663 31553.169922 72.045197 317934.8125 78.766663 1091.72998 79.055077 1785.02002 79.614632 1314.97998 81.070686 3651.429932 81.846649 1303.719971 83.050163 2447.560059 83.086113 5686.240234 87.068733 1364.52002 88.076492 3595.689941 88.082001 1054.849976 92.548271 1494.810059 92.553093 1874.310059 93.070473 4864.080078 95.08622 3947.419922 97.065224 6732.259766 100.076134 14945.070312 102.091759 1913.969971 107.085854 5796.919922 107.578407 1372.969971 109.101547 2774.560059 111.080902 2179.209961 111.117027 9589.429688 114.091713 62717.710938 128.107178 49761.558594 128.114883 1121.199951 135.116821 13870.410156 138.444473 1353.439941 140.498932 1296.119995 142.111588 1973.790039 142.122681 35388.191406 153.01004 1697.329956 153.034637 6708.700195 153.127472 6655.620117 156.13826 11905.150391 156.174698 4797.040039 186.434769 1494.449951 198.185196 365660.09375 198.222488 2331.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390262 PEPMASS=198.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390262 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390262 SCANS=34476 53.90506 1045.579956 57.070641 2201.850098 63.124229 911.390015 69.070686 5687.109863 71.086159 2812.639893 72.045212 23501.140625 73.255432 956.52002 81.070686 1289.920044 83.086143 1328.089966 85.101852 1896.390015 92.549316 2762.550049 93.070457 1846.900024 95.085907 1763.819946 95.762802 1146.160034 97.065277 2851.77002 100.075897 2124.26001 107.085831 1530.189941 111.116966 3409.25 114.091766 10066.129883 126.956047 1237.439941 128.10701 7052.419922 135.11705 5520.109863 138.520233 1163.459961 142.122513 5211.399902 144.965973 4273.859863 151.960098 1672.550049 153.035065 7037.970215 153.127365 3030.919922 156.139099 1713.540039 166.111801 1076.75 198.068085 2165.379883 198.185226 49780.011719 207.098206 1528.869995 217.926788 1234.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017390263 PEPMASS=198.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390263 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390263 SCANS=34477 50.073009 785.080017 58.065842 1025.930054 58.879311 829.099976 69.070717 2143.040039 70.095284 1046.319946 71.086121 1087.280029 72.045242 7757.370117 92.549622 2150.850098 114.09182 1846.5 126.95594 1363.569946 128.106812 1566.849976 133.419235 1161.27002 133.948334 1075.680054 135.116394 2519.139893 144.966263 2235.23999 153.010162 2094.199951 153.034698 8287.360352 198.068375 5163.569824 198.09285 2825.22998 198.185364 25029.779297 END IONS BEGIN IONS TITLE=CCMSLIB00017390264 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-trifluoromethyl-benzoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C10H10F3NO/c1-14(2)9(15)7-3-5-8(6-4-7)10(11,12)13/h3-6H,1-2H3 INCHIAUX=NOFXHGGTQGRTTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390264 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390264 SCANS=34478 51.647839 894.090027 57.855221 926.349976 57.865711 965.02002 59.551819 926.179993 60.868561 1039.949951 63.57188 1144.27002 69.238892 1081.430054 72.045151 2618.159912 72.743561 1154.859985 74.977463 1214.339966 75.879707 1138.23999 92.550423 2376.669922 128.951599 1314.199951 141.090866 1328.25 143.030365 1669.430054 145.026199 7797.200195 146.961304 3616.330078 150.878555 1470.420044 151.208115 1128.449951 151.56543 1350.640015 163.035873 2074.370117 172.03743 3905.419922 173.020706 114622.796875 173.032486 8299.120117 176.971924 4836.370117 190.047623 3397.659912 194.982132 4370.5 210.162994 1254.140015 210.524643 1338.900024 212.983765 1452.449951 218.078735 130846.296875 218.211731 10867.160156 END IONS BEGIN IONS TITLE=CCMSLIB00017390265 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-trifluoromethyl-benzoic-acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C10H10F3NO/c1-14(2)9(15)7-3-5-8(6-4-7)10(11,12)13/h3-6H,1-2H3 INCHIAUX=NOFXHGGTQGRTTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390265 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390265 SCANS=34479 54.44841 975.809998 56.86554 1074.51001 72.041817 1334.910034 72.045128 18455.429688 74.930183 1303.77002 75.848381 1296.459961 92.552971 4524.589844 101.020187 1987.560059 128.950546 1933.380005 130.368057 1387.349976 141.090408 1907.26001 143.03035 8665.839844 145.026031 46160.359375 146.961655 3329.01001 155.106873 1472.109985 163.036026 8449.019531 172.075378 3658.340088 173.020767 622806.8125 173.052582 4456.390137 175.091873 1321.51001 176.971832 4355.990234 185.312424 1268.630005 194.98233 3048.97998 200.070786 5223.290039 200.200241 1753.160034 200.615814 1403.609985 217.998016 1782.579956 218.078735 603037.625 218.210754 11535.719727 END IONS BEGIN IONS TITLE=CCMSLIB00017390266 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)Cc1ccc(O)cc1 INCHI=InChI=1S/C10H13NO2/c1-11(2)10(13)7-8-3-5-9(12)6-4-8/h3-6,12H,7H2,1-2H3 INCHIAUX=BLUITXBEAKYQKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390266 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390266 SCANS=34480 56.826561 1055.449951 56.965672 5190.779785 58.066051 7502.560059 72.045143 14259.75 75.268417 1395.099976 79.055054 3521.959961 86.060516 1752.170044 92.551643 4987.040039 94.04174 2297.090088 95.049721 5292.129883 97.991669 1581.939941 107.049553 657185.125 109.06517 22556.070312 116.002274 3363.959961 123.015388 3044.879883 123.024292 54204.210938 125.060226 3316.01001 125.493401 3408.929932 131.974884 2144.639893 133.782166 1559.540039 134.060181 2205.620117 135.044113 160261.53125 141.065842 6269.839844 146.003845 1547.72998 152.050598 2603.699951 152.081528 1766.199951 162.055038 2320.810059 180.068253 8997.969727 180.083633 53676.03125 180.101791 1449317.75 180.128052 7695.890137 180.134857 11311.240234 180.14447 3154.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390267 PEPMASS=158.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-acetylbutyric-acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCCC(=O)N(C)C INCHI=InChI=1S/C8H15NO2/c1-7(10)5-4-6-8(11)9(2)3/h4-6H2,1-3H3 INCHIAUX=LIDIFDGEZDAJOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390267 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390267 SCANS=34481 52.972931 1250.170044 54.128029 1567.339966 55.018841 4613.919922 58.06329 2187.129883 58.066071 29233.730469 58.338039 1328.430054 59.073811 13038.179688 71.04995 26616.810547 78.997971 1626.959961 82.760857 1383.869995 84.081596 2019.77002 85.048782 2419.860107 85.051651 3058.290039 85.054787 9784.360352 85.056847 7097.830078 85.065483 1590296.75 85.073952 9312.049805 85.076157 14466.549805 85.079086 4549.350098 85.085274 1830.300049 92.54847 2627.449951 97.008339 11007.639648 99.044487 6980.02002 100.076118 14285.820312 102.091797 2850.560059 106.992287 5586.549805 112.076149 4350.589844 113.060081 1281745.125 113.076508 9235.25 113.080887 2993.870117 114.09127 1635.02002 114.578697 3688.790039 115.087227 2976.300049 115.095093 3304.26001 116.090599 4731.069824 122.027451 1462.890015 123.091843 2436.679932 125.002747 27853.279297 126.055161 53905.03125 131.070419 28671.779297 137.107071 1489.449951 140.107361 5130.959961 158.082428 2710.959961 158.117722 306436.28125 158.130325 25359.369141 158.153687 50076.261719 158.632095 6275.350098 159.076035 1876.160034 END IONS BEGIN IONS TITLE=CCMSLIB00017390268 PEPMASS=158.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-acetylbutyric-acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCCC(=O)N(C)C INCHI=InChI=1S/C8H15NO2/c1-7(10)5-4-6-8(11)9(2)3/h4-6H2,1-3H3 INCHIAUX=LIDIFDGEZDAJOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390268 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390268 SCANS=34482 51.72781 6593.439941 58.066051 1638005.375 58.07209 12123.349609 59.07386 617806.0625 60.081699 57834.230469 62.633308 6437.680176 65.28804 7348.52002 71.049942 82095.976562 72.081673 16055.219727 73.576973 7137.299805 77.469437 6967.569824 84.081421 28695.740234 84.96035 42068.070312 85.076759 34075.28125 86.097137 28402.589844 92.551819 20830.419922 99.044571 1540109.0 102.970802 9131.339844 114.78064 7295.330078 115.086937 43409.390625 117.674278 7857.759766 118.708588 7406.259766 123.096443 7161.02002 125.002792 16746.509766 129.102356 22787.380859 136.425217 8869.089844 140.11821 18106.460938 143.094467 19243.980469 156.149704 16246.509766 158.067245 11354.650391 158.090164 48791.699219 158.117569 7087202.5 158.139084 39592.289062 158.144669 43867.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017390269 PEPMASS=158.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_4-acetylbutyric-acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCCC(=O)N(C)C INCHI=InChI=1S/C8H15NO2/c1-7(10)5-4-6-8(11)9(2)3/h4-6H2,1-3H3 INCHIAUX=LIDIFDGEZDAJOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390269 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390269 SCANS=34483 53.03949 20868.380859 56.05051 20109.740234 58.066059 10393904.0 58.07198 72619.546875 59.07386 3878091.75 60.081772 55697.679688 71.050056 191218.703125 73.797028 23887.589844 84.081497 186780.6875 88.239952 22374.189453 92.160507 21403.789062 92.550667 61227.0 99.037933 37863.851562 99.044548 1548513.5 109.649452 26723.650391 130.676422 24102.810547 142.774872 23791.609375 143.094284 106019.078125 158.059937 41461.550781 158.082443 107478.453125 158.090271 210316.828125 158.096497 139194.515625 158.117599 36939316.0 158.144775 264127.96875 158.168549 42607.320312 END IONS BEGIN IONS TITLE=CCMSLIB00017390270 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1cccnn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-4-3-5-8-9-6/h3-5H,1-2H3 INCHIAUX=LEMROXFLFAJDNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390270 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390270 SCANS=34484 52.71553 943.559998 55.357731 815.469971 57.85025 1289.689941 72.045197 7606.220215 73.529648 964.789978 79.029877 1945.23999 79.424973 944.640015 81.045448 51215.660156 83.018417 1121.959961 86.421204 960.52002 87.993713 1403.810059 92.547836 2559.790039 92.553802 2494.73999 93.812569 1072.880005 95.060966 1927.099976 97.040176 121616.601562 97.045097 1405.839966 100.024658 2228.969971 101.025497 6684.990234 105.00396 1655.98999 106.004433 8622.589844 106.040169 3607.26001 107.024109 2169.610107 109.040024 8498.209961 111.055687 2334.530029 118.035439 1918.829956 119.035957 5146.560059 123.013657 1464.22998 123.091858 1319.670044 124.014908 4364.850098 124.087418 1517.23999 125.034752 98300.351562 125.04834 1921.48999 128.01944 4119.819824 128.986725 1744.469971 129.020676 16828.519531 134.071274 4358.419922 146.029419 2136.290039 147.031097 9578.25 152.056458 2772.0 152.081879 435243.09375 152.11647 3051.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390271 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1cccnn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-4-3-5-8-9-6/h3-5H,1-2H3 INCHIAUX=LEMROXFLFAJDNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390271 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390271 SCANS=34485 53.014641 1331.109985 66.176231 1307.089966 79.03019 6309.299805 81.040489 3059.389893 81.045441 96912.117188 81.050323 2554.090088 86.993401 1919.089966 88.023857 1730.660034 89.19455 1576.650024 92.242683 1384.300049 92.552544 3686.02002 97.040176 383307.625 99.51313 2015.51001 101.025787 6165.009766 101.055344 1469.170044 105.003769 2267.919922 106.004494 4284.72998 106.025551 6826.189941 106.028549 5742.439941 106.040413 1034302.5625 106.052322 5312.0 106.055267 7796.990234 107.024437 2465.300049 107.037361 1766.52002 107.060783 2110.149902 119.036034 3986.649902 124.015129 2350.129883 124.05056 5660.140137 125.034729 140648.453125 125.048042 2126.27002 128.019745 1799.780029 129.020508 12876.009766 134.044067 2761.870117 134.050385 8241.839844 134.054428 7961.569824 134.071365 1254739.5 134.088348 6356.689941 134.092621 10443.129883 135.044922 3233.52002 135.055313 62202.421875 135.417343 1503.800049 140.829544 1768.48999 147.031433 6522.649902 149.055069 1603.589966 151.624313 2527.100098 152.056519 7532.149902 152.081879 1177969.375 152.102234 4148.060059 152.107559 9873.429688 152.126541 3857.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390272 PEPMASS=201.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_quinaldic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc2ccccc2n1 INCHI=InChI=1S/C12H12N2O/c1-14(2)12(15)11-8-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3 INCHIAUX=SJGFVVGPTAFAQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390272 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390272 SCANS=34486 52.435471 921.119995 58.06572 1405.930054 58.526211 1087.709961 73.864639 1054.73999 81.070503 2320.280029 83.085922 1840.390015 84.98497 1353.719971 86.097023 2702.209961 92.547928 3401.25 95.086433 3067.959961 99.092102 1309.410034 103.123596 3096.209961 103.884979 1169.660034 109.101067 2876.290039 113.963898 1516.040039 120.04496 1523.369995 125.059723 1385.949951 128.040115 1535.170044 128.049622 40729.75 128.05864 2680.629883 131.974243 4489.350098 146.060059 554978.375 146.083725 2907.290039 146.961777 2270.040039 147.960709 2110.429932 148.063782 1454.829956 149.985138 6174.169922 154.349396 1197.859985 155.059906 3751.409912 156.138351 12104.200195 156.14917 2632.719971 159.968246 2543.939941 159.996887 1783.920044 165.054703 3955.780029 166.057922 30272.160156 169.076019 1524.27002 174.054993 140442.96875 177.97905 3327.350098 183.091354 2788.719971 201.062164 5197.350098 201.102203 372821.03125 201.194778 2839.949951 201.209549 2412.169922 END IONS BEGIN IONS TITLE=CCMSLIB00017390273 PEPMASS=201.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_quinaldic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc2ccccc2n1 INCHI=InChI=1S/C12H12N2O/c1-14(2)12(15)11-8-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3 INCHIAUX=SJGFVVGPTAFAQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390273 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390273 SCANS=34487 55.80896 1085.25 58.06601 1324.23999 64.024597 1021.080017 69.887123 1272.660034 78.806534 1208.290039 85.376007 1316.430054 85.947647 1132.209961 92.548851 1846.290039 92.554024 1582.349976 95.086227 1345.98999 95.134743 1129.069946 103.123466 2021.890015 128.040054 1800.560059 128.049622 41500.21875 131.974411 4615.700195 139.174774 1245.439941 146.060104 482528.03125 146.083755 2826.530029 149.812195 1399.939941 149.984512 4495.819824 155.04715 2491.48999 155.060394 171268.1875 156.138351 2937.830078 159.969406 1604.310059 174.032837 1596.310059 174.055069 74881.953125 177.97963 2491.02002 183.091705 215928.78125 201.063644 3152.719971 201.102249 324366.4375 201.207565 1814.939941 END IONS BEGIN IONS TITLE=CCMSLIB00017390274 PEPMASS=222.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)N(C)C)c1ccccc1 INCHI=InChI=1S/C12H15NO3/c1-9(14)16-11(12(15)13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3 INCHIAUX=FIEWKXRRCNQGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390274 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390274 SCANS=34488 72.723022 1157.310059 76.347687 1172.369995 91.524773 1233.630005 92.552513 4712.459961 97.6633 1368.349976 107.612389 1392.930054 107.847198 1207.079956 111.968437 2240.669922 117.033707 3472.590088 119.04953 12439.629883 120.044296 2917.76001 120.052757 14303.730469 126.874474 1428.439941 129.102264 1437.5 129.979126 2669.159912 130.893723 1154.890015 135.055161 1456.459961 139.963516 1923.390015 145.028549 12608.290039 149.059753 2415.120117 151.075592 1340.369995 157.973633 2446.290039 158.010696 1166.040039 163.039261 1778.449951 164.070343 2799.360107 165.054657 114320.90625 168.041473 2404.879883 176.10762 8138.930176 177.054764 21645.550781 177.111313 35543.238281 180.302505 1534.26001 189.328629 1186.310059 192.065155 4610.109863 207.08876 9803.299805 222.112366 115750.453125 222.143707 1596.380005 222.148422 1202.569946 222.168015 14998.980469 END IONS BEGIN IONS TITLE=CCMSLIB00017390275 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)N(C)C)c1ccccc1 INCHI=InChI=1S/C12H15NO3/c1-9(14)16-11(12(15)13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3 INCHIAUX=FIEWKXRRCNQGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390275 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390275 SCANS=34489 55.61134 981.820007 59.932941 1381.579956 63.08334 1131.160034 66.350304 1174.410034 72.045143 8973.799805 89.039238 1726.130005 92.552597 4809.299805 107.049393 4747.02002 109.065147 1617.98999 111.968262 1549.459961 112.039757 1243.660034 117.033737 10506.519531 120.044212 2086.98999 120.051979 1572.75 122.023781 1521.27002 129.978912 1947.189941 134.087189 1695.23999 134.096497 17073.060547 136.039261 1762.609985 140.03421 12292.44043 145.028412 33410.761719 149.059433 3745.98999 151.898239 1243.01001 157.973618 3676.629883 162.090958 2227.459961 163.038025 1667.969971 165.055145 6870.419922 177.054581 76456.820312 177.101425 2340.540039 180.101944 14213.0 207.524033 1166.920044 208.485214 1168.939941 222.07692 17961.609375 222.112106 41083.28125 222.167389 1367.73999 224.054092 1309.73999 END IONS BEGIN IONS TITLE=CCMSLIB00017390276 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)N(C)C)c1ccccc1 INCHI=InChI=1S/C12H15NO3/c1-9(14)16-11(12(15)13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3 INCHIAUX=FIEWKXRRCNQGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390276 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390276 SCANS=34490 51.960091 1185.390015 53.216129 1206.51001 53.632069 1211.130005 54.86433 1289.099976 55.527161 1742.02002 56.65432 1137.48999 58.065941 2049.590088 64.636253 1297.859985 72.041138 2553.22998 72.045197 64617.871094 76.772057 1433.73999 79.054977 2313.219971 90.185013 1267.01001 92.547913 1829.5 92.552757 2356.590088 107.049599 331257.4375 107.05526 5134.169922 109.065033 6043.310059 111.968674 2263.600098 117.033783 2149.330078 117.070236 4677.660156 119.085793 4432.120117 120.044243 2455.969971 129.978821 1604.859985 134.096252 6629.609863 135.044174 35801.410156 135.051987 1024.189941 145.028244 15529.049805 145.065491 2581.070068 148.112 6246.0 148.970917 2117.27002 149.060089 3595.610107 152.107101 2775.280029 157.973953 3434.370117 173.038116 4555.859863 176.108505 3330.870117 177.05455 35306.789062 179.094116 2013.040039 180.059616 2803.199951 180.069107 7517.060059 180.0755 6210.25 180.101929 1212756.75 180.127945 5236.910156 180.134872 10586.669922 190.001587 1570.97998 199.018555 12046.610352 222.055206 2150.580078 222.112457 836866.75 222.157928 6615.22998 END IONS BEGIN IONS TITLE=CCMSLIB00017390277 PEPMASS=257.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1 INCHI=InChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-8-6-7-10(9-15)11(16)14(4)5/h10H,6-9H2,1-5H3 INCHIAUX=JNGGDEYBRXXVSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390277 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390277 SCANS=34491 50.280109 1483.310059 56.050491 6478.819824 57.070789 2120.060059 58.06599 3069.959961 61.033569 1757.569946 61.573318 1553.5 63.41106 1391.369995 69.070572 4410.25 70.065941 2051.050049 72.045174 18749.859375 83.049751 1825.469971 84.081467 351844.0625 84.091927 2530.379883 92.550011 2789.320068 94.065804 2036.920044 100.076302 2542.699951 101.281792 1506.349976 110.060516 18073.089844 112.076103 158814.40625 128.070801 31661.449219 128.107071 17965.609375 129.1026 2705.439941 130.086182 2410.469971 130.10582 2864.100098 130.296249 1422.040039 138.054825 5070.220215 139.123093 24683.960938 140.10733 3080.669922 141.110748 2883.649902 155.007416 3646.580078 155.117935 226994.125 155.12793 4227.089844 157.133636 356300.4375 162.069809 1913.310059 165.992279 1671.069946 174.077103 8400.700195 183.079056 11230.030273 183.085876 7877.109863 183.112885 1629231.375 183.139755 11046.780273 183.146576 11684.30957 183.156097 4067.179932 186.167145 1846.410034 201.123383 540178.3125 212.065262 4259.810059 234.055237 3492.48999 END IONS BEGIN IONS TITLE=CCMSLIB00017390278 PEPMASS=279.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1 INCHI=InChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-8-6-7-10(9-15)11(16)14(4)5/h10H,6-9H2,1-5H3 INCHIAUX=JNGGDEYBRXXVSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390278 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390278 SCANS=34492 61.090408 1082.589966 65.549088 1200.02002 80.948692 2009.430054 92.547569 2651.389893 92.553497 3056.120117 102.128403 2110.540039 117.761292 1259.26001 179.115601 284635.8125 198.514603 1607.459961 211.810608 1343.640015 234.11438 2220.25 279.167999 23797.369141 288.247528 1453.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390279 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_mandelic-acid (known isomers: 3; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C(O)c1ccccc1 INCHI=InChI=1S/C10H13NO2/c1-11(2)10(13)9(12)8-6-4-3-5-7-8/h3-7,9,12H,1-2H3 INCHIAUX=RAPXOLIRIJRICD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390279 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390279 SCANS=34493 56.826561 1055.449951 56.965672 5190.779785 58.066051 7502.560059 72.045143 14259.75 75.268417 1395.099976 79.055054 3521.959961 86.060516 1752.170044 92.551643 4987.040039 94.04174 2297.090088 95.049721 5292.129883 97.991669 1581.939941 107.049553 657185.125 109.06517 22556.070312 116.002274 3363.959961 123.015388 3044.879883 123.024292 54204.210938 125.060226 3316.01001 125.493401 3408.929932 131.974884 2144.639893 133.782166 1559.540039 134.060181 2205.620117 135.044113 160261.53125 141.065842 6269.839844 146.003845 1547.72998 152.050598 2603.699951 152.081528 1766.199951 162.055038 2320.810059 180.068253 8997.969727 180.083633 53676.03125 180.101791 1449317.75 180.128052 7695.890137 180.134857 11311.240234 180.14447 3154.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390280 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-pyrazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1cnccn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-5-8-3-4-9-6/h3-5H,1-2H3 INCHIAUX=AGPFOBMNLCROLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390280 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390280 SCANS=34494 52.71553 943.559998 55.357731 815.469971 57.85025 1289.689941 72.045197 7606.220215 73.529648 964.789978 79.029877 1945.23999 79.424973 944.640015 81.045448 51215.660156 83.018417 1121.959961 86.421204 960.52002 87.993713 1403.810059 92.547836 2559.790039 92.553802 2494.73999 93.812569 1072.880005 95.060966 1927.099976 97.040176 121616.601562 97.045097 1405.839966 100.024658 2228.969971 101.025497 6684.990234 105.00396 1655.98999 106.004433 8622.589844 106.040169 3607.26001 107.024109 2169.610107 109.040024 8498.209961 111.055687 2334.530029 118.035439 1918.829956 119.035957 5146.560059 123.013657 1464.22998 123.091858 1319.670044 124.014908 4364.850098 124.087418 1517.23999 125.034752 98300.351562 125.04834 1921.48999 128.01944 4119.819824 128.986725 1744.469971 129.020676 16828.519531 134.071274 4358.419922 146.029419 2136.290039 147.031097 9578.25 152.056458 2772.0 152.081879 435243.09375 152.11647 3051.919922 END IONS BEGIN IONS TITLE=CCMSLIB00017390281 PEPMASS=152.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-pyrazinecarboxylic-acid (known isomers: 3; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1cnccn1 INCHI=InChI=1S/C7H9N3O/c1-10(2)7(11)6-5-8-3-4-9-6/h3-5H,1-2H3 INCHIAUX=AGPFOBMNLCROLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390281 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390281 SCANS=34495 53.014641 1331.109985 66.176231 1307.089966 79.03019 6309.299805 81.040489 3059.389893 81.045441 96912.117188 81.050323 2554.090088 86.993401 1919.089966 88.023857 1730.660034 89.19455 1576.650024 92.242683 1384.300049 92.552544 3686.02002 97.040176 383307.625 99.51313 2015.51001 101.025787 6165.009766 101.055344 1469.170044 105.003769 2267.919922 106.004494 4284.72998 106.025551 6826.189941 106.028549 5742.439941 106.040413 1034302.5625 106.052322 5312.0 106.055267 7796.990234 107.024437 2465.300049 107.037361 1766.52002 107.060783 2110.149902 119.036034 3986.649902 124.015129 2350.129883 124.05056 5660.140137 125.034729 140648.453125 125.048042 2126.27002 128.019745 1799.780029 129.020508 12876.009766 134.044067 2761.870117 134.050385 8241.839844 134.054428 7961.569824 134.071365 1254739.5 134.088348 6356.689941 134.092621 10443.129883 135.044922 3233.52002 135.055313 62202.421875 135.417343 1503.800049 140.829544 1768.48999 147.031433 6522.649902 149.055069 1603.589966 151.624313 2527.100098 152.056519 7532.149902 152.081879 1177969.375 152.102234 4148.060059 152.107559 9873.429688 152.126541 3857.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390282 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-9(2)10(7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=XSXQTEURGSBFRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390282 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390282 SCANS=34496 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390283 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-9(2)10(7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=XSXQTEURGSBFRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390283 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390283 SCANS=34497 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390284 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-9(2)10(7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=XSXQTEURGSBFRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390284 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390284 SCANS=34498 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390285 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-9(2)10(7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=XSXQTEURGSBFRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390285 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390285 SCANS=34499 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390286 PEPMASS=305.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-iodo-5-methoxybenzoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(I)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C10H12INO2/c1-12(2)10(13)8-6-7(14-3)4-5-9(8)11/h4-6H,1-3H3 INCHIAUX=RRLCTUUSGZIZQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390286 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390286 SCANS=34500 50.858379 1308.569946 58.066071 14523.299805 59.999401 1545.349976 72.045219 11147.639648 72.105469 1671.27002 78.047127 14637.679688 79.054832 4812.660156 84.081337 12071.950195 84.892548 1837.75 86.097107 26058.960938 92.548737 9827.990234 92.555161 3038.0 93.575256 1541.420044 95.049751 15423.80957 105.070358 40973.25 107.049667 3549.550049 107.08606 5618.919922 108.057411 55036.890625 108.064774 2818.090088 121.064842 4231.540039 123.044319 2054.23999 123.08075 9305.55957 124.051758 3964.280029 125.060051 28932.009766 128.106506 2342.73999 129.102432 394528.875 130.524658 2013.810059 132.080917 4835.97998 133.029129 3256.280029 133.064972 329798.8125 133.073395 8119.5 133.08551 2298.219971 134.072601 2271.23999 134.096924 4661.529785 135.044205 233701.046875 135.053787 8907.459961 135.080612 15071.55957 136.051956 91854.867188 136.074631 4271.02002 141.05513 11597.44043 148.075714 30692.539062 148.086349 2660.870117 150.055069 3788.280029 151.062744 5282.089844 156.149429 10052.719727 160.075851 26980.949219 160.112061 13003.139648 161.059799 46054.410156 162.053787 2103.919922 163.063095 2302.280029 164.070801 12033.480469 177.097458 1940.319946 178.053864 6580.220215 178.061737 5186.589844 178.0746 16160.0 178.086319 872395.9375 178.121735 111668.242188 179.081268 2147.280029 179.094055 130313.40625 190.110062 7811.129883 190.122681 391595.03125 190.158356 2613.840088 194.990906 1861.060059 217.92247 2524.0 219.937561 8733.780273 230.551773 1873.949951 234.961456 17438.019531 235.161926 3934.719971 235.180389 185551.140625 246.275009 2259.639893 260.940308 24269.439453 261.12442 2563.679932 261.159973 14095.530273 305.962616 4446.27002 305.998566 150023.65625 306.184387 2022.160034 306.217316 63464.050781 312.872803 2071.139893 END IONS BEGIN IONS TITLE=CCMSLIB00017390287 PEPMASS=305.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-iodo-5-methoxybenzoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(I)c(C(=O)N(C)C)c1 INCHI=InChI=1S/C10H12INO2/c1-12(2)10(13)8-6-7(14-3)4-5-9(8)11/h4-6H,1-3H3 INCHIAUX=RRLCTUUSGZIZQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390287 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390287 SCANS=34501 52.19619 1736.119995 53.039589 1500.849976 56.98254 1638.780029 58.06604 9955.540039 61.091969 1644.609985 70.508377 1637.329956 71.99276 1774.410034 72.045227 26661.380859 78.04705 6151.720215 79.054916 3219.139893 84.081367 5553.759766 86.097099 15492.799805 91.054878 3069.25 92.026222 5831.27002 92.549477 5051.560059 92.554573 1813.599976 95.049782 14484.360352 105.045021 3288.080078 105.070221 16848.490234 107.04969 4936.879883 108.057243 14491.549805 109.06498 2920.870117 115.087257 2211.580078 118.425819 1722.719971 121.065086 31050.5 123.080719 5319.72998 124.05204 5590.529785 124.414909 1728.150024 125.059914 76725.023438 125.069153 3282.110107 129.092178 2887.419922 129.102417 222916.0 132.080856 5137.169922 133.064926 219088.6875 133.073822 4623.399902 134.096542 3471.47998 135.044189 490320.90625 135.054428 25554.849609 135.061737 1958.170044 135.06636 7876.080078 136.052002 41290.148438 136.075546 7207.839844 141.054733 6346.839844 147.067688 2281.050049 148.075607 12621.469727 149.059662 20692.859375 156.149857 5718.72998 160.112213 8743.769531 163.062561 13141.780273 164.070496 13932.870117 178.053726 10902.339844 178.060791 6891.75 178.086258 1500487.25 178.119644 62287.921875 179.093964 100851.367188 190.12262 261201.21875 192.262146 1805.52002 203.892181 2004.699951 210.913177 1870.47998 217.922379 5619.740234 235.180359 130108.117188 235.204254 3306.070068 250.956345 5511.720215 260.940369 43706.609375 261.158508 9751.910156 305.859283 1910.97998 305.998322 368025.1875 306.217377 41168.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017390288 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)N(C)C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-9(2)10(8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=HXSLJIHZEBXKML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390288 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390288 SCANS=34502 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390289 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)N(C)C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-9(2)10(8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=HXSLJIHZEBXKML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390289 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390289 SCANS=34503 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390290 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)N(C)C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-9(2)10(8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=HXSLJIHZEBXKML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390290 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390290 SCANS=34504 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390291 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)N(C)C INCHI=InChI=1S/C11H15NO/c1-8-6-5-7-9(2)10(8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=HXSLJIHZEBXKML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390291 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390291 SCANS=34505 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390292 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3(p-tolyl)propionic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CCC(=O)N(C)C)cc1 INCHI=InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)8-9-12(14)13(2)3/h4-7H,8-9H2,1-3H3 INCHIAUX=GJIOZAJJNPBZIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390292 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390292 SCANS=34506 60.081581 3612.610107 86.993568 2149.429932 92.550201 10175.259766 100.025139 8171.470215 102.889313 1148.339966 105.003708 6790.709961 105.06311 2504.550049 105.070351 68774.726562 105.075996 949.349976 105.421494 1150.800049 110.009483 1645.369995 116.001099 1349.439941 118.035042 5745.450195 119.049019 3123.840088 123.014023 1936.459961 123.964272 3093.159912 128.01947 40536.460938 132.081177 1648.180054 133.065109 1619.560059 146.029907 19527.060547 150.091385 27462.589844 151.036743 8383.129883 157.570068 1170.650024 160.488419 1119.849976 167.024063 4070.52002 169.039368 12329.339844 177.019348 1674.410034 180.54454 1336.280029 184.212265 1214.089966 192.055618 2570.810059 192.138229 86168.328125 END IONS BEGIN IONS TITLE=CCMSLIB00017390293 PEPMASS=192.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3(p-tolyl)propionic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CCC(=O)N(C)C)cc1 INCHI=InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)8-9-12(14)13(2)3/h4-7H,8-9H2,1-3H3 INCHIAUX=GJIOZAJJNPBZIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390293 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390293 SCANS=34507 58.83577 837.340027 66.836304 1131.969971 68.982887 1411.72998 82.01458 2509.800049 86.060463 3652.659912 86.993271 6936.22998 91.054878 2020.380005 92.548576 1648.5 92.553612 1306.599976 100.024841 23377.679688 105.0037 19411.480469 105.070259 3994.600098 107.085938 101484.8125 107.461807 1100.030029 108.556 1144.130005 109.065033 2185.370117 110.00914 6133.009766 115.970169 1131.119995 118.035118 17439.849609 119.049629 1251.310059 122.813408 1197.680054 123.014076 8278.240234 123.964684 3597.72998 128.019409 126328.0 128.026825 2282.860107 132.081329 5767.410156 133.064972 28885.279297 134.465881 1125.130005 141.0504 1596.829956 146.029831 61135.121094 150.07933 2056.530029 150.091461 49682.890625 150.101349 906.059998 151.035583 20292.75 162.707214 1131.589966 167.023605 2946.48999 169.038391 5966.560059 185.865967 1410.73999 190.889481 1210.079956 192.138214 150575.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017390294 PEPMASS=192.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3(p-tolyl)propionic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CCC(=O)N(C)C)cc1 INCHI=InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)8-9-12(14)13(2)3/h4-7H,8-9H2,1-3H3 INCHIAUX=GJIOZAJJNPBZIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390294 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390294 SCANS=34508 51.507999 1102.77002 58.650871 1132.300049 60.078831 2552.399902 60.081699 34619.179688 60.232368 1133.849976 64.421051 1285.72998 65.039558 1293.98999 67.004189 1156.709961 68.98288 2048.77002 70.681267 1461.689941 72.04512 1845.359985 79.054817 1885.810059 79.98526 1320.930054 82.014542 3004.300049 84.999718 1251.089966 85.511917 1179.589966 86.993378 10035.030273 92.547783 1334.949951 92.55246 2716.129883 100.024849 24702.009766 103.05468 3387.969971 105.003792 19817.269531 105.055817 4764.439941 105.070351 641435.625 106.574379 1439.660034 107.086037 4423.140137 110.008926 5854.910156 118.035278 21283.230469 123.014236 8219.110352 123.040741 1853.77002 123.964546 2908.159912 128.01947 124658.976562 132.081024 6950.620117 133.064835 7674.399902 141.050873 1864.26001 146.029861 57275.109375 150.091431 179970.9375 151.035446 16433.429688 155.45192 1420.560059 167.023911 2043.319946 169.040924 2324.0 175.442215 1415.099976 192.061279 1324.119995 192.110596 6057.359863 192.118607 8549.05957 192.13826 630742.5625 192.174362 3885.159912 END IONS BEGIN IONS TITLE=CCMSLIB00017390296 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)N(C)C)c(C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-10(9(2)7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=LSRGKRNRJCBSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390296 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390296 SCANS=34510 60.24612 1201.030029 67.49913 1515.969971 68.121872 1354.390015 69.971107 1344.060059 71.114723 1375.089966 72.041138 3419.050049 72.045197 76729.65625 75.078773 1608.920044 79.05455 3529.080078 90.05616 1820.390015 91.055061 4796.850098 92.550842 5322.959961 94.017464 1529.410034 105.070328 37021.121094 107.085953 146084.609375 109.065193 4191.129883 123.080933 10834.360352 131.069153 1680.339966 132.081253 3816.030029 133.064926 309518.5625 133.074051 7411.100098 133.08522 1873.22998 145.113861 1414.170044 178.12262 491582.96875 178.154236 2505.360107 178.636108 3697.639893 181.301773 1594.609985 187.673904 1372.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017390297 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)N(C)C)c(C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-10(9(2)7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=LSRGKRNRJCBSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390297 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390297 SCANS=34511 72.045174 17110.429688 72.238289 1280.089966 76.379227 1013.700012 79.054787 1246.160034 80.747803 1227.410034 82.599327 1034.170044 91.054443 1675.209961 92.549049 2032.77002 103.054649 1264.5 105.070343 97338.960938 105.07634 1368.079956 105.077766 1894.469971 107.07917 2415.25 107.085938 28736.75 123.080719 2010.060059 133.064941 39682.371094 133.074799 1645.800049 149.099335 1879.900024 178.088562 1639.170044 178.122574 169608.28125 178.156036 2128.030029 178.636261 1634.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017390298 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)N(C)C)c(C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-10(9(2)7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=LSRGKRNRJCBSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390298 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390298 SCANS=34512 54.101398 1036.939941 55.631721 1230.609985 55.791531 1084.77002 58.066051 1813.51001 59.361549 1237.310059 60.508282 1134.469971 61.999191 1262.939941 62.636009 1118.040039 63.862572 1205.810059 66.722847 1378.199951 70.923157 1261.709961 72.045219 487299.4375 72.053329 2783.77002 77.03949 1390.290039 79.054916 6436.430176 81.642822 1241.290039 82.700401 1182.26001 83.115387 1212.380005 84.521553 1147.150024 84.938118 1332.319946 88.414772 1180.300049 91.05455 1551.589966 92.548592 5546.330078 92.555008 2545.77002 95.049667 2054.97998 103.054947 3868.850098 105.070351 160317.765625 105.077721 2609.219971 107.086128 15559.360352 111.102119 1461.150024 115.334419 1403.800049 123.080727 27854.029297 123.089607 1377.689941 133.037888 2262.800049 133.064957 756067.75 133.07402 17290.669922 133.082794 2213.530029 133.086182 5407.339844 138.067383 2186.570068 178.089798 8991.44043 178.12265 1273739.875 178.15509 10116.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390299 PEPMASS=178.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)N(C)C)c(C)c1 INCHI=InChI=1S/C11H15NO/c1-8-5-6-10(9(2)7-8)11(13)12(3)4/h5-7H,1-4H3 INCHIAUX=LSRGKRNRJCBSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390299 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390299 SCANS=34513 51.477619 1192.130005 67.751717 1165.140015 72.045219 424483.8125 72.053421 2109.959961 77.039574 2419.679932 79.054893 6951.22998 91.055061 2870.679932 92.551422 2851.98999 95.04969 2562.379883 103.054817 7025.799805 105.063087 1971.060059 105.070343 75305.851562 107.086067 8986.379883 108.040169 1602.75 110.237808 1441.189941 119.049393 1933.48999 123.073608 1382.0 123.080704 96940.117188 133.044571 5389.839844 133.056885 12386.839844 133.064987 893697.25 133.075836 38614.128906 133.086578 5634.560059 133.104019 1810.199951 149.100113 1582.900024 178.053879 2058.840088 178.090485 7673.950195 178.097778 7370.009766 178.110519 19075.050781 178.12265 1206395.25 178.155914 8884.5 178.18277 2099.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390300 PEPMASS=272.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_flurbiprofen (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO/c1-12(17(20)19(2)3)14-9-10-15(16(18)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=GEGRTLDEDVSYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390300 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390300 SCANS=34514 61.789291 1244.300049 92.5522 7269.160156 105.847557 1721.780029 129.102219 10017.459961 134.966003 1288.400024 137.096268 1545.280029 138.985336 1213.650024 140.205612 1499.189941 149.09584 1875.170044 153.069748 2281.77002 156.138657 8752.889648 177.069702 2813.090088 178.078079 17885.230469 179.085587 36843.929688 183.060242 5412.390137 184.068176 14218.700195 197.077469 7249.379883 199.053177 2706.090088 199.091797 142768.15625 201.196045 4984.149902 213.207611 2664.179932 225.095688 1584.800049 227.082062 3265.600098 237.18454 1768.890015 272.144165 84449.6875 272.233185 2084.399902 END IONS BEGIN IONS TITLE=CCMSLIB00017390301 PEPMASS=272.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_flurbiprofen (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO/c1-12(17(20)19(2)3)14-9-10-15(16(18)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=GEGRTLDEDVSYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390301 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390301 SCANS=34515 52.083801 1571.310059 56.19622 1407.76001 62.29018 1372.72998 65.126953 1552.339966 67.375069 1405.430054 67.511803 1356.319946 68.035217 1592.329956 72.045326 7985.009766 72.081581 8092.790039 74.069672 1347.22998 75.231956 1368.0 83.439934 1368.469971 92.550331 11853.990234 95.085922 2013.25 100.076286 3102.780029 103.054749 2984.080078 121.04493 4170.060059 128.074432 1732.0 129.102554 9265.099609 153.070358 3662.98999 156.138397 10459.459961 159.060822 2202.590088 166.078415 3609.959961 171.060562 3710.98999 177.069977 10876.259766 178.065323 1194.819946 178.077652 88833.882812 179.08551 204047.59375 183.06044 34364.910156 183.075729 3080.159912 184.068283 80091.992188 184.085037 1931.910034 195.137024 2046.949951 197.07637 44254.730469 197.095963 5032.259766 199.053345 7815.02002 199.091797 838521.75 201.196228 6029.990234 207.091385 2100.72998 212.06308 3090.179932 227.082855 3136.540039 230.140701 2377.610107 237.184998 3638.389893 272.144318 685152.5 272.225708 2482.199951 272.258698 4521.049805 272.293915 13572.860352 END IONS BEGIN IONS TITLE=CCMSLIB00017390302 PEPMASS=272.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_flurbiprofen (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO/c1-12(17(20)19(2)3)14-9-10-15(16(18)11-14)13-7-5-4-6-8-13/h4-12H,1-3H3 INCHIAUX=GEGRTLDEDVSYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390302 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390302 SCANS=34516 58.243118 1329.790039 68.034767 2320.850098 72.045273 4367.370117 72.081589 11970.849609 77.039993 2151.149902 81.590927 1401.540039 92.550583 5054.160156 100.076401 2016.630005 102.203781 1822.790039 103.054672 4841.939941 121.04483 6366.790039 129.10231 7493.319824 151.940445 1998.439941 152.062485 2963.48999 153.069855 22897.710938 156.138046 9412.839844 159.06073 7930.899902 165.069962 4983.890137 166.077682 7720.310059 171.060104 7012.509766 172.953995 1764.630005 173.076431 11107.070312 174.159912 1739.290039 177.06987 25665.330078 178.077621 164179.203125 178.581772 1600.109985 179.085526 360419.71875 179.823349 1879.199951 181.101379 3094.699951 183.060516 58494.75 183.072723 1033.290039 184.068283 155630.953125 185.076996 3276.949951 195.080902 2737.659912 196.068268 3708.97998 197.076614 71790.78125 197.095718 11902.049805 198.083801 2367.48999 199.053589 9771.0 199.091782 1418095.875 199.121216 6623.0 199.130295 10004.080078 201.10759 4639.52002 201.126129 2055.370117 201.196182 4098.100098 207.091537 4603.660156 211.079514 2979.060059 212.062881 3830.550049 224.087067 3088.540039 225.09433 6494.359863 226.102524 3577.860107 254.134277 2894.51001 254.246902 2407.98999 255.159393 1753.780029 272.144318 751726.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390303 PEPMASS=548.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3a, 7k, 12k_Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H49NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-24,29,33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,29+,30+,31-/m1/s1 INCHIAUX=XLMSAKNGWCRARV-JSYLCWDMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390303 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390303 SCANS=34517 55.055092 5910.990234 57.034069 6540.629883 58.442921 4445.689941 60.078739 6010.609863 60.08157 69318.601562 60.489422 3889.820068 60.925049 12987.830078 60.928501 105428.703125 60.937519 4381.390137 65.105927 4070.649902 67.054787 15216.769531 79.054619 14473.160156 81.070419 24843.490234 82.298073 4252.189941 83.049591 7143.180176 83.085968 8916.209961 84.081306 8457.30957 85.028923 241700.71875 85.065117 8126.899902 91.054688 15659.870117 92.547684 11826.660156 92.553574 10004.570312 93.070267 41951.050781 95.049217 7048.370117 95.085876 60882.171875 97.06472 6480.819824 99.044327 5438.850098 101.059959 13920.969727 105.070259 40233.230469 107.08577 66928.671875 109.064957 14186.820312 109.101334 57966.03125 111.080643 8944.320312 112.075813 9780.639648 117.070068 11645.94043 118.760384 4672.0 119.085632 54090.039062 121.065109 11289.94043 121.101173 35815.671875 123.080544 13645.209961 125.095863 5310.189941 128.062469 5541.950195 129.06955 13342.69043 129.102219 61325.539062 131.085434 47292.359375 133.100998 44061.359375 135.080658 12787.230469 135.116776 17232.720703 137.086441 10095.200195 137.096115 13810.209961 139.110626 5322.290039 141.069473 8714.339844 143.085312 40011.75 144.101761 82762.289062 145.065262 5901.390137 145.101166 64566.050781 147.08046 16698.349609 147.116623 60057.839844 149.096054 22422.179688 149.132965 5321.220215 151.111359 7806.740234 154.077637 6436.759766 155.085129 37618.75 156.092804 9377.740234 157.049454 80296.4375 157.062912 10931.0 157.100693 57463.890625 159.080139 12151.209961 159.116577 78160.492188 161.09613 13649.610352 161.132202 15398.94043 163.111526 40225.390625 165.127457 6257.850098 169.100815 54039.761719 170.108353 7417.950195 171.080643 13991.44043 171.116531 41246.828125 173.096191 16115.969727 173.131775 26147.369141 175.111725 18827.550781 175.698761 5768.379883 177.127304 17968.830078 181.101181 24007.679688 182.109085 5900.470215 183.116547 48422.359375 185.096344 7220.490234 185.132538 50903.460938 187.112259 13655.459961 187.148148 22156.439453 189.127274 9148.049805 191.106415 5665.649902 193.101135 10712.219727 193.121902 10730.280273 194.108276 6319.899902 195.116516 58911.230469 196.124634 11086.790039 197.132294 65900.203125 199.111374 11652.089844 199.147705 31560.279297 201.128052 17185.890625 201.164566 16932.300781 205.122147 7389.689941 207.116364 13424.349609 209.132355 42458.53125 211.147552 86657.492188 213.127625 32989.800781 213.1633 13491.650391 215.141861 25607.230469 217.158722 10111.69043 221.13269 15945.799805 221.255112 5193.850098 223.113327 6132.700195 223.148285 28329.439453 225.12735 23187.019531 225.163589 21692.910156 227.141922 24392.070312 227.179504 10094.139648 229.158569 37843.859375 231.137909 13519.549805 231.174957 6237.600098 233.132156 6048.450195 235.14827 20432.789062 237.127136 7283.660156 237.163605 37617.871094 239.142639 9081.780273 239.179642 20610.960938 241.121704 19060.839844 241.159088 19076.550781 243.136703 34016.089844 243.175308 6133.77002 245.15451 7754.879883 247.149048 8226.990234 249.164551 23279.119141 251.124359 10197.150391 251.14682 7429.109863 251.179214 28995.279297 253.158279 10115.679688 255.136948 8403.150391 255.173981 20298.910156 257.153381 20191.140625 257.191711 10511.410156 259.131775 7848.930176 261.1651 7671.339844 263.178467 10178.540039 265.157684 5786.700195 267.175964 11463.139648 269.153442 10578.650391 269.189148 10051.019531 277.158447 5557.22998 277.195862 5417.410156 279.174469 6754.069824 279.209412 5942.540039 291.176208 9642.400391 291.210327 16920.720703 293.189819 20071.570312 295.168243 8134.950195 295.240814 8252.709961 297.18338 6959.660156 305.225494 134185.578125 309.186646 8914.820312 309.221893 18911.419922 311.199097 12222.799805 315.210327 21852.119141 323.236359 155238.265625 333.22052 105152.71875 341.24826 17487.75 351.19809 5846.330078 351.231171 310902.71875 351.274841 8909.049805 369.241821 124773.3125 387.25296 9706.389648 414.333435 5647.089844 425.266602 6387.990234 432.34787 21007.919922 435.25235 29298.900391 453.262939 33363.898438 471.272583 18434.050781 477.405853 36416.699219 530.869568 5667.470215 548.179077 16275.459961 548.357483 2018327.375 548.426636 59078.230469 END IONS BEGIN IONS TITLE=CCMSLIB00017390304 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390304 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390304 SCANS=34518 57.476471 892.359985 58.06591 2937.23999 60.081581 15102.75 84.960258 1542.689941 85.0289 13928.599609 85.065147 1191.030029 88.039818 5083.399902 89.043022 4256.47998 92.549118 2238.620117 98.290497 1324.079956 102.091713 14266.480469 103.039261 41625.148438 114.115021 1406.660034 116.070763 9461.799805 116.090248 1748.569946 117.074257 18174.980469 117.091942 1512.160034 123.091599 3208.409912 131.10791 2452.97998 143.117706 4861.350098 148.607986 1393.01001 150.240814 1220.829956 153.171173 1282.209961 162.112228 180446.921875 162.131363 8271.44043 170.165039 1696.869995 END IONS BEGIN IONS TITLE=CCMSLIB00017390305 PEPMASS=550.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3a, 7a-dihydroxy-12-keto-cholanoic-acid_Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-25,29,33-34H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=FGLHHOKGIVMWPD-DKBBRTFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390305 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390305 SCANS=34519 60.081249 120213.773438 67.771492 30116.109375 70.094193 33566.660156 72.30719 38191.960938 74.472557 31665.560547 81.070198 40148.691406 85.028717 365904.8125 90.721474 33474.03125 91.864662 61191.039062 93.070374 56287.640625 95.085472 68932.898438 103.739326 41036.671875 105.070084 79990.453125 107.085999 56532.75 107.27317 34144.558594 119.085869 50356.621094 120.715637 46725.800781 121.101982 39289.71875 144.10199 67758.710938 145.101334 99406.453125 147.116821 63447.609375 157.050476 43535.679688 159.116928 57631.609375 201.945953 36249.808594 213.164795 48266.851562 227.142944 47919.191406 252.117554 42779.910156 262.962708 51285.820312 307.245056 46680.300781 352.488403 40430.25 353.247925 79611.523438 437.268799 54916.78125 550.373413 451499.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017390306 PEPMASS=341.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=4-Hydroxy-3-nitrophenylacetic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)Cc1ccc(O)c([N+](=O)[O-])c1 INCHI=InChI=1S/C15H20N2O7/c1-17(2,3)9-11(8-14(19)20)24-15(21)7-10-4-5-13(18)12(6-10)16(22)23/h4-6,11H,7-9H2,1-3H3,(H-,18,19,20) INCHIAUX=YXURNQGBDWZVOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390306 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390306 SCANS=34520 50.451389 3651.77002 51.36554 3188.100098 54.050579 3517.919922 56.433331 3085.290039 57.034321 15625.030273 58.06601 10997.05957 60.081612 126455.117188 76.510208 3593.310059 84.081306 16711.669922 85.028976 1396526.125 92.547607 7995.709961 92.553589 9724.769531 93.034126 8656.269531 103.039497 5186.22998 106.041931 5913.799805 122.083633 9384.209961 123.092293 24142.679688 124.095268 13434.75 129.078583 10816.469727 129.095139 3645.340088 129.102249 146822.8125 134.0233 7411.290039 144.101776 137989.65625 145.073334 21494.460938 146.076569 14157.469727 152.034058 187841.375 156.006271 10103.589844 157.009033 8707.790039 168.028976 33415.390625 198.110382 25517.080078 199.119232 7024.120117 202.105301 15230.419922 211.189087 4129.0 219.190384 3873.51001 230.10022 5454.640137 231.107742 4358.430176 252.082245 12200.580078 257.111359 14379.139648 266.101837 8343.540039 267.105316 79753.789062 279.092712 17228.640625 282.060089 96786.273438 296.123535 31227.429688 341.133789 1060200.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390307 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390307 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390307 SCANS=34521 50.614689 803.299988 50.905762 794.190002 51.466309 800.049988 52.832088 985.390015 60.081451 2970.219971 71.490967 969.690002 77.079018 880.76001 82.065239 1352.670044 84.081322 19389.460938 85.028954 8375.530273 88.075912 2705.679932 92.550323 2594.439941 94.065376 1539.439941 99.044296 5065.310059 102.091637 3616.719971 103.039391 9726.009766 105.82074 963.200012 112.076103 6583.629883 114.503754 1093.609985 117.054771 18204.470703 130.086288 2915.540039 144.10173 17376.080078 151.095047 1073.23999 162.112366 77473.179688 162.127213 5129.700195 167.260101 1152.630005 END IONS BEGIN IONS TITLE=CCMSLIB00017390308 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390308 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390308 SCANS=34522 57.03437 19042.410156 58.066368 17009.289062 59.074108 8659.389648 60.081619 315030.875 61.029179 1375.810059 84.081444 4319.310059 84.960274 38883.410156 85.028976 309276.15625 92.550331 2332.620117 101.071297 3542.5 102.091713 301226.375 102.970734 14619.370117 103.02504 6606.370117 103.028374 4760.069824 103.039322 978059.875 103.053452 6408.430176 103.057541 2326.290039 111.091927 4985.629883 115.916267 1833.98999 116.972061 5559.77002 117.055008 3485.439941 117.97979 5311.629883 120.981247 13598.820312 121.049713 10672.179688 125.986191 1815.02002 126.39592 1488.780029 130.086487 1940.689941 132.966553 2237.679932 133.123138 2231.290039 134.012985 1811.880005 134.884094 1524.48999 138.99118 2987.070068 143.99678 6940.72998 144.064941 1721.890015 144.101898 2315.790039 145.098083 2095.189941 148.11586 2367.290039 154.133835 13255.910156 162.00676 3060.929932 162.053162 2985.830078 162.067551 4311.97998 162.084045 20204.150391 162.11232 3723466.0 162.134094 20337.529297 162.140762 25194.980469 162.14888 10763.870117 162.164703 3300.719971 170.165192 10241.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390317 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390317 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390317 SCANS=34531 57.034389 37267.289062 58.0634 4416.600098 58.066441 37673.121094 59.0742 20550.310547 60.081638 730932.4375 60.086632 3221.889893 60.08794 4733.600098 61.029282 4316.180176 77.847733 2486.22998 80.348877 2315.560059 84.960388 15118.830078 85.024788 8430.599609 85.028992 676249.0 92.549171 5385.97998 102.077766 3803.179932 102.091751 692350.25 102.970901 3454.709961 103.021301 5716.0 103.025124 15631.019531 103.03936 2311433.75 111.113007 2681.5 114.169197 2808.149902 121.049767 15314.950195 143.997009 4502.52002 162.059357 10413.519531 162.068573 11863.219727 162.076111 25872.390625 162.084259 69918.140625 162.090118 68814.226562 162.11235 9620929.0 162.13504 42673.820312 162.14064 71077.6875 162.148911 19570.5 162.156555 11147.049805 END IONS BEGIN IONS TITLE=CCMSLIB00017390318 PEPMASS=385.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_mesaconic acid_Acetyl-L-Carnitine (known isomers: 2; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C19H36N4O4/c1-22(2)17(25)14-12-10-8-6-4-5-7-9-11-13-16(24)21-19(20)23(3)15-18(26)27/h4-15H2,1-3H3,(H,26,27)(H2,20,21,24) INCHIAUX=GQCMQTPLQYFUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390318 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390318 SCANS=34532 52.43824 1250.430054 55.52935 1395.780029 58.06604 10368.540039 65.281151 1361.23999 70.211121 1319.920044 72.044922 7663.109863 72.081352 1785.550049 73.076607 2021.72998 73.089493 2313.73999 76.057877 1377.699951 76.319733 1314.859985 84.081047 5590.089844 84.221153 1483.030029 86.09684 6985.72998 88.373657 1525.349976 92.552177 3533.550049 100.099983 3734.600098 114.091721 9018.519531 126.0914 4689.490234 127.086777 3902.590088 128.094894 3431.639893 129.092331 2710.689941 129.102219 109229.9375 129.112152 3525.719971 138.055038 1761.23999 138.127502 6208.810059 143.117935 20362.699219 145.097 205624.3125 152.020859 1828.0 154.085968 10091.070312 166.086044 17539.800781 168.101318 2271.189941 168.137802 6329.660156 184.133667 7575.0 185.292694 2002.619995 196.133087 66136.140625 198.148834 3877.340088 212.164261 19849.0 223.179504 3596.840088 224.163681 2196.669922 239.211227 5732.669922 241.189682 10020.259766 253.190414 25142.789062 255.207458 3389.290039 257.221649 40775.621094 269.221466 14570.889648 301.812347 1758.97998 305.159698 1999.040039 314.243439 5980.879883 314.279327 12351.44043 324.226959 24743.880859 385.277802 4421.0 385.318359 4160.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390319 PEPMASS=315.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_azelic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)N(CC(=O)O)C(=N)N INCHI=InChI=1S/C14H26N4O4/c1-17(2)11(19)8-6-4-3-5-7-9-12(20)18(14(15)16)10-13(21)22/h3-10H2,1-2H3,(H3,15,16)(H,21,22) INCHIAUX=KHALQEODFQVYCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390319 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390319 SCANS=34533 52.31358 1320.089966 53.7304 1362.660034 56.013939 3456.75 56.050331 4054.449951 58.065971 159795.484375 58.068489 2558.280029 64.939232 1702.560059 70.065712 1627.359985 72.045113 129035.421875 72.048553 1403.72998 72.081596 2359.090088 82.029404 2710.75 84.044922 17473.199219 84.081329 12300.820312 86.096947 17327.619141 88.076248 5717.149902 92.548233 6058.47998 92.554512 3376.580078 93.013893 1627.920044 98.060387 26615.339844 102.413673 1623.410034 110.060303 2296.48999 115.086937 2301.679932 126.018417 11946.849609 126.054962 302442.6875 127.050163 8462.759766 127.086433 13539.30957 129.102234 51124.890625 130.106018 3561.73999 134.129211 1687.300049 138.054321 2780.590088 141.065582 32586.869141 141.10231 2951.48999 142.133652 7445.680176 143.044907 11001.19043 143.117477 16368.139648 153.065659 19640.240234 154.049591 39011.839844 154.133194 2331.52002 155.04483 2214.199951 155.117569 2239.860107 156.149353 4433.5 160.144287 4493.740234 167.081253 63915.699219 169.096909 49815.25 171.076279 9728.780273 173.055481 3490.22998 181.096802 114463.546875 181.113174 3847.23999 182.128967 3500.199951 183.076218 99984.179688 187.191055 2653.73999 198.12355 53500.300781 199.107147 44903.320312 209.091217 8289.919922 225.087158 3868.330078 226.118332 25356.25 226.15358 3871.52002 228.133865 204195.0 244.128845 14148.540039 244.165024 10347.679688 246.488724 2237.159912 252.133972 4886.319824 254.149368 742961.5 254.203613 4779.109863 270.145447 5522.359863 270.171356 4797.959961 297.121582 2517.649902 297.191528 462915.84375 297.217072 9036.370117 315.163452 2127.290039 315.20166 125480.570312 315.280487 8228.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390320 PEPMASS=315.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_suberic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C14H26N4O4/c1-17(2)12(20)9-7-5-4-6-8-11(19)16-14(15)18(3)10-13(21)22/h4-10H2,1-3H3,(H,21,22)(H2,15,16,19) INCHIAUX=WJIZMSPTJYTSJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390320 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390320 SCANS=34534 52.31358 1320.089966 53.7304 1362.660034 56.013939 3456.75 56.050331 4054.449951 58.065971 159795.484375 58.068489 2558.280029 64.939232 1702.560059 70.065712 1627.359985 72.045113 129035.421875 72.048553 1403.72998 72.081596 2359.090088 82.029404 2710.75 84.044922 17473.199219 84.081329 12300.820312 86.096947 17327.619141 88.076248 5717.149902 92.548233 6058.47998 92.554512 3376.580078 93.013893 1627.920044 98.060387 26615.339844 102.413673 1623.410034 110.060303 2296.48999 115.086937 2301.679932 126.018417 11946.849609 126.054962 302442.6875 127.050163 8462.759766 127.086433 13539.30957 129.102234 51124.890625 130.106018 3561.73999 134.129211 1687.300049 138.054321 2780.590088 141.065582 32586.869141 141.10231 2951.48999 142.133652 7445.680176 143.044907 11001.19043 143.117477 16368.139648 153.065659 19640.240234 154.049591 39011.839844 154.133194 2331.52002 155.04483 2214.199951 155.117569 2239.860107 156.149353 4433.5 160.144287 4493.740234 167.081253 63915.699219 169.096909 49815.25 171.076279 9728.780273 173.055481 3490.22998 181.096802 114463.546875 181.113174 3847.23999 182.128967 3500.199951 183.076218 99984.179688 187.191055 2653.73999 198.12355 53500.300781 199.107147 44903.320312 209.091217 8289.919922 225.087158 3868.330078 226.118332 25356.25 226.15358 3871.52002 228.133865 204195.0 244.128845 14148.540039 244.165024 10347.679688 246.488724 2237.159912 252.133972 4886.319824 254.149368 742961.5 254.203613 4779.109863 270.145447 5522.359863 270.171356 4797.959961 297.121582 2517.649902 297.191528 462915.84375 297.217072 9036.370117 315.163452 2127.290039 315.20166 125480.570312 315.280487 8228.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390321 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Creatine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C(=N)N)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N4O4/c1-19(2)14(22)12-20(16(17)18)13(21)10-8-6-4-3-5-7-9-11-15(23)24/h3-12H2,1-2H3,(H3,17,18)(H,23,24) INCHIAUX=LKAMLLVDMDHTDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390321 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390321 SCANS=34535 52.783821 1222.079956 68.551567 1317.469971 70.84005 1289.900024 86.060623 17874.960938 92.551147 3077.620117 100.050751 5025.459961 102.12793 5216.470215 108.494591 1444.030029 115.075371 8114.680176 115.770393 1488.050049 119.430763 1359.160034 127.635033 1405.619995 128.10704 18305.339844 143.070389 10519.139648 171.402069 1479.75 181.474426 1399.109985 242.113007 25116.230469 256.694031 1475.810059 292.537842 1660.140015 326.982849 1501.069946 343.234283 11127.950195 343.375519 2808.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017390322 PEPMASS=385.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_tridecanedioic acid_Acetyl-L-Carnitine (known isomers: 2; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C)C(=N)NC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N4O4/c1-22(2)17(25)15-23(3)19(20)21-16(24)13-11-9-7-5-4-6-8-10-12-14-18(26)27/h4-15H2,1-3H3,(H,26,27)(H2,20,21,24) INCHIAUX=DIMOUGRXOIQIHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390322 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390322 SCANS=34536 52.43824 1250.430054 55.52935 1395.780029 58.06604 10368.540039 65.281151 1361.23999 70.211121 1319.920044 72.044922 7663.109863 72.081352 1785.550049 73.076607 2021.72998 73.089493 2313.73999 76.057877 1377.699951 76.319733 1314.859985 84.081047 5590.089844 84.221153 1483.030029 86.09684 6985.72998 88.373657 1525.349976 92.552177 3533.550049 100.099983 3734.600098 114.091721 9018.519531 126.0914 4689.490234 127.086777 3902.590088 128.094894 3431.639893 129.092331 2710.689941 129.102219 109229.9375 129.112152 3525.719971 138.055038 1761.23999 138.127502 6208.810059 143.117935 20362.699219 145.097 205624.3125 152.020859 1828.0 154.085968 10091.070312 166.086044 17539.800781 168.101318 2271.189941 168.137802 6329.660156 184.133667 7575.0 185.292694 2002.619995 196.133087 66136.140625 198.148834 3877.340088 212.164261 19849.0 223.179504 3596.840088 224.163681 2196.669922 239.211227 5732.669922 241.189682 10020.259766 253.190414 25142.789062 255.207458 3389.290039 257.221649 40775.621094 269.221466 14570.889648 301.812347 1758.97998 305.159698 1999.040039 314.243439 5980.879883 314.279327 12351.44043 324.226959 24743.880859 385.277802 4421.0 385.318359 4160.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390323 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_sebacic-acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C16H30N4O4/c1-19(2)14(22)11-9-7-5-4-6-8-10-13(21)18-16(17)20(3)12-15(23)24/h4-12H2,1-3H3,(H,23,24)(H2,17,18,21) INCHIAUX=HMYGEIMFQFKFDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390323 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390323 SCANS=34537 52.783821 1222.079956 68.551567 1317.469971 70.84005 1289.900024 86.060623 17874.960938 92.551147 3077.620117 100.050751 5025.459961 102.12793 5216.470215 108.494591 1444.030029 115.075371 8114.680176 115.770393 1488.050049 119.430763 1359.160034 127.635033 1405.619995 128.10704 18305.339844 143.070389 10519.139648 171.402069 1479.75 181.474426 1399.109985 242.113007 25116.230469 256.694031 1475.810059 292.537842 1660.140015 326.982849 1501.069946 343.234283 11127.950195 343.375519 2808.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017390324 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_sebacic-acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C)C(=N)NC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N4O4/c1-19(2)14(22)12-20(3)16(17)18-13(21)10-8-6-4-5-7-9-11-15(23)24/h4-12H2,1-3H3,(H,23,24)(H2,17,18,21) INCHIAUX=DBTXJLHHOFSRRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390324 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390324 SCANS=34538 52.783821 1222.079956 68.551567 1317.469971 70.84005 1289.900024 86.060623 17874.960938 92.551147 3077.620117 100.050751 5025.459961 102.12793 5216.470215 108.494591 1444.030029 115.075371 8114.680176 115.770393 1488.050049 119.430763 1359.160034 127.635033 1405.619995 128.10704 18305.339844 143.070389 10519.139648 171.402069 1479.75 181.474426 1399.109985 242.113007 25116.230469 256.694031 1475.810059 292.537842 1660.140015 326.982849 1501.069946 343.234283 11127.950195 343.375519 2808.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017390325 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 8; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C(=N)N)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N4O4/c1-20(2)15(23)13-21(17(18)19)14(22)11-9-7-5-3-4-6-8-10-12-16(24)25/h3-13H2,1-2H3,(H3,18,19)(H,24,25) INCHIAUX=PDVSRALRKGVZQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390325 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390325 SCANS=34539 56.01413 4440.810059 56.050331 24786.369141 57.07061 2009.099976 58.06599 51451.578125 58.068901 2636.709961 63.77602 1883.560059 70.06591 2660.600098 72.045082 25502.199219 72.920059 1623.680054 78.456429 1874.23999 84.044991 7137.779785 84.08136 42348.960938 86.091667 3911.149902 86.096977 130967.703125 89.844818 1704.800049 90.977188 7685.060059 92.552811 9799.480469 98.060623 7032.209961 100.039673 5753.930176 103.122627 2513.399902 107.085297 2078.899902 110.060043 2338.560059 110.096672 3691.620117 112.07608 7196.069824 113.083778 2674.030029 114.092239 1770.02002 124.075684 4636.950195 124.111931 2514.879883 126.055054 4973.290039 126.091232 5123.629883 127.08667 3184.860107 128.10704 177665.390625 129.082214 10563.0 129.086212 6449.149902 129.102249 1318372.125 129.122086 9345.610352 130.105774 3161.889893 138.0914 6175.290039 139.075241 3870.919922 140.070312 3302.73999 140.106735 6926.330078 142.049759 10422.490234 154.086823 3442.550049 155.117783 3150.550049 156.066727 3463.27002 156.101761 674502.6875 156.137451 7881.890137 156.149506 3679.600098 157.132965 4443.189941 158.140915 3324.929932 166.086136 3294.01001 167.081039 11201.040039 168.1017 76541.773438 170.116943 3202.070068 171.076202 4616.620117 172.09642 13693.660156 172.143707 8063.029785 174.160446 9009.259766 176.115036 3186.629883 181.097244 4199.799805 182.117386 4008.149902 183.149246 5143.850098 184.097061 19157.400391 184.133011 73911.140625 190.131683 2254.689941 196.13295 12357.320312 197.092224 4498.410156 197.165604 1967.939941 198.148788 5984.470215 210.147629 3069.860107 211.143646 8317.450195 211.179337 8831.980469 212.164001 3802.139893 213.159393 76553.8125 217.081268 3942.580078 220.933655 9681.0 223.179642 4066.679932 227.102234 37713.011719 229.154907 54149.339844 229.190674 67963.671875 239.138733 4528.759766 241.153168 7336.939941 241.190536 122427.148438 242.149536 8294.969727 244.746353 2104.550049 247.152634 3449.620117 272.1604 26687.630859 286.211456 79171.359375 286.247681 97172.796875 286.278351 2250.830078 296.195831 7184.620117 304.588989 2058.26001 312.188721 4740.109863 312.221893 4019.639893 332.979034 2063.389893 357.247345 100926.453125 357.282684 9801.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017390326 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Creatine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 8; isobaric peaks: 0)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C)C(=N)NC(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N4O4/c1-20(2)15(23)13-21(3)17(18)19-14(22)11-9-7-5-4-6-8-10-12-16(24)25/h4-13H2,1-3H3,(H,24,25)(H2,18,19,22) INCHIAUX=BVLBPEMWMWFPFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390326 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390326 SCANS=34540 56.01413 4440.810059 56.050331 24786.369141 57.07061 2009.099976 58.06599 51451.578125 58.068901 2636.709961 63.77602 1883.560059 70.06591 2660.600098 72.045082 25502.199219 72.920059 1623.680054 78.456429 1874.23999 84.044991 7137.779785 84.08136 42348.960938 86.091667 3911.149902 86.096977 130967.703125 89.844818 1704.800049 90.977188 7685.060059 92.552811 9799.480469 98.060623 7032.209961 100.039673 5753.930176 103.122627 2513.399902 107.085297 2078.899902 110.060043 2338.560059 110.096672 3691.620117 112.07608 7196.069824 113.083778 2674.030029 114.092239 1770.02002 124.075684 4636.950195 124.111931 2514.879883 126.055054 4973.290039 126.091232 5123.629883 127.08667 3184.860107 128.10704 177665.390625 129.082214 10563.0 129.086212 6449.149902 129.102249 1318372.125 129.122086 9345.610352 130.105774 3161.889893 138.0914 6175.290039 139.075241 3870.919922 140.070312 3302.73999 140.106735 6926.330078 142.049759 10422.490234 154.086823 3442.550049 155.117783 3150.550049 156.066727 3463.27002 156.101761 674502.6875 156.137451 7881.890137 156.149506 3679.600098 157.132965 4443.189941 158.140915 3324.929932 166.086136 3294.01001 167.081039 11201.040039 168.1017 76541.773438 170.116943 3202.070068 171.076202 4616.620117 172.09642 13693.660156 172.143707 8063.029785 174.160446 9009.259766 176.115036 3186.629883 181.097244 4199.799805 182.117386 4008.149902 183.149246 5143.850098 184.097061 19157.400391 184.133011 73911.140625 190.131683 2254.689941 196.13295 12357.320312 197.092224 4498.410156 197.165604 1967.939941 198.148788 5984.470215 210.147629 3069.860107 211.143646 8317.450195 211.179337 8831.980469 212.164001 3802.139893 213.159393 76553.8125 217.081268 3942.580078 220.933655 9681.0 223.179642 4066.679932 227.102234 37713.011719 229.154907 54149.339844 229.190674 67963.671875 239.138733 4528.759766 241.153168 7336.939941 241.190536 122427.148438 242.149536 8294.969727 244.746353 2104.550049 247.152634 3449.620117 272.1604 26687.630859 286.211456 79171.359375 286.247681 97172.796875 286.278351 2250.830078 296.195831 7184.620117 304.588989 2058.26001 312.188721 4740.109863 312.221893 4019.639893 332.979034 2063.389893 357.247345 100926.453125 357.282684 9801.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017390327 PEPMASS=315.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_suberic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C)C(=N)NC(=O)CCCCCCC(=O)O INCHI=InChI=1S/C14H26N4O4/c1-17(2)12(20)10-18(3)14(15)16-11(19)8-6-4-5-7-9-13(21)22/h4-10H2,1-3H3,(H,21,22)(H2,15,16,19) INCHIAUX=IMJFKDTZFJJOEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390327 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390327 SCANS=34541 52.31358 1320.089966 53.7304 1362.660034 56.013939 3456.75 56.050331 4054.449951 58.065971 159795.484375 58.068489 2558.280029 64.939232 1702.560059 70.065712 1627.359985 72.045113 129035.421875 72.048553 1403.72998 72.081596 2359.090088 82.029404 2710.75 84.044922 17473.199219 84.081329 12300.820312 86.096947 17327.619141 88.076248 5717.149902 92.548233 6058.47998 92.554512 3376.580078 93.013893 1627.920044 98.060387 26615.339844 102.413673 1623.410034 110.060303 2296.48999 115.086937 2301.679932 126.018417 11946.849609 126.054962 302442.6875 127.050163 8462.759766 127.086433 13539.30957 129.102234 51124.890625 130.106018 3561.73999 134.129211 1687.300049 138.054321 2780.590088 141.065582 32586.869141 141.10231 2951.48999 142.133652 7445.680176 143.044907 11001.19043 143.117477 16368.139648 153.065659 19640.240234 154.049591 39011.839844 154.133194 2331.52002 155.04483 2214.199951 155.117569 2239.860107 156.149353 4433.5 160.144287 4493.740234 167.081253 63915.699219 169.096909 49815.25 171.076279 9728.780273 173.055481 3490.22998 181.096802 114463.546875 181.113174 3847.23999 182.128967 3500.199951 183.076218 99984.179688 187.191055 2653.73999 198.12355 53500.300781 199.107147 44903.320312 209.091217 8289.919922 225.087158 3868.330078 226.118332 25356.25 226.15358 3871.52002 228.133865 204195.0 244.128845 14148.540039 244.165024 10347.679688 246.488724 2237.159912 252.133972 4886.319824 254.149368 742961.5 254.203613 4779.109863 270.145447 5522.359863 270.171356 4797.959961 297.121582 2517.649902 297.191528 462915.84375 297.217072 9036.370117 315.163452 2127.290039 315.20166 125480.570312 315.280487 8228.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390328 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 8; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)N(CC(=O)O)C(=N)N INCHI=InChI=1S/C17H32N4O4/c1-20(2)14(22)11-9-7-5-3-4-6-8-10-12-15(23)21(17(18)19)13-16(24)25/h3-13H2,1-2H3,(H3,18,19)(H,24,25) INCHIAUX=UQLHQYAAWSTXGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390328 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390328 SCANS=34542 56.01413 4440.810059 56.050331 24786.369141 57.07061 2009.099976 58.06599 51451.578125 58.068901 2636.709961 63.77602 1883.560059 70.06591 2660.600098 72.045082 25502.199219 72.920059 1623.680054 78.456429 1874.23999 84.044991 7137.779785 84.08136 42348.960938 86.091667 3911.149902 86.096977 130967.703125 89.844818 1704.800049 90.977188 7685.060059 92.552811 9799.480469 98.060623 7032.209961 100.039673 5753.930176 103.122627 2513.399902 107.085297 2078.899902 110.060043 2338.560059 110.096672 3691.620117 112.07608 7196.069824 113.083778 2674.030029 114.092239 1770.02002 124.075684 4636.950195 124.111931 2514.879883 126.055054 4973.290039 126.091232 5123.629883 127.08667 3184.860107 128.10704 177665.390625 129.082214 10563.0 129.086212 6449.149902 129.102249 1318372.125 129.122086 9345.610352 130.105774 3161.889893 138.0914 6175.290039 139.075241 3870.919922 140.070312 3302.73999 140.106735 6926.330078 142.049759 10422.490234 154.086823 3442.550049 155.117783 3150.550049 156.066727 3463.27002 156.101761 674502.6875 156.137451 7881.890137 156.149506 3679.600098 157.132965 4443.189941 158.140915 3324.929932 166.086136 3294.01001 167.081039 11201.040039 168.1017 76541.773438 170.116943 3202.070068 171.076202 4616.620117 172.09642 13693.660156 172.143707 8063.029785 174.160446 9009.259766 176.115036 3186.629883 181.097244 4199.799805 182.117386 4008.149902 183.149246 5143.850098 184.097061 19157.400391 184.133011 73911.140625 190.131683 2254.689941 196.13295 12357.320312 197.092224 4498.410156 197.165604 1967.939941 198.148788 5984.470215 210.147629 3069.860107 211.143646 8317.450195 211.179337 8831.980469 212.164001 3802.139893 213.159393 76553.8125 217.081268 3942.580078 220.933655 9681.0 223.179642 4066.679932 227.102234 37713.011719 229.154907 54149.339844 229.190674 67963.671875 239.138733 4528.759766 241.153168 7336.939941 241.190536 122427.148438 242.149536 8294.969727 244.746353 2104.550049 247.152634 3449.620117 272.1604 26687.630859 286.211456 79171.359375 286.247681 97172.796875 286.278351 2250.830078 296.195831 7184.620117 304.588989 2058.26001 312.188721 4740.109863 312.221893 4019.639893 332.979034 2063.389893 357.247345 100926.453125 357.282684 9801.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017390329 PEPMASS=315.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Creatine_azelic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CN(C(=N)N)C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C14H26N4O4/c1-17(2)12(20)10-18(14(15)16)11(19)8-6-4-3-5-7-9-13(21)22/h3-10H2,1-2H3,(H3,15,16)(H,21,22) INCHIAUX=IAPARQFPPJJCBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390329 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390329 SCANS=34543 52.31358 1320.089966 53.7304 1362.660034 56.013939 3456.75 56.050331 4054.449951 58.065971 159795.484375 58.068489 2558.280029 64.939232 1702.560059 70.065712 1627.359985 72.045113 129035.421875 72.048553 1403.72998 72.081596 2359.090088 82.029404 2710.75 84.044922 17473.199219 84.081329 12300.820312 86.096947 17327.619141 88.076248 5717.149902 92.548233 6058.47998 92.554512 3376.580078 93.013893 1627.920044 98.060387 26615.339844 102.413673 1623.410034 110.060303 2296.48999 115.086937 2301.679932 126.018417 11946.849609 126.054962 302442.6875 127.050163 8462.759766 127.086433 13539.30957 129.102234 51124.890625 130.106018 3561.73999 134.129211 1687.300049 138.054321 2780.590088 141.065582 32586.869141 141.10231 2951.48999 142.133652 7445.680176 143.044907 11001.19043 143.117477 16368.139648 153.065659 19640.240234 154.049591 39011.839844 154.133194 2331.52002 155.04483 2214.199951 155.117569 2239.860107 156.149353 4433.5 160.144287 4493.740234 167.081253 63915.699219 169.096909 49815.25 171.076279 9728.780273 173.055481 3490.22998 181.096802 114463.546875 181.113174 3847.23999 182.128967 3500.199951 183.076218 99984.179688 187.191055 2653.73999 198.12355 53500.300781 199.107147 44903.320312 209.091217 8289.919922 225.087158 3868.330078 226.118332 25356.25 226.15358 3871.52002 228.133865 204195.0 244.128845 14148.540039 244.165024 10347.679688 246.488724 2237.159912 252.133972 4886.319824 254.149368 742961.5 254.203613 4779.109863 270.145447 5522.359863 270.171356 4797.959961 297.121582 2517.649902 297.191528 462915.84375 297.217072 9036.370117 315.163452 2127.290039 315.20166 125480.570312 315.280487 8228.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390330 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Creatine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 6; isobaric peaks: 3)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)N(CC(=O)O)C(=N)N INCHI=InChI=1S/C16H30N4O4/c1-19(2)13(21)10-8-6-4-3-5-7-9-11-14(22)20(16(17)18)12-15(23)24/h3-12H2,1-2H3,(H3,17,18)(H,23,24) INCHIAUX=LNVAAPFNDJSZCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390330 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390330 SCANS=34544 52.783821 1222.079956 68.551567 1317.469971 70.84005 1289.900024 86.060623 17874.960938 92.551147 3077.620117 100.050751 5025.459961 102.12793 5216.470215 108.494591 1444.030029 115.075371 8114.680176 115.770393 1488.050049 119.430763 1359.160034 127.635033 1405.619995 128.10704 18305.339844 143.070389 10519.139648 171.402069 1479.75 181.474426 1399.109985 242.113007 25116.230469 256.694031 1475.810059 292.537842 1660.140015 326.982849 1501.069946 343.234283 11127.950195 343.375519 2808.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017390331 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Creatine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 8; isobaric peaks: 0)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C17H32N4O4/c1-20(2)15(23)12-10-8-6-4-5-7-9-11-14(22)19-17(18)21(3)13-16(24)25/h4-13H2,1-3H3,(H,24,25)(H2,18,19,22) INCHIAUX=LQAKXAYXLKYJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390331 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390331 SCANS=34545 56.01413 4440.810059 56.050331 24786.369141 57.07061 2009.099976 58.06599 51451.578125 58.068901 2636.709961 63.77602 1883.560059 70.06591 2660.600098 72.045082 25502.199219 72.920059 1623.680054 78.456429 1874.23999 84.044991 7137.779785 84.08136 42348.960938 86.091667 3911.149902 86.096977 130967.703125 89.844818 1704.800049 90.977188 7685.060059 92.552811 9799.480469 98.060623 7032.209961 100.039673 5753.930176 103.122627 2513.399902 107.085297 2078.899902 110.060043 2338.560059 110.096672 3691.620117 112.07608 7196.069824 113.083778 2674.030029 114.092239 1770.02002 124.075684 4636.950195 124.111931 2514.879883 126.055054 4973.290039 126.091232 5123.629883 127.08667 3184.860107 128.10704 177665.390625 129.082214 10563.0 129.086212 6449.149902 129.102249 1318372.125 129.122086 9345.610352 130.105774 3161.889893 138.0914 6175.290039 139.075241 3870.919922 140.070312 3302.73999 140.106735 6926.330078 142.049759 10422.490234 154.086823 3442.550049 155.117783 3150.550049 156.066727 3463.27002 156.101761 674502.6875 156.137451 7881.890137 156.149506 3679.600098 157.132965 4443.189941 158.140915 3324.929932 166.086136 3294.01001 167.081039 11201.040039 168.1017 76541.773438 170.116943 3202.070068 171.076202 4616.620117 172.09642 13693.660156 172.143707 8063.029785 174.160446 9009.259766 176.115036 3186.629883 181.097244 4199.799805 182.117386 4008.149902 183.149246 5143.850098 184.097061 19157.400391 184.133011 73911.140625 190.131683 2254.689941 196.13295 12357.320312 197.092224 4498.410156 197.165604 1967.939941 198.148788 5984.470215 210.147629 3069.860107 211.143646 8317.450195 211.179337 8831.980469 212.164001 3802.139893 213.159393 76553.8125 217.081268 3942.580078 220.933655 9681.0 223.179642 4066.679932 227.102234 37713.011719 229.154907 54149.339844 229.190674 67963.671875 239.138733 4528.759766 241.153168 7336.939941 241.190536 122427.148438 242.149536 8294.969727 244.746353 2104.550049 247.152634 3449.620117 272.1604 26687.630859 286.211456 79171.359375 286.247681 97172.796875 286.278351 2250.830078 296.195831 7184.620117 304.588989 2058.26001 312.188721 4740.109863 312.221893 4019.639893 332.979034 2063.389893 357.247345 100926.453125 357.282684 9801.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017390332 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390332 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390332 SCANS=34546 53.488121 3996.159912 54.918919 3625.540039 57.03434 39330.96875 58.066429 43226.128906 58.668079 4577.799805 59.07412 21000.570312 60.081619 859379.25 60.088001 5633.640137 61.029289 5443.439941 70.88311 3782.129883 78.791573 4755.959961 84.960281 36605.789062 85.028976 767583.4375 92.550987 13337.980469 98.060593 5516.339844 101.023354 7534.060059 102.091713 808329.8125 102.97065 8711.629883 103.025108 17264.570312 103.028442 17743.5 103.034058 47611.269531 103.039322 2697759.25 103.05352 13269.959961 105.966743 6071.0 114.956207 6725.879883 116.972473 9651.719727 117.980087 14685.139648 121.049728 14748.160156 129.158325 4543.25 131.033447 7228.180176 144.065216 18750.070312 162.045853 6052.209961 162.059784 12111.990234 162.067413 7408.950195 162.075836 87163.4375 162.083954 66817.726562 162.112335 11349405.0 162.134216 40344.460938 162.140869 76430.140625 162.148712 30681.810547 162.172577 13688.070312 END IONS BEGIN IONS TITLE=CCMSLIB00017390333 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390333 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390333 SCANS=34547 58.06612 1587.369995 60.078789 1337.0 60.081589 18727.970703 69.934937 1209.410034 70.507332 1039.319946 74.021683 1007.710022 85.028923 16635.039062 92.547783 1210.26001 92.552696 1866.069946 102.091652 16483.210938 103.039337 53778.46875 103.046242 2446.909912 106.723343 1095.030029 121.049637 1479.449951 138.992706 1810.030029 144.102615 1208.290039 162.112274 267904.8125 162.123291 5039.859863 END IONS BEGIN IONS TITLE=CCMSLIB00017390334 PEPMASS=270.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_kojic acid (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCc1cc(=O)c(O)co1 INCHI=InChI=1S/C13H19NO5/c1-14(2,3)6-4-5-13(17)19-8-10-7-11(15)12(16)9-18-10/h7,9H,4-6,8H2,1-3H3/p+1 INCHIAUX=LVWVPIZHJVULCB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390334 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390334 SCANS=34548 54.519951 1299.77002 59.830872 1397.380005 60.08152 13163.570312 67.018478 11931.360352 69.034073 15325.160156 71.702278 1575.800049 86.096786 1733.109985 87.044449 4619.22998 92.547157 3007.110107 92.552597 3677.429932 97.028664 164420.015625 111.091438 3014.439941 114.091553 2767.929932 115.086761 1478.189941 125.004257 5408.910156 125.023178 798599.25 125.037888 3186.939941 125.042229 5331.189941 128.106781 33765.769531 129.110092 3746.080078 140.117966 5755.220215 140.447754 1455.599976 141.121353 3493.419922 143.033447 11396.080078 146.118225 1492.109985 168.112473 2296.570068 170.164413 2336.070068 171.167862 1833.51001 210.158951 1732.689941 211.059708 20167.779297 211.163254 7546.459961 270.13269 600674.125 279.780975 1708.160034 END IONS BEGIN IONS TITLE=CCMSLIB00017390335 PEPMASS=270.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_kojic acid (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCc1cc(=O)c(O)co1 INCHI=InChI=1S/C13H19NO5/c1-14(2,3)6-4-5-13(17)19-8-10-7-11(15)12(16)9-18-10/h7,9H,4-6,8H2,1-3H3/p+1 INCHIAUX=LVWVPIZHJVULCB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390335 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390335 SCANS=34549 52.121651 1234.030029 60.081539 8676.379883 61.683128 1234.400024 67.018463 5350.850098 69.034157 13666.379883 70.037354 1800.76001 83.96312 1469.069946 86.096848 2496.659912 87.044472 2527.439941 92.54776 1866.97998 92.552513 2349.280029 97.028679 73209.117188 97.034157 1386.709961 97.084053 1902.47998 97.445877 1583.469971 125.004059 2290.01001 125.02317 375250.4375 126.091072 9558.259766 127.094704 7864.169922 128.106781 58501.371094 129.101898 1517.98999 129.110291 23733.349609 140.108139 1098.069946 140.117767 33143.621094 141.121582 32566.529297 143.033737 13082.169922 156.150635 1682.75 210.15918 12553.469727 211.059448 19592.740234 211.162766 48163.699219 262.165649 1722.930054 270.132721 328806.96875 270.231812 4414.459961 277.908875 1497.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390336 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H21NO4/c1-11(17)13-8-7-12(18)10-14(13)20-15(19)6-5-9-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/p+1 INCHIAUX=QQYKVXWSBZTNCR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390336 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390336 SCANS=34550 51.68832 1306.880005 54.898842 1267.069946 55.694561 1365.849976 56.133339 1142.51001 57.268688 1194.709961 60.08136 5267.310059 68.997482 1803.790039 69.034126 34770.359375 70.623207 1573.900024 73.19931 1297.199951 75.469307 1338.579956 79.054657 13936.650391 87.044434 2144.209961 89.03923 2863.580078 91.054253 2162.129883 92.54995 5101.799805 93.070068 2682.570068 95.049301 1884.540039 104.965538 1393.109985 105.070091 5438.549805 107.049263 100065.6875 107.055153 1387.910034 107.085472 8751.080078 109.101173 6676.970215 111.044167 1939.290039 119.920128 1379.829956 121.064339 2794.639893 123.044052 7918.609863 128.106293 3976.419922 129.069717 3357.040039 131.085297 7715.72998 133.064499 6176.47998 135.043777 23719.650391 135.080048 5968.390137 137.02298 7315.990234 137.05899 2711.01001 146.117294 17165.820312 147.080124 4427.109863 148.051392 1916.27002 149.059097 8991.280273 149.095642 17143.630859 150.859085 1560.880005 151.074738 4702.379883 153.054214 134061.0 159.080597 2023.199951 161.058502 3082.429932 162.067215 10384.980469 163.049835 26398.710938 175.074951 15995.570312 177.075119 2346.699951 177.090561 51921.808594 179.033401 4744.52002 179.069733 45327.570312 203.069733 93495.0 221.035812 3729.719971 221.080231 560823.4375 225.072479 1680.339966 235.107986 7551.819824 269.825073 1565.810059 279.606506 2075.939941 280.153473 438032.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390337 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H21NO4/c1-11(17)13-8-7-12(18)10-14(13)20-15(19)6-5-9-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/p+1 INCHIAUX=QQYKVXWSBZTNCR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390337 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390337 SCANS=34551 58.065788 5657.439941 62.220619 1414.819946 69.034142 3292.840088 71.049561 3746.810059 74.046097 1651.900024 77.03904 2767.560059 83.025627 1433.540039 84.081223 4391.759766 87.044441 16077.730469 91.05452 41418.710938 91.068604 1367.0 92.548431 3799.780029 92.553543 2118.919922 93.070023 13400.009766 95.049271 10046.139648 105.033539 4924.580078 105.04467 6715.339844 108.579208 1541.130005 114.08316 3585.659912 114.091316 107906.929688 114.099579 1673.52002 121.046356 6594.839844 121.050697 4195.919922 121.064651 953962.9375 121.082657 6166.689941 124.052597 1770.140015 128.752975 1727.619995 130.085968 76902.648438 130.095749 3684.459961 145.84967 1537.819946 147.950455 1936.23999 149.035477 2629.300049 149.059296 524876.875 151.038605 2874.669922 167.06987 3145.469971 194.11586 2035.119995 221.0793 2855.699951 280.153351 386359.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390338 PEPMASS=236.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_benzyl alcohol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCc1ccccc1 INCHI=InChI=1S/C14H22NO2/c1-15(2,3)11-7-10-14(16)17-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/q+1 INCHIAUX=AJFMNSRCGQEOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390338 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390338 SCANS=34552 57.267811 13750.839844 58.065929 62291.738281 59.040291 17179.919922 60.08139 20900.160156 62.240101 14415.709961 65.039177 52377.238281 67.728996 15067.730469 69.029327 15324.540039 70.645897 15809.480469 75.011147 15620.700195 84.075546 19150.150391 85.174477 15680.0 90.046852 16776.480469 91.029709 23470.980469 91.042747 125343.148438 91.045113 109675.757812 91.054573 18632902.0 91.063797 98756.039062 91.066467 123657.226562 91.07679 33572.078125 91.082603 19971.890625 92.548233 37392.550781 92.554123 30170.169922 107.52005 16832.900391 150.127213 244148.984375 177.090576 425184.1875 177.519928 17464.140625 182.635178 17098.640625 184.726074 18807.529297 236.114883 60513.621094 236.163727 8641074.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390339 PEPMASS=236.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_benzyl alcohol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCc1ccccc1 INCHI=InChI=1S/C14H22NO2/c1-15(2,3)11-7-10-14(16)17-12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3/q+1 INCHIAUX=AJFMNSRCGQEOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390339 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390339 SCANS=34553 60.081451 4415.950195 60.678379 1153.300049 64.604912 1210.869995 64.89959 1151.0 65.03933 3506.26001 65.29348 1243.180054 67.054741 1542.209961 69.034241 10909.870117 80.663399 1417.119995 86.483253 1421.540039 86.788773 1464.849976 91.054573 131815.328125 92.548271 3345.570068 92.553772 2765.399902 96.208107 1293.329956 102.050194 1637.550049 105.069977 8805.55957 107.085503 12172.339844 109.064903 236182.890625 115.935806 1468.130005 119.051804 2812.080078 119.060333 59513.898438 119.066849 993.210022 120.249359 1212.51001 121.064507 5585.740234 123.091164 1954.160034 131.084824 1718.0 135.043869 2134.129883 135.065186 2148.280029 135.080139 126135.4375 149.095947 3224.360107 159.080429 1764.219971 177.058929 5948.75 177.090561 886595.125 199.434769 1548.420044 213.209396 1808.939941 236.125122 6300.649902 236.133621 1999.25 236.163803 432255.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390340 PEPMASS=398.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-octadecanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C25H52NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-25(27)22-21-23-26(2,3)4/h5-24H2,1-4H3/q+1 INCHIAUX=URUCFTNFTIARQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390340 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390340 SCANS=34554 53.869591 6169.540039 56.316761 6814.459961 57.070629 148534.96875 60.081551 10550.769531 71.086159 124249.882812 81.324577 8072.040039 85.101646 70916.976562 87.044472 2947603.25 87.055412 17630.490234 88.431976 8322.650391 92.547287 19269.160156 92.553291 17496.320312 99.598022 9755.280273 128.745956 8089.97998 135.197861 8114.759766 146.117569 13764.089844 167.438736 8538.269531 212.799072 8317.530273 218.025528 10752.530273 398.398102 3180043.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390341 PEPMASS=272.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-nonanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H34NO2/c1-6-7-8-9-10-12-15(2)19-16(18)13-11-14-17(3,4)5/h15H,6-14H2,1-5H3/q+1 INCHIAUX=KDUOVVJIZDFJFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390341 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390341 SCANS=34555 50.212379 893.76001 56.31234 1013.190002 57.161861 1189.079956 60.081581 7373.060059 60.453091 1210.98999 75.560097 1384.930054 87.044418 108689.882812 87.048958 1583.910034 92.550072 3013.790039 129.100891 1425.119995 130.06488 2479.0 146.117218 32078.029297 152.799286 1553.459961 158.095657 3400.310059 272.257446 54489.929688 END IONS BEGIN IONS TITLE=CCMSLIB00017390342 PEPMASS=272.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-nonanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H34NO2/c1-6-7-8-9-10-12-15(2)19-16(18)13-11-14-17(3,4)5/h15H,6-14H2,1-5H3/q+1 INCHIAUX=KDUOVVJIZDFJFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390342 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390342 SCANS=34556 50.81992 1207.040039 60.08123 4512.439941 64.169006 1128.599976 66.23851 1059.910034 68.510658 1149.77002 69.705971 1257.030029 71.086327 1772.459961 83.037613 1248.73999 87.044434 113582.398438 87.049103 1798.449951 87.0522 1689.069946 92.548019 1981.949951 92.552971 2291.320068 94.60659 1268.359985 123.822372 1310.170044 130.064499 2034.939941 135.35498 1713.439941 142.133118 1708.369995 146.11705 17330.849609 153.230835 1290.540039 158.096024 2960.949951 272.22699 1483.800049 272.257385 71439.90625 272.287384 2968.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390343 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D(-)-Fructose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-8-10(17)13(20)12(19)9(16)7-15/h10,12-13,15,17,19-20H,4-8H2,1-3H3/q+1/t10-,12-,13-/m1/s1 INCHIAUX=RAJAHVBETSDQRX-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390343 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390343 SCANS=34557 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390344 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D-galactose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-8-10(17)13(20)12(19)9(16)7-15/h7,9-10,12-13,16-17,19-20H,4-6,8H2,1-3H3/q+1/t9-,10+,12+,13-/m0/s1 INCHIAUX=LNIQXSJMZWGLDR-YGNMPJRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390344 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390344 SCANS=34558 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390345 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(Z)-4-decen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\CCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H34NO2/c1-5-6-7-8-9-10-11-12-16-20-17(19)14-13-15-18(2,3)4/h9-10H,5-8,11-16H2,1-4H3/q+1/b10-9- INCHIAUX=PQAZVJBXIOSUMI-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390345 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390345 SCANS=34559 51.37294 994.559998 52.312672 1158.780029 54.17841 1061.079956 54.365379 980.700012 55.055061 23912.480469 56.870861 1125.969971 57.070499 4138.390137 58.065788 1702.219971 60.081329 5728.109863 69.070503 18702.449219 81.070229 2112.919922 83.08107 2760.389893 83.085983 59452.199219 87.044456 127779.648438 87.049026 1263.569946 87.052116 2210.560059 92.551239 3259.850098 97.101486 28241.419922 107.584633 1404.160034 112.927513 1611.640015 146.117081 14171.389648 156.083649 1447.72998 198.22113 4241.52002 284.257599 165017.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390346 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(Z)-4-decen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\CCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H34NO2/c1-5-6-7-8-9-10-11-12-16-20-17(19)14-13-15-18(2,3)4/h9-10H,5-8,11-16H2,1-4H3/q+1/b10-9- INCHIAUX=PQAZVJBXIOSUMI-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390346 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390346 SCANS=34560 52.967468 1271.119995 55.05484 4096.47998 56.079021 1111.140015 57.07048 6223.589844 60.081539 13976.830078 69.070358 4833.549805 71.662148 1241.959961 76.9431 1212.109985 77.70919 1266.72998 81.07016 4388.790039 83.0811 2890.330078 83.086021 57395.839844 87.044456 78397.960938 87.049057 1372.660034 87.115463 1304.569946 92.55143 2814.209961 97.101433 8370.650391 97.743652 1259.01001 112.859627 1232.810059 132.167374 1516.109985 132.987274 1386.449951 139.147736 28326.990234 146.117233 85557.703125 149.848389 1403.530029 284.257629 152087.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390347 PEPMASS=282.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H32NO2/c1-5-6-7-8-9-10-11-12-16-20-17(19)14-13-15-18(2,3)4/h9-12H,5-8,13-16H2,1-4H3/q+1 INCHIAUX=CIUJLHNJXFSFBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390347 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390347 SCANS=34561 55.054932 1770.0 58.652069 1180.550049 60.078751 1663.339966 60.08149 21733.810547 65.039101 1604.390015 66.41259 1129.829956 66.502586 1216.160034 67.051178 2166.330078 67.054863 67077.9375 69.070229 1606.869995 79.054466 3839.969971 81.070343 74211.796875 81.075249 2557.389893 87.044411 51721.589844 92.552238 2317.790039 95.0858 71500.828125 95.090736 1103.079956 95.092003 2313.149902 95.109138 1328.069946 102.89463 1366.51001 132.149338 1407.329956 137.132019 22855.859375 146.117172 160153.671875 146.126205 3028.590088 148.067322 1390.390015 221.300598 1431.76001 282.209778 2521.199951 282.241852 132668.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390348 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-methyl-1-butanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)COC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-6-11(2)10-15-12(14)8-7-9-13(3,4)5/h11H,6-10H2,1-5H3/q+1/t11-/m0/s1 INCHIAUX=RLLOKVKAPFRMQT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390348 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390348 SCANS=34562 55.38567 1200.98999 58.06636 1278.130005 60.081322 1344.930054 71.086243 6352.370117 71.207848 1089.949951 85.857536 1028.47998 87.044434 447148.15625 87.055382 2174.0 87.058411 1487.709961 105.054237 1740.290039 131.049057 3176.330078 135.508408 1221.839966 146.117142 2649.649902 151.638901 1260.72998 157.121887 43635.558594 187.769089 1306.630005 216.138626 3451.530029 216.195145 338913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390349 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-methyl-1-butanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)COC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-6-11(2)10-15-12(14)8-7-9-13(3,4)5/h11H,6-10H2,1-5H3/q+1/t11-/m0/s1 INCHIAUX=RLLOKVKAPFRMQT-NSHDSACASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390349 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390349 SCANS=34563 56.43034 1021.929993 59.305969 1195.25 59.342571 1071.76001 60.07906 1277.920044 60.081551 12861.099609 68.657242 1174.72998 71.082199 1648.839966 71.086121 26811.080078 75.760834 1251.829956 87.044441 443837.03125 87.055367 2894.22998 92.549026 4880.939941 105.416977 1337.97998 131.048904 5131.399902 146.105347 2496.590088 146.117157 68792.34375 157.121796 1865.949951 178.89595 1285.839966 187.458664 1411.930054 199.855179 1161.869995 212.425461 1236.880005 216.138519 3377.100098 216.19516 385349.15625 216.23793 2622.100098 221.409607 1326.27002 END IONS BEGIN IONS TITLE=CCMSLIB00017390350 PEPMASS=250.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-ethylphenol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H24NO2/c1-5-13-9-6-7-10-14(13)18-15(17)11-8-12-16(2,3)4/h6-7,9-10H,5,8,11-12H2,1-4H3/q+1 INCHIAUX=QPDRYAWOTSFLJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390350 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390350 SCANS=34564 53.039261 17268.720703 54.295429 10158.280273 60.08147 43164.878906 62.543781 13348.009766 69.030403 18657.199219 69.034126 390556.625 71.049767 176876.78125 77.039703 49847.300781 79.050682 11976.570312 79.054718 455566.15625 79.059402 20627.039062 79.203087 10758.209961 82.109268 11574.370117 87.044327 23215.660156 91.055023 28851.169922 92.549477 21584.269531 93.070557 22675.679688 95.049431 463248.46875 95.176598 13340.80957 96.862297 11139.959961 103.047562 25510.080078 103.054428 503344.28125 105.04512 33722.199219 105.05587 21046.570312 105.070038 4023163.0 107.049469 44667.460938 117.06974 46104.828125 119.08548 141426.21875 121.057953 19325.109375 121.06472 1165315.875 123.08033 2063891.125 133.076492 13817.879883 135.080093 323538.96875 137.994461 12197.55957 145.064423 167826.921875 145.101059 56531.75 147.080292 19829.0 149.059814 87889.226562 149.086868 20005.910156 149.095795 1061604.375 163.075302 30789.609375 163.110916 93656.601562 173.095718 199406.78125 176.370178 13614.570312 191.029205 18483.130859 191.049469 31399.109375 191.070282 104036.328125 191.078308 100216.046875 191.092865 285394.96875 191.106155 16214926.0 191.142395 101826.632812 191.161987 19950.609375 191.173965 20935.140625 250.109711 21069.960938 250.125748 53940.53125 250.136307 44411.921875 250.179398 7401279.0 250.233093 53510.011719 END IONS BEGIN IONS TITLE=CCMSLIB00017390351 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCCCC(O)CO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-10-5-4-7-12(16)11-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=NXKNSDINWHSEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390351 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390351 SCANS=34565 53.039211 2133.649902 55.055069 9757.400391 57.034142 11717.05957 58.066719 2132.030029 59.37162 1656.609985 60.081532 9347.160156 61.029331 2473.889893 62.0741 1576.219971 69.07058 6972.879883 71.049812 4286.879883 71.085953 1768.77002 79.054764 40211.621094 81.070358 410089.9375 87.044456 342271.96875 92.546593 3625.060059 92.553093 6428.299805 99.080681 312042.09375 117.091011 208319.109375 138.759583 1893.579956 146.117218 30235.230469 177.383011 1965.689941 185.141785 2095.429932 203.127274 2253.27002 234.197266 2336.709961 247.408981 2052.030029 262.142395 8388.389648 262.154724 3929.48999 262.20047 1170888.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390352 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCCCC(O)CO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-10-5-4-7-12(16)11-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=NXKNSDINWHSEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390352 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390352 SCANS=34566 52.382771 3910.780029 53.03941 4043.669922 55.055 26325.539062 56.390099 3294.77002 57.034241 32386.130859 58.06638 3486.959961 60.081459 10477.320312 61.02924 7131.600098 64.43354 3542.219971 65.549026 5648.759766 69.070351 14086.480469 70.935493 3743.300049 79.05468 118044.84375 81.07032 1079312.625 87.044418 553239.9375 89.836227 4753.930176 99.080643 554816.0625 104.625893 3969.379883 117.090927 488776.65625 146.117035 26376.150391 167.987518 4847.529785 210.477798 3805.77002 221.287659 4314.720215 262.142181 18264.0 262.200378 2588510.75 262.257294 18266.300781 284.737701 4223.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017390353 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D(-)-Fructose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-8-10(17)13(20)12(19)9(16)7-15/h9,12-13,15-16,19-20H,4-8H2,1-3H3/q+1/t9-,12-,13-/m1/s1 INCHIAUX=HXOQKAWBEXLAKY-OASPWFOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390353 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390353 SCANS=34567 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390354 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D-galactose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(19)21-13(10(18)8-16)12(20)9(17)7-15/h7,9-10,12-13,16-18,20H,4-6,8H2,1-3H3/q+1/t9-,10+,12+,13-/m0/s1 INCHIAUX=ANHBWSBAKXVXQU-YGNMPJRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390354 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390354 SCANS=34568 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390355 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-methyl-2-butanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-10(2)11(3)15-12(14)8-7-9-13(4,5)6/h10-11H,7-9H2,1-6H3/q+1 INCHIAUX=ROJCXWUJMYTFLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390355 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390355 SCANS=34569 55.38567 1200.98999 58.06636 1278.130005 60.081322 1344.930054 71.086243 6352.370117 71.207848 1089.949951 85.857536 1028.47998 87.044434 447148.15625 87.055382 2174.0 87.058411 1487.709961 105.054237 1740.290039 131.049057 3176.330078 135.508408 1221.839966 146.117142 2649.649902 151.638901 1260.72998 157.121887 43635.558594 187.769089 1306.630005 216.138626 3451.530029 216.195145 338913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390356 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-methyl-2-butanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-10(2)11(3)15-12(14)8-7-9-13(4,5)6/h10-11H,7-9H2,1-6H3/q+1 INCHIAUX=ROJCXWUJMYTFLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390356 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390356 SCANS=34570 56.43034 1021.929993 59.305969 1195.25 59.342571 1071.76001 60.07906 1277.920044 60.081551 12861.099609 68.657242 1174.72998 71.082199 1648.839966 71.086121 26811.080078 75.760834 1251.829956 87.044441 443837.03125 87.055367 2894.22998 92.549026 4880.939941 105.416977 1337.97998 131.048904 5131.399902 146.105347 2496.590088 146.117157 68792.34375 157.121796 1865.949951 178.89595 1285.839966 187.458664 1411.930054 199.855179 1161.869995 212.425461 1236.880005 216.138519 3377.100098 216.19516 385349.15625 216.23793 2622.100098 221.409607 1326.27002 END IONS BEGIN IONS TITLE=CCMSLIB00017390357 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCC(O)CCCCO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-11-12(16)7-4-5-10-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=NTXQDQLDGDACCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390357 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390357 SCANS=34571 53.039211 2133.649902 55.055069 9757.400391 57.034142 11717.05957 58.066719 2132.030029 59.37162 1656.609985 60.081532 9347.160156 61.029331 2473.889893 62.0741 1576.219971 69.07058 6972.879883 71.049812 4286.879883 71.085953 1768.77002 79.054764 40211.621094 81.070358 410089.9375 87.044456 342271.96875 92.546593 3625.060059 92.553093 6428.299805 99.080681 312042.09375 117.091011 208319.109375 138.759583 1893.579956 146.117218 30235.230469 177.383011 1965.689941 185.141785 2095.429932 203.127274 2253.27002 234.197266 2336.709961 247.408981 2052.030029 262.142395 8388.389648 262.154724 3929.48999 262.20047 1170888.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390358 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCC(O)CCCCO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-11-12(16)7-4-5-10-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=NTXQDQLDGDACCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390358 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390358 SCANS=34572 52.382771 3910.780029 53.03941 4043.669922 55.055 26325.539062 56.390099 3294.77002 57.034241 32386.130859 58.06638 3486.959961 60.081459 10477.320312 61.02924 7131.600098 64.43354 3542.219971 65.549026 5648.759766 69.070351 14086.480469 70.935493 3743.300049 79.05468 118044.84375 81.07032 1079312.625 87.044418 553239.9375 89.836227 4753.930176 99.080643 554816.0625 104.625893 3969.379883 117.090927 488776.65625 146.117035 26376.150391 167.987518 4847.529785 210.477798 3805.77002 221.287659 4314.720215 262.142181 18264.0 262.200378 2588510.75 262.257294 18266.300781 284.737701 4223.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017390359 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_syringaldehyde (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H24NO5/c1-17(2,3)8-6-7-15(19)22-16-13(20-4)9-12(11-18)10-14(16)21-5/h9-11H,6-8H2,1-5H3/q+1 INCHIAUX=XFPLQYCFAHUQKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390359 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390359 SCANS=34573 60.08128 2323.5 69.034157 7741.149902 74.203903 1137.699951 79.054382 4555.669922 91.054482 2082.629883 92.548889 2254.290039 92.553749 1770.97998 94.041992 2914.780029 95.049438 16543.619141 105.033417 4462.569824 105.044884 2541.790039 107.049171 1412.630005 109.064957 7828.490234 111.043762 2133.48999 121.027946 2715.800049 121.064629 9740.019531 122.03614 4967.419922 123.043694 13826.379883 125.059319 2960.22998 137.059235 16528.349609 140.046341 2817.639893 141.05397 6697.160156 145.064102 1947.900024 149.023209 16441.050781 149.059372 6735.060059 150.030701 29451.939453 151.07399 1549.030029 153.053955 4863.330078 155.069855 34700.78125 163.074799 3215.879883 164.082199 2508.669922 166.062286 1942.170044 167.069763 6758.5 173.058594 2495.840088 179.069595 1735.689941 181.049332 11249.549805 181.085373 16264.200195 183.048508 2062.379883 183.064636 38314.75 190.062149 1711.290039 191.070145 3804.72998 195.101486 4778.5 205.086044 2525.0 208.071854 2302.919922 209.043915 15040.040039 209.079895 9520.55957 223.095444 7908.0 233.080429 3086.659912 251.090469 309376.40625 305.251007 1493.839966 310.163544 164604.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017390360 PEPMASS=514.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_cholesterol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H60NO2/c1-24(2)11-9-12-25(3)29-16-17-30-28-15-14-26-23-27(37-32(36)13-10-22-35(6,7)8)18-20-33(26,4)31(28)19-21-34(29,30)5/h14,24-25,27-31H,9-13,15-23H2,1-8H3/q+1/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1 INCHIAUX=MNOLBJDPCOPLKI-DYQRUOQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390360 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390360 SCANS=34574 55.05489 6078.620117 57.07056 6592.740234 57.159081 6705.310059 57.162128 53986.089844 57.899651 2883.570068 60.078758 3584.409912 60.081501 55178.28125 61.8456 2728.530029 67.054779 11917.480469 69.070473 20333.919922 71.086021 9486.610352 79.054741 11854.389648 81.070343 46399.0 83.08593 23020.859375 87.039352 6228.0 87.044456 104521.640625 89.059837 3068.050049 91.054581 15614.209961 92.546791 6913.22998 92.553093 13845.320312 93.070084 30237.939453 95.085808 84105.609375 97.048553 2774.780029 97.101624 16314.509766 103.52137 2776.919922 105.069969 39449.429688 107.085579 35308.550781 109.093964 6014.740234 109.101196 72961.820312 109.453697 3023.629883 111.116753 15557.240234 117.212601 2786.649902 119.085503 39164.648438 121.101021 38479.109375 123.116692 33243.121094 125.132294 7219.839844 131.084869 6465.910156 132.101364 5296.930176 133.100723 36829.070312 135.116394 60638.421875 137.132324 16549.619141 141.262543 3071.370117 145.100967 10992.120117 146.117157 296015.40625 147.116379 115993.960938 147.128281 4222.910156 149.132034 59787.929688 151.147324 13850.719727 159.116226 18177.849609 161.13208 107360.609375 163.147705 16187.700195 165.163483 11946.910156 168.718369 2985.919922 173.131531 7416.560059 175.147568 50784.890625 177.163406 8209.360352 178.241821 3374.110107 179.179352 9050.900391 180.031784 2857.860107 187.147644 14581.0 189.163757 13572.540039 193.195175 6064.330078 201.162689 18222.140625 203.179138 13232.660156 205.195206 7873.350098 215.163422 2674.300049 215.179565 23068.519531 217.194855 11280.700195 219.210358 9639.400391 221.226593 4395.060059 229.194519 13679.929688 231.209244 4172.680176 233.226151 10936.0 243.210159 18235.439453 245.225876 3855.159912 247.242035 9676.019531 257.225372 10771.209961 259.241272 18531.410156 261.256744 5281.299805 273.257172 8709.389648 287.272583 10826.160156 334.00351 3248.459961 351.028107 2996.639893 369.301575 6208.850098 369.350067 173446.15625 442.647766 3494.639893 469.069641 3196.01001 514.460144 1041502.3125 514.618958 7853.149902 END IONS BEGIN IONS TITLE=CCMSLIB00017390361 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-hexanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C13H28NO2/c1-6-7-9-12(2)16-13(15)10-8-11-14(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m0/s1 INCHIAUX=LNOCWFJLBFVYBO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390361 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390361 SCANS=34575 53.19931 1095.560059 54.439629 1074.180054 56.81152 1152.280029 56.84277 1177.180054 60.072491 989.820007 60.081459 6932.669922 65.120201 983.98999 85.101517 19999.650391 86.020821 1207.52002 87.044449 196347.078125 92.550247 2693.080078 100.71286 1149.349976 117.694618 1184.25 120.623772 1321.709961 126.994957 1252.449951 146.105621 1897.560059 146.117157 49898.46875 177.610443 1590.280029 220.047852 1232.219971 230.210754 167252.15625 230.763275 1288.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017390362 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-hexanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C13H28NO2/c1-6-7-9-12(2)16-13(15)10-8-11-14(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m0/s1 INCHIAUX=LNOCWFJLBFVYBO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390362 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390362 SCANS=34576 60.08149 11974.769531 85.101723 1706.589966 87.044441 385468.25 87.05542 1891.459961 92.548523 2021.040039 92.553207 2079.290039 105.054871 1774.51001 105.12114 1459.939941 111.521873 1184.02002 116.166611 1190.569946 146.105484 2592.47998 146.117172 60943.75 171.136597 2126.040039 203.246307 1399.829956 203.277863 1144.630005 230.210754 228156.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390363 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-hexanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C13H28NO2/c1-6-7-9-12(2)16-13(15)10-8-11-14(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m0/s1 INCHIAUX=LNOCWFJLBFVYBO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390363 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390363 SCANS=34577 51.477791 937.26001 55.757561 1165.52002 57.07069 9915.459961 87.044434 135030.34375 87.049004 2464.159912 87.773819 1084.060059 92.551086 2602.070068 93.131943 1253.310059 94.723198 1230.300049 114.091339 21544.539062 115.987907 1170.349976 132.101639 19744.580078 158.625748 1320.98999 185.152374 2360.719971 188.461609 1294.72998 208.779266 1347.390015 230.210785 173064.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390364 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(S)-2-hexanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C13H28NO2/c1-6-7-9-12(2)16-13(15)10-8-11-14(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m0/s1 INCHIAUX=LNOCWFJLBFVYBO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390364 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390364 SCANS=34578 51.400879 1229.579956 51.880562 1383.109985 52.31786 942.710022 57.07056 1187.839966 68.040916 1202.48999 87.044472 153958.75 87.049026 2444.159912 92.552116 2001.359985 139.305801 1266.660034 145.690689 1330.650024 164.626526 1276.310059 171.137238 8305.469727 230.210892 95616.023438 END IONS BEGIN IONS TITLE=CCMSLIB00017390365 PEPMASS=294.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H24NO4/c1-17(2,3)11-5-6-15(18)21-14-9-7-13(8-10-14)12-16(19)20-4/h7-10H,5-6,11-12H2,1-4H3/q+1 INCHIAUX=SNMSKOUDCUQXMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390365 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390365 SCANS=34579 53.039299 4749.0 58.066059 15707.379883 60.081371 13567.179688 60.084259 3980.939941 60.232182 3260.169922 67.791611 4129.430176 73.541237 5647.330078 77.039139 10252.0 78.04705 4931.439941 87.044571 7208.950195 89.038696 5066.609863 91.05455 194066.96875 91.059067 4261.720215 92.549057 8790.969727 92.55426 4149.200195 92.660889 5620.709961 93.070221 68452.023438 95.049568 42040.21875 105.033707 18077.349609 105.044777 18593.949219 106.041313 5824.560059 107.049026 29770.660156 110.540947 4048.389893 120.424843 5576.399902 121.026337 6782.890137 121.035957 8959.75 121.04657 34589.480469 121.050537 33067.550781 121.064682 5786268.0 121.079178 32201.949219 121.082932 39231.578125 121.098717 10321.120117 133.064468 5496.47998 134.035812 5396.830078 146.116791 15079.769531 149.006287 6887.450195 149.027512 12996.25 149.034683 39698.011719 149.039673 35304.140625 149.059341 5334955.5 149.07933 21999.949219 149.084396 36479.570312 149.091019 12438.419922 149.105835 7473.319824 149.953323 3844.399902 167.06987 57509.070312 175.075439 8828.139648 177.065094 7990.029785 193.08522 10019.799805 208.133926 10560.660156 235.095734 124145.703125 263.710846 4306.180176 294.100281 20498.849609 294.114319 20711.699219 294.168976 3054087.75 294.224304 14798.400391 294.238251 22536.410156 END IONS BEGIN IONS TITLE=CCMSLIB00017390366 PEPMASS=294.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H24NO4/c1-17(2,3)11-5-6-15(18)21-14-9-7-13(8-10-14)12-16(19)20-4/h7-10H,5-6,11-12H2,1-4H3/q+1 INCHIAUX=SNMSKOUDCUQXMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390366 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390366 SCANS=34580 50.01606 4485.879883 50.814579 2829.090088 51.02383 4650.939941 53.002918 4257.390137 53.039391 11503.230469 55.018681 8372.540039 58.066349 3526.830078 58.772968 22346.589844 59.011471 2999.320068 59.013939 6266.22998 59.485359 2475.120117 60.078609 4975.549805 60.081501 76960.132812 60.084499 4128.189941 63.023819 5541.589844 65.039299 9009.419922 67.054611 2939.550049 69.030327 7642.810059 69.034119 151736.71875 73.541023 9089.900391 77.038681 14940.629883 78.042992 5098.529785 78.047249 12912.55957 79.054688 73305.289062 87.184067 2735.120117 89.034142 5530.910156 89.038887 250669.03125 90.047752 10485.950195 91.05455 316867.65625 91.060417 6679.189941 92.551613 3956.679932 93.033867 8265.679688 93.07016 73434.320312 93.076073 3347.26001 93.527153 3467.939941 95.049423 60578.191406 103.054482 35416.820312 104.061974 3361.540039 105.03373 17155.720703 105.044853 18656.339844 105.070007 414779.34375 106.041412 94150.898438 107.021347 5144.169922 107.025993 4817.680176 107.034157 31813.029297 107.037231 25912.060547 107.049263 4377927.0 107.060989 22187.390625 107.064461 28346.509766 107.072693 5400.259766 107.085831 4404.899902 109.064796 51811.519531 114.323486 2681.47998 116.061829 7932.439941 117.033157 35772.628906 117.040192 2839.860107 117.069382 6260.319824 118.041069 3348.199951 119.036369 5128.799805 119.049118 211962.546875 119.060081 25185.630859 119.085442 13221.110352 121.028847 9252.040039 121.064659 783252.25 121.08284 5690.549805 123.080261 35945.441406 124.051826 7777.580078 125.059448 6469.97998 129.069855 15314.070312 131.048828 12741.740234 131.085236 147895.765625 131.093002 2802.199951 133.028564 10612.990234 133.064484 521509.03125 134.035919 170416.15625 134.046295 5952.430176 135.043686 29299.960938 135.054947 48832.898438 137.059372 11827.480469 137.095947 9466.259766 147.080032 343043.75 149.0504 18133.240234 149.059311 949046.375 151.026337 6753.040039 151.038589 145849.78125 151.074387 18837.289062 152.046432 27892.839844 154.328873 3153.070068 157.064438 64224.25 161.059204 94682.203125 163.049835 14826.709961 163.075027 33359.320312 165.090469 128286.046875 167.069839 502334.5 175.074875 934719.0 175.115036 3689.98999 176.083389 12719.599609 177.033905 7904.100098 177.065369 1161621.375 178.06282 6662.580078 179.069962 10591.910156 192.175598 3540.820068 193.022446 3126.090088 193.049332 187839.140625 193.085449 1640432.75 193.121857 9361.769531 207.101578 4035.820068 217.084808 20141.039062 233.342896 5669.459961 233.364243 6307.009766 235.004074 14377.370117 235.046509 69485.3125 235.057037 55550.5 235.09581 10605150.0 235.134232 48581.488281 235.145813 62850.0 235.159363 32052.960938 235.173294 14797.240234 235.201385 7484.180176 236.847214 7204.47998 236.868958 4374.419922 294.041626 4099.810059 294.10022 27740.570312 294.114197 17789.289062 294.169006 4117832.25 294.223816 26450.960938 294.237915 29371.720703 294.256805 9855.839844 294.27597 5677.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017390367 PEPMASS=444.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_chimyl alcohol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C26H54NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-24-25(23-28)31-26(29)20-19-21-27(2,3)4/h25,28H,5-24H2,1-4H3/q+1/t25-/m0/s1 INCHIAUX=ZRTUKOMKRMOHDN-VWLOTQADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390367 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390367 SCANS=34581 52.87233 1448.069946 57.034111 7430.140137 57.070641 32522.890625 58.495171 1402.119995 60.076801 1481.719971 60.081341 3382.23999 63.530331 1711.699951 65.856987 1485.640015 71.086143 40174.378906 75.044617 46067.210938 79.142899 1702.310059 82.31263 1846.97998 85.101578 30801.929688 87.039429 2147.169922 87.044518 45807.5 90.976807 3601.060059 92.549133 3349.449951 97.101196 2736.219971 99.116966 3319.300049 113.132599 3125.129883 146.117493 4145.879883 158.964127 2037.630005 173.001053 1580.780029 210.012177 1617.709961 275.395905 1806.939941 299.293854 9076.709961 441.903961 1755.589966 444.403229 384772.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390368 PEPMASS=398.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_estrone (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)CCC[N+](C)(C)C)cc4CC[C@H]3[C@@H]1CCC2=O INCHI=InChI=1S/C25H36NO3/c1-25-14-13-20-19-10-8-18(29-24(28)6-5-15-26(2,3)4)16-17(19)7-9-21(20)22(25)11-12-23(25)27/h8,10,16,20-22H,5-7,9,11-15H2,1-4H3/q+1/t20-,21-,22+,25+/m1/s1 INCHIAUX=ZVKJNYLGWDNFKD-APDHKMKFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390368 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390368 SCANS=34582 60.081249 3146.060059 65.338539 1509.439941 69.03376 7358.810059 81.070137 2744.149902 91.054443 1490.380005 92.550056 3461.280029 93.069923 1630.52002 95.085762 3675.929932 97.05909 1629.380005 97.064957 23034.509766 105.069717 2737.860107 107.049347 17858.810547 107.08535 3167.100098 109.101044 5126.419922 114.743927 1577.069946 117.069672 5190.810059 121.064346 3333.300049 128.062073 2290.110107 129.06955 15424.650391 131.085068 5876.910156 133.064011 5220.810059 133.100601 4213.0 141.069351 7325.810059 142.077164 1860.050049 143.085342 9478.580078 145.064514 2568.879883 145.099991 2401.870117 147.080093 11129.790039 147.116211 2061.73999 151.038055 3453.090088 151.111404 12901.820312 155.085068 8904.870117 157.064102 9310.780273 157.100815 13407.669922 159.079453 7436.790039 159.115417 3272.919922 167.085281 2044.050049 169.100464 7628.580078 173.096619 2003.27002 175.074875 33509.449219 178.077454 2897.110107 179.085068 3527.939941 181.100006 3877.370117 183.115906 3989.639893 189.090256 2579.290039 193.100693 5527.97998 197.132751 1989.390015 205.103394 1936.599976 209.131958 2664.02002 211.147125 2748.370117 235.147751 1875.040039 251.140839 1706.030029 253.158279 8856.570312 269.820007 2327.330078 271.16803 11490.110352 281.162781 9377.370117 283.166626 2507.439941 297.185059 14337.419922 321.184326 5064.330078 339.194397 404910.3125 346.597076 1663.650024 398.267853 377618.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390369 PEPMASS=258.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_dl-2-octanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H32NO2/c1-6-7-8-9-11-14(2)18-15(17)12-10-13-16(3,4)5/h14H,6-13H2,1-5H3/q+1 INCHIAUX=NPXSEJOTKAKNDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390369 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390369 SCANS=34583 55.845242 913.22998 57.070339 1365.060059 59.766319 1079.119995 60.081299 4066.800049 71.085808 1791.910034 75.03331 1397.569946 76.087067 1366.849976 86.89418 1443.560059 87.044434 121415.90625 87.049004 1762.01001 87.052147 2028.920044 92.549049 2390.77002 97.479012 1126.76001 146.117142 18993.009766 174.370773 1256.939941 258.214325 2730.330078 258.241943 64893.289062 END IONS BEGIN IONS TITLE=CCMSLIB00017390370 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D-galactose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-10(8-16)13(20)12(19)9(17)7-15/h8-10,12-13,15,17,19-20H,4-7H2,1-3H3/q+1/t9-,10+,12+,13-/m1/s1 INCHIAUX=IOFWGSKBYCVMDH-RSLMWUCJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390370 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390370 SCANS=34584 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390371 PEPMASS=204.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,3-propanediol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCCO INCHI=InChI=1S/C10H22NO3/c1-11(2,3)7-4-6-10(13)14-9-5-8-12/h12H,4-9H2,1-3H3/q+1 INCHIAUX=UTOMMFCBFBXIRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390371 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390371 SCANS=34585 51.0392 1360.119995 58.066002 6193.5 59.049961 11705.629883 60.081509 4735.27002 69.034218 3559.189941 73.065163 2394.580078 84.081001 1520.050049 87.044449 759435.875 87.055367 4765.029785 88.047867 3133.860107 92.549843 2398.610107 105.054489 3274.899902 114.091347 15051.769531 115.122971 2638.620117 119.733437 1755.849976 127.075706 1632.099976 128.106964 1725.969971 128.950394 3724.889893 129.101974 39191.839844 129.110352 7235.5 131.938828 1543.930054 132.101669 40521.160156 132.111572 2636.840088 133.105881 1934.75 141.090927 3402.649902 144.064743 1691.800049 145.048828 1411.339966 145.085556 287908.875 146.961105 3210.949951 147.121704 1455.939941 171.714722 1345.880005 174.161026 1280.439941 174.862839 1199.27002 180.802505 1518.709961 185.471939 1303.290039 204.120621 3338.52002 204.125702 3994.699951 204.142349 44821.929688 204.158844 657914.375 204.198166 4909.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390372 PEPMASS=204.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,3-propanediol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCCO INCHI=InChI=1S/C10H22NO3/c1-11(2,3)7-4-6-10(13)14-9-5-8-12/h12H,4-9H2,1-3H3/q+1 INCHIAUX=UTOMMFCBFBXIRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390372 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390372 SCANS=34586 55.993408 934.179993 58.065948 3029.189941 59.049889 3686.280029 60.08123 1284.5 64.815376 1093.52002 68.424606 1128.01001 69.034111 1296.709961 73.065437 1276.530029 86.096687 2803.629883 87.044441 292639.71875 92.551239 2746.23999 114.091423 2695.25 115.123077 1850.150024 121.038399 1132.359985 125.445641 1338.579956 129.10199 89521.09375 132.101654 8291.179688 133.104767 1587.469971 141.101715 4225.160156 145.048431 1805.680054 145.068665 1997.199951 145.085556 106203.976562 174.158752 5853.689941 204.125412 3202.780029 204.144394 8746.599609 204.158752 269049.53125 204.198563 1642.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390373 PEPMASS=204.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,3-propanediol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCCO INCHI=InChI=1S/C10H22NO3/c1-11(2,3)7-4-6-10(13)14-9-5-8-12/h12H,4-9H2,1-3H3/q+1 INCHIAUX=UTOMMFCBFBXIRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390373 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390373 SCANS=34587 55.054901 3845.810059 65.382149 1059.52002 69.034111 2896.340088 71.049652 3160.649902 73.061722 1629.920044 73.065323 14235.280273 73.42395 1160.920044 87.044434 143400.734375 87.049133 2722.409912 92.55024 2644.669922 114.083168 1975.180054 114.091339 47849.488281 114.098068 841.710022 126.83448 1088.430054 129.102203 6456.970215 132.101608 87529.296875 132.109802 1495.01001 141.09053 11298.469727 145.085831 1431.119995 159.100952 2999.149902 186.148941 6602.709961 191.520065 1300.839966 204.158844 228628.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017390374 PEPMASS=314.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-dodecanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-15-18(2)22-19(21)16-14-17-20(3,4)5/h18H,6-17H2,1-5H3/q+1 INCHIAUX=XAQWYNRHXYEURI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390374 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390374 SCANS=34588 52.22599 1283.910034 57.070621 21025.380859 57.739681 1642.839966 60.078709 2715.699951 60.081509 41790.648438 61.545502 1377.839966 62.978378 1488.560059 71.086143 16350.570312 78.103767 1419.680054 85.101593 9013.700195 87.044456 957998.3125 87.055618 6864.149902 92.552116 3001.550049 105.054787 3404.050049 107.511993 1533.699951 118.344872 1547.530029 130.085068 1541.369995 137.407364 1438.170044 138.035355 1678.079956 146.117172 178494.3125 184.11171 5246.310059 212.105988 8401.080078 261.226318 1550.660034 268.096161 45400.320312 286.106232 23353.539062 294.304688 1813.400024 305.642059 1970.77002 314.228943 4100.029785 314.30423 662827.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390375 PEPMASS=314.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_lauryl alcohol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C19H40NO2/c1-5-6-7-8-9-10-11-12-13-14-18-22-19(21)16-15-17-20(2,3)4/h5-18H2,1-4H3/q+1 INCHIAUX=GWPKWGKWWXHFJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390375 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390375 SCANS=34589 52.22599 1283.910034 57.070621 21025.380859 57.739681 1642.839966 60.078709 2715.699951 60.081509 41790.648438 61.545502 1377.839966 62.978378 1488.560059 71.086143 16350.570312 78.103767 1419.680054 85.101593 9013.700195 87.044456 957998.3125 87.055618 6864.149902 92.552116 3001.550049 105.054787 3404.050049 107.511993 1533.699951 118.344872 1547.530029 130.085068 1541.369995 137.407364 1438.170044 138.035355 1678.079956 146.117172 178494.3125 184.11171 5246.310059 212.105988 8401.080078 261.226318 1550.660034 268.096161 45400.320312 286.106232 23353.539062 294.304688 1813.400024 305.642059 1970.77002 314.228943 4100.029785 314.30423 662827.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390376 PEPMASS=236.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_p-cresol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C14H22NO2/c1-12-7-9-13(10-8-12)17-14(16)6-5-11-15(2,3)4/h7-10H,5-6,11H2,1-4H3/q+1 INCHIAUX=BJIMYEBSXINZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390376 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390376 SCANS=34590 57.267811 13750.839844 58.065929 62291.738281 59.040291 17179.919922 60.08139 20900.160156 62.240101 14415.709961 65.039177 52377.238281 67.728996 15067.730469 69.029327 15324.540039 70.645897 15809.480469 75.011147 15620.700195 84.075546 19150.150391 85.174477 15680.0 90.046852 16776.480469 91.029709 23470.980469 91.042747 125343.148438 91.045113 109675.757812 91.054573 18632902.0 91.063797 98756.039062 91.066467 123657.226562 91.07679 33572.078125 91.082603 19971.890625 92.548233 37392.550781 92.554123 30170.169922 107.52005 16832.900391 150.127213 244148.984375 177.090576 425184.1875 177.519928 17464.140625 182.635178 17098.640625 184.726074 18807.529297 236.114883 60513.621094 236.163727 8641074.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390377 PEPMASS=236.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_p-cresol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C14H22NO2/c1-12-7-9-13(10-8-12)17-14(16)6-5-11-15(2,3)4/h7-10H,5-6,11H2,1-4H3/q+1 INCHIAUX=BJIMYEBSXINZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390377 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390377 SCANS=34591 60.081451 4415.950195 60.678379 1153.300049 64.604912 1210.869995 64.89959 1151.0 65.03933 3506.26001 65.29348 1243.180054 67.054741 1542.209961 69.034241 10909.870117 80.663399 1417.119995 86.483253 1421.540039 86.788773 1464.849976 91.054573 131815.328125 92.548271 3345.570068 92.553772 2765.399902 96.208107 1293.329956 102.050194 1637.550049 105.069977 8805.55957 107.085503 12172.339844 109.064903 236182.890625 115.935806 1468.130005 119.051804 2812.080078 119.060333 59513.898438 119.066849 993.210022 120.249359 1212.51001 121.064507 5585.740234 123.091164 1954.160034 131.084824 1718.0 135.043869 2134.129883 135.065186 2148.280029 135.080139 126135.4375 149.095947 3224.360107 159.080429 1764.219971 177.058929 5948.75 177.090561 886595.125 199.434769 1548.420044 213.209396 1808.939941 236.125122 6300.649902 236.133621 1999.25 236.163803 432255.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390378 PEPMASS=238.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_hydroquinone (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO3/c1-14(2,3)10-4-5-13(16)17-12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3/p+1 INCHIAUX=AJSREVCRFVVYQZ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390378 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390378 SCANS=34592 56.503139 1038.810059 58.909389 1237.98999 64.572479 1066.829956 65.039223 4263.720215 69.034103 6515.209961 75.173073 1354.939941 81.07032 4546.049805 92.548927 1900.97998 93.033821 2196.439941 93.14904 1227.47998 102.657661 1161.670044 109.064621 4541.459961 111.035957 1143.310059 111.044113 89926.703125 111.050583 1407.050049 121.031174 1779.930054 121.039574 30590.830078 121.809113 1346.459961 122.522133 1182.77002 123.043831 1533.560059 127.750908 1336.069946 129.317093 1446.439941 137.059311 65439.320312 137.069962 2781.560059 171.216797 1300.150024 179.037781 2670.360107 179.069748 364130.03125 184.421356 1398.810059 186.079391 1368.609985 238.142975 179972.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017390379 PEPMASS=238.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_hydroquinone (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO3/c1-14(2,3)10-4-5-13(16)17-12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3/p+1 INCHIAUX=AJSREVCRFVVYQZ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390379 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390379 SCANS=34593 58.063938 20369.919922 58.06641 34422.691406 59.534981 29732.720703 60.08152 329867.84375 60.157612 15810.290039 65.039223 346157.65625 65.042427 25888.710938 69.030434 31361.810547 69.034149 596063.625 80.595863 18314.660156 81.879494 17784.089844 87.044388 229700.4375 90.70504 19655.849609 91.054604 46337.941406 92.550056 31014.439453 93.02845 13710.700195 93.033737 642062.5625 93.039673 38176.230469 95.049454 23347.150391 98.036537 40744.589844 105.070259 26694.839844 108.850723 20954.990234 109.028374 61751.878906 109.064934 501235.5625 109.974457 17652.689453 111.044144 2508863.25 119.049232 54009.628906 121.039551 997514.0625 123.043678 71679.601562 133.064484 34163.351562 137.023315 333245.4375 137.059357 4425902.0 151.075058 79129.546875 161.059387 265255.0625 177.916534 31181.220703 179.000977 24939.990234 179.028 58419.121094 179.036942 163509.109375 179.043594 122272.039062 179.069809 25354342.0 179.095703 149442.546875 179.102264 186879.9375 179.111847 73218.476562 179.130402 39213.378906 180.232986 20341.789062 218.004166 18705.759766 238.092331 97906.726562 238.143021 13457435.0 238.1922 101612.679688 239.930313 24722.560547 END IONS BEGIN IONS TITLE=CCMSLIB00017390380 PEPMASS=202.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-2-propanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C11H24NO2/c1-11(2,3)14-10(13)8-7-9-12(4,5)6/h7-9H2,1-6H3/q+1 INCHIAUX=UJBVUPANJBQPPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390380 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390380 SCANS=34594 57.196308 911.820007 71.085922 4404.109863 83.011002 1156.560059 86.060539 1951.859985 87.044434 74205.46875 87.049026 1104.449951 92.552589 1828.650024 114.09127 14651.490234 129.102036 2327.959961 132.101624 65914.953125 167.106415 2201.22998 202.179626 105773.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390381 PEPMASS=250.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-hydroxybenzaldehyde (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1cccc(C=O)c1 INCHI=InChI=1S/C14H20NO3/c1-15(2,3)9-5-8-14(17)18-13-7-4-6-12(10-13)11-16/h4,6-7,10-11H,5,8-9H2,1-3H3/q+1 INCHIAUX=NLFHFXDVBUSFQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390381 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390381 SCANS=34595 51.023911 1369.98999 54.40836 1647.98999 55.01857 1297.439941 58.065861 4868.160156 60.081558 9126.099609 64.492989 1349.310059 69.030441 1809.780029 69.034126 28360.039062 77.03933 2456.409912 84.252823 1427.449951 85.089104 3214.25 86.096817 3295.439941 90.076874 1354.910034 91.054398 4389.359863 92.550201 6758.709961 93.070152 6314.560059 95.049461 58571.328125 99.084198 1281.599976 99.794502 1792.420044 102.923576 1265.949951 103.054153 3652.030029 105.033661 45466.371094 105.044197 1635.930054 107.049187 6520.25 119.04921 1884.030029 121.06472 76168.757812 121.072083 1741.069946 123.043953 92196.0625 123.053177 2928.669922 127.056396 1672.640015 131.048813 2475.969971 133.03923 14113.049805 149.047256 3787.629883 149.059418 141206.71875 163.590363 2020.589966 165.752472 1333.719971 176.580139 3626.0 177.095764 9256.349609 177.598007 4165.589844 191.034317 5062.410156 191.069809 731406.375 191.403183 1609.719971 197.058899 2429.330078 205.108429 3992.330078 227.637833 4309.819824 228.139572 2433.429932 240.042664 2803.540039 249.634598 2342.280029 250.14299 535887.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390382 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D(-)-Fructose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(19)21-13(10(18)8-16)12(20)9(17)7-15/h9,12-13,15-17,20H,4-8H2,1-3H3/q+1/t9-,12-,13-/m1/s1 INCHIAUX=KNIKMZHKLWMWOA-OASPWFOLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390382 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390382 SCANS=34596 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390383 PEPMASS=416.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_dehydroepiandrosterone (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@H](OC(=O)CCC[N+](C)(C)C)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C26H42NO3/c1-25-14-12-19(30-24(29)7-6-16-27(3,4)5)17-18(25)8-9-20-21-10-11-23(28)26(21,2)15-13-22(20)25/h8,19-22H,6-7,9-17H2,1-5H3/q+1/t19-,20-,21-,22-,25-,26-/m0/s1 INCHIAUX=WAHVYPXYMZXDLC-BNCSLUSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390383 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390383 SCANS=34597 50.898682 1284.569946 54.754742 1278.290039 60.08131 5498.680176 81.070358 3012.850098 83.085564 1899.160034 87.044487 16154.879883 91.054253 2775.189941 92.550217 2772.550049 93.070213 4426.359863 95.085587 4999.189941 97.065117 8584.360352 105.069771 3512.090088 107.085472 2508.919922 109.101501 4013.280029 119.085152 7023.629883 121.100838 3473.800049 126.44426 1570.619995 131.085022 5144.779785 133.100876 7246.120117 135.116165 5767.009766 137.095505 2359.48999 143.085373 4291.97998 145.100586 9350.839844 146.117249 31410.009766 147.116241 12864.169922 151.11174 2166.169922 157.100708 3563.73999 159.116043 9188.230469 161.095276 3822.560059 161.131531 8902.75 163.111298 3077.929932 169.100723 2178.98999 171.116257 12629.349609 173.131851 2191.570068 175.111542 2808.840088 175.147385 8032.490234 183.116333 2364.070068 185.132477 2218.330078 187.146271 1891.170044 189.126984 7773.450195 197.131973 9523.169922 211.148422 2769.27002 213.16394 2269.820068 215.142242 2919.590088 221.816956 1434.180054 225.162903 3610.570068 227.178482 4995.709961 253.194229 28539.869141 271.204712 40728.269531 416.314453 162066.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017390384 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D-galactose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(19)21-13(10(18)8-16)12(20)9(17)7-15/h8-10,12-13,15,17-18,20H,4-7H2,1-3H3/q+1/t9-,10+,12+,13-/m1/s1 INCHIAUX=XYSMORWPTCOPSH-RSLMWUCJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390384 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390384 SCANS=34598 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390385 PEPMASS=217.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(N)COC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C11H25N2O2/c1-11(2,12)9-15-10(14)7-6-8-13(3,4)5/h6-9,12H2,1-5H3/q+1 INCHIAUX=UFTOVFYEUYICKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390385 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390385 SCANS=34599 51.767269 1008.659973 55.914558 983.869995 60.08152 2735.659912 65.320007 1100.48999 68.445587 929.190002 72.081253 2354.100098 72.53463 1129.130005 80.948151 1151.699951 86.060364 2472.540039 87.044456 22561.619141 88.047722 6669.410156 92.549622 4259.379883 114.091568 1477.98999 141.539459 1483.640015 146.117126 61003.339844 157.152557 1534.73999 158.11702 5810.52002 158.155792 2714.600098 174.112366 1579.890015 203.271744 1123.140015 217.162247 9224.769531 217.18985 8368.959961 236.127762 1421.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017390386 PEPMASS=244.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-heptanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30NO2/c1-6-7-8-10-13(2)17-14(16)11-9-12-15(3,4)5/h13H,6-12H2,1-5H3/q+1 INCHIAUX=IHQFVAMJMQUZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390386 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390386 SCANS=34600 50.945648 1011.98999 51.205639 1067.420044 55.107262 1117.699951 57.070641 32849.929688 60.08157 2419.949951 61.05574 1620.900024 72.086731 1264.180054 78.769043 1213.52002 87.044456 655489.5 87.055313 4358.470215 92.552094 2167.219971 100.64579 1186.599976 105.054703 2444.360107 106.513657 1326.550049 107.96714 1635.560059 146.117355 2043.670044 163.612411 1343.400024 185.153244 33445.589844 189.157516 1793.339966 244.226379 468091.75 244.29364 1849.660034 END IONS BEGIN IONS TITLE=CCMSLIB00017390387 PEPMASS=244.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-heptanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30NO2/c1-6-7-8-10-13(2)17-14(16)11-9-12-15(3,4)5/h13H,6-12H2,1-5H3/q+1 INCHIAUX=IHQFVAMJMQUZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390387 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390387 SCANS=34601 54.543041 1038.660034 55.274609 1238.77002 57.070591 3131.110107 60.08136 4539.52002 71.033417 1060.109985 72.984154 1117.969971 76.305832 1428.060059 78.089699 1228.339966 79.882469 1171.51001 87.044434 141126.421875 87.049019 1803.319946 92.551537 2982.919922 99.398163 1156.209961 103.351967 1291.290039 107.966682 3043.850098 142.46463 1226.609985 146.117096 24872.269531 169.861282 1277.76001 244.200775 3074.5 244.226395 84249.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017390388 PEPMASS=286.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-decanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCC(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H36NO2/c1-6-7-8-9-10-11-13-16(2)20-17(19)14-12-15-18(3,4)5/h16H,6-15H2,1-5H3/q+1 INCHIAUX=ZYGFJDYERQVTKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390388 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390388 SCANS=34602 57.070648 1589.030029 60.08131 4183.799805 61.64035 1145.780029 65.04007 1414.819946 68.884804 1046.890015 85.101646 1977.069946 87.044411 127670.75 87.048981 1798.02002 92.552277 2230.219971 127.55442 1187.900024 140.407318 1533.339966 141.315262 1468.589966 146.117126 21275.119141 252.397568 1590.890015 286.272888 73157.09375 309.641388 1446.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390389 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D(-)-Fructose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-10(8-16)13(20)12(19)9(17)7-15/h10,12-13,15-16,19-20H,4-8H2,1-3H3/q+1/t10-,12-,13-/m1/s1 INCHIAUX=IRIKHPIDISZGJY-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390389 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390389 SCANS=34603 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390390 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OC(CO)CCCCO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-12(11-16)7-4-5-10-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=BMQGDAVYFJIJFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390390 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390390 SCANS=34604 53.039211 2133.649902 55.055069 9757.400391 57.034142 11717.05957 58.066719 2132.030029 59.37162 1656.609985 60.081532 9347.160156 61.029331 2473.889893 62.0741 1576.219971 69.07058 6972.879883 71.049812 4286.879883 71.085953 1768.77002 79.054764 40211.621094 81.070358 410089.9375 87.044456 342271.96875 92.546593 3625.060059 92.553093 6428.299805 99.080681 312042.09375 117.091011 208319.109375 138.759583 1893.579956 146.117218 30235.230469 177.383011 1965.689941 185.141785 2095.429932 203.127274 2253.27002 234.197266 2336.709961 247.408981 2052.030029 262.142395 8388.389648 262.154724 3929.48999 262.20047 1170888.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390391 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OC(CO)CCCCO INCHI=InChI=1S/C13H28NO4/c1-14(2,3)9-6-8-13(17)18-12(11-16)7-4-5-10-15/h12,15-16H,4-11H2,1-3H3/q+1 INCHIAUX=BMQGDAVYFJIJFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390391 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390391 SCANS=34605 52.382771 3910.780029 53.03941 4043.669922 55.055 26325.539062 56.390099 3294.77002 57.034241 32386.130859 58.06638 3486.959961 60.081459 10477.320312 61.02924 7131.600098 64.43354 3542.219971 65.549026 5648.759766 69.070351 14086.480469 70.935493 3743.300049 79.05468 118044.84375 81.07032 1079312.625 87.044418 553239.9375 89.836227 4753.930176 99.080643 554816.0625 104.625893 3969.379883 117.090927 488776.65625 146.117035 26376.150391 167.987518 4847.529785 210.477798 3805.77002 221.287659 4314.720215 262.142181 18264.0 262.200378 2588510.75 262.257294 18266.300781 284.737701 4223.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017390392 PEPMASS=538.555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-octacosanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C35H72NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-38-35(37)32-31-33-36(2,3)4/h5-34H2,1-4H3/q+1 INCHIAUX=YBMRBVRNCFJTPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390392 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390392 SCANS=34606 50.62244 1507.589966 53.53891 1493.849976 57.070789 9092.830078 57.072899 2014.01001 59.839241 8347.44043 60.03315 1463.119995 63.059929 1565.0 71.08596 7334.390137 78.034851 1809.140015 79.275574 1587.599976 85.101624 4377.589844 85.974953 1864.859985 87.044456 158238.578125 87.048927 2596.639893 92.551666 3298.459961 94.428886 2025.310059 108.652237 1715.589966 109.182571 1750.550049 188.175873 1968.310059 190.557144 1735.060059 211.214523 2040.619995 219.611313 1881.280029 406.495636 2063.73999 479.969879 2031.890015 538.55426 164518.171875 END IONS BEGIN IONS TITLE=CCMSLIB00017390393 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_L(-)-menthol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1CCC(C(C)C)C(OC(=O)CCC[N+](C)(C)C)C1 INCHI=InChI=1S/C17H34NO2/c1-13(2)15-10-9-14(3)12-16(15)20-17(19)8-7-11-18(4,5)6/h13-16H,7-12H2,1-6H3/q+1 INCHIAUX=MNQFXLQONRTFLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390393 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390393 SCANS=34607 51.37294 994.559998 52.312672 1158.780029 54.17841 1061.079956 54.365379 980.700012 55.055061 23912.480469 56.870861 1125.969971 57.070499 4138.390137 58.065788 1702.219971 60.081329 5728.109863 69.070503 18702.449219 81.070229 2112.919922 83.08107 2760.389893 83.085983 59452.199219 87.044456 127779.648438 87.049026 1263.569946 87.052116 2210.560059 92.551239 3259.850098 97.101486 28241.419922 107.584633 1404.160034 112.927513 1611.640015 146.117081 14171.389648 156.083649 1447.72998 198.22113 4241.52002 284.257599 165017.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390394 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_L(-)-menthol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1CCC(C(C)C)C(OC(=O)CCC[N+](C)(C)C)C1 INCHI=InChI=1S/C17H34NO2/c1-13(2)15-10-9-14(3)12-16(15)20-17(19)8-7-11-18(4,5)6/h13-16H,7-12H2,1-6H3/q+1 INCHIAUX=MNQFXLQONRTFLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390394 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390394 SCANS=34608 52.967468 1271.119995 55.05484 4096.47998 56.079021 1111.140015 57.07048 6223.589844 60.081539 13976.830078 69.070358 4833.549805 71.662148 1241.959961 76.9431 1212.109985 77.70919 1266.72998 81.07016 4388.790039 83.0811 2890.330078 83.086021 57395.839844 87.044456 78397.960938 87.049057 1372.660034 87.115463 1304.569946 92.55143 2814.209961 97.101433 8370.650391 97.743652 1259.01001 112.859627 1232.810059 132.167374 1516.109985 132.987274 1386.449951 139.147736 28326.990234 146.117233 85557.703125 149.848389 1403.530029 284.257629 152087.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390395 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CCC[N+](C)(C)C)C(C)C INCHI=InChI=1S/C13H28NO2/c1-7-12(11(2)3)16-13(15)9-8-10-14(4,5)6/h11-12H,7-10H2,1-6H3/q+1 INCHIAUX=ZRZMZJJRBFXTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390395 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390395 SCANS=34609 53.19931 1095.560059 54.439629 1074.180054 56.81152 1152.280029 56.84277 1177.180054 60.072491 989.820007 60.081459 6932.669922 65.120201 983.98999 85.101517 19999.650391 86.020821 1207.52002 87.044449 196347.078125 92.550247 2693.080078 100.71286 1149.349976 117.694618 1184.25 120.623772 1321.709961 126.994957 1252.449951 146.105621 1897.560059 146.117157 49898.46875 177.610443 1590.280029 220.047852 1232.219971 230.210754 167252.15625 230.763275 1288.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017390396 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CCC[N+](C)(C)C)C(C)C INCHI=InChI=1S/C13H28NO2/c1-7-12(11(2)3)16-13(15)9-8-10-14(4,5)6/h11-12H,7-10H2,1-6H3/q+1 INCHIAUX=ZRZMZJJRBFXTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390396 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390396 SCANS=34610 60.08149 11974.769531 85.101723 1706.589966 87.044441 385468.25 87.05542 1891.459961 92.548523 2021.040039 92.553207 2079.290039 105.054871 1774.51001 105.12114 1459.939941 111.521873 1184.02002 116.166611 1190.569946 146.105484 2592.47998 146.117172 60943.75 171.136597 2126.040039 203.246307 1399.829956 203.277863 1144.630005 230.210754 228156.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390397 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CCC[N+](C)(C)C)C(C)C INCHI=InChI=1S/C13H28NO2/c1-7-12(11(2)3)16-13(15)9-8-10-14(4,5)6/h11-12H,7-10H2,1-6H3/q+1 INCHIAUX=ZRZMZJJRBFXTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390397 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390397 SCANS=34611 51.477791 937.26001 55.757561 1165.52002 57.07069 9915.459961 87.044434 135030.34375 87.049004 2464.159912 87.773819 1084.060059 92.551086 2602.070068 93.131943 1253.310059 94.723198 1230.300049 114.091339 21544.539062 115.987907 1170.349976 132.101639 19744.580078 158.625748 1320.98999 185.152374 2360.719971 188.461609 1294.72998 208.779266 1347.390015 230.210785 173064.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390398 PEPMASS=230.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CCC[N+](C)(C)C)C(C)C INCHI=InChI=1S/C13H28NO2/c1-7-12(11(2)3)16-13(15)9-8-10-14(4,5)6/h11-12H,7-10H2,1-6H3/q+1 INCHIAUX=ZRZMZJJRBFXTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390398 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390398 SCANS=34612 51.400879 1229.579956 51.880562 1383.109985 52.31786 942.710022 57.07056 1187.839966 68.040916 1202.48999 87.044472 153958.75 87.049026 2444.159912 92.552116 2001.359985 139.305801 1266.660034 145.690689 1330.650024 164.626526 1276.310059 171.137238 8305.469727 230.210892 95616.023438 END IONS BEGIN IONS TITLE=CCMSLIB00017390399 PEPMASS=218.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2-butanediol (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(O)COC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C11H24NO3/c1-5-10(13)9-15-11(14)7-6-8-12(2,3)4/h10,13H,5-9H2,1-4H3/q+1 INCHIAUX=XTNWCTYEISOLHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390399 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390399 SCANS=34613 54.120049 1130.650024 55.054951 4860.629883 58.065861 39525.199219 60.08149 9599.339844 60.815731 1122.959961 64.787071 1173.27002 70.06588 1350.969971 72.081512 6467.700195 73.065353 51053.289062 78.890739 1283.550049 84.081261 7514.310059 86.096832 3448.139893 86.570488 1434.949951 87.044418 341627.625 88.04776 2431.689941 89.048553 1714.050049 91.05439 1412.079956 92.548882 4658.930176 95.454857 1258.359985 101.882591 1562.48999 105.794533 1324.959961 114.091232 1834.910034 115.122948 59502.378906 118.065201 2384.189941 121.124336 1345.079956 123.092033 1547.079956 129.10202 56343.929688 129.111984 1881.329956 132.090912 4011.439941 132.101028 2747.620117 134.095612 1719.619995 141.101654 3740.02002 143.117126 2048.23999 146.117142 45483.019531 155.976288 1334.859985 159.064789 5816.589844 159.101425 6706.370117 176.106262 1365.420044 182.633179 3225.429932 186.159607 5888.490234 218.138519 20423.689453 218.174316 330580.90625 218.641953 3028.169922 220.867783 1564.800049 223.34729 1434.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017390400 PEPMASS=356.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_bisphenol A (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C22H29NO3/c1-22(2,17-8-12-19(24)13-9-17)18-10-14-20(15-11-18)26-21(25)7-6-16-23(3,4)5/h8-15H,6-7,16H2,1-5H3/p+1 INCHIAUX=DCAAFYLDCMCGMC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390400 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390400 SCANS=34614 60.08139 100772.453125 69.034203 190302.46875 69.293709 24086.730469 74.285683 60869.371094 89.053368 49005.851562 91.054413 62328.359375 92.55014 149265.5625 95.049477 245776.796875 101.21476 24770.359375 105.070282 44733.789062 107.049187 1979776.75 107.085457 32221.119141 115.054153 110715.4375 117.069962 283238.96875 118.077843 81115.210938 119.048889 66563.75 121.028236 401759.84375 125.48307 24942.869141 133.064651 32997.199219 135.080124 20861400.0 135.101761 136249.703125 143.085403 35898.910156 145.063507 28154.710938 147.080292 44899.589844 153.070099 36230.609375 163.075027 75034.429688 171.08049 47228.0 178.076721 37736.78125 179.069702 44938.421875 179.084473 34540.878906 180.072449 30043.380859 181.064346 189178.34375 183.080048 122569.570312 185.095596 41164.648438 193.100296 33396.75 195.07959 87987.289062 196.073441 40291.539062 196.087723 2806248.0 197.096283 49101.5 199.111801 35759.421875 203.105972 96551.421875 211.110672 190303.21875 222.102798 46987.460938 223.110886 32043.130859 228.056763 26357.480469 228.077179 1559020.875 237.126114 58164.589844 239.092636 33672.460938 239.116943 955666.3125 255.110275 64443.148438 255.137085 1312789.5 297.057953 72338.046875 297.07782 191136.140625 297.091614 151797.828125 297.147522 27422204.0 297.202942 138634.484375 297.217438 191778.703125 356.102203 46767.398438 356.129242 108893.953125 356.147552 90662.296875 356.220703 17257022.0 356.311646 123513.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017390401 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-methyl-2-nitrophenol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)CCC[N+](C)(C)C)c([N+](=O)[O-])c1 INCHI=InChI=1S/C14H21N2O4/c1-11-7-8-13(12(10-11)15(18)19)20-14(17)6-5-9-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/q+1 INCHIAUX=XSEBTBGQDKGGPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390401 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390401 SCANS=34615 52.131721 1070.52002 58.06588 13325.669922 59.073761 8201.830078 60.0812 1964.569946 65.039253 13826.05957 70.634697 1241.810059 86.096657 1533.209961 90.033829 1342.420044 90.976799 2644.580078 92.049629 2905.379883 92.548393 2104.47998 92.553383 1927.530029 107.048698 2060.75 108.044357 4014.949951 114.090858 1708.709961 121.064743 7462.839844 122.068047 10890.700195 128.106842 2198.709961 136.03894 47916.179688 136.049744 1756.119995 146.117126 3507.280029 149.05899 7476.259766 150.063187 7320.810059 154.049957 3022.219971 160.074585 4368.830078 281.148651 129650.179688 END IONS BEGIN IONS TITLE=CCMSLIB00017390402 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-deccen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC=CCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H34NO2/c1-5-6-7-8-9-10-11-12-16-20-17(19)14-13-15-18(2,3)4/h11-12H,5-10,13-16H2,1-4H3/q+1 INCHIAUX=KEOLSPMBFDQPNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390402 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390402 SCANS=34616 51.37294 994.559998 52.312672 1158.780029 54.17841 1061.079956 54.365379 980.700012 55.055061 23912.480469 56.870861 1125.969971 57.070499 4138.390137 58.065788 1702.219971 60.081329 5728.109863 69.070503 18702.449219 81.070229 2112.919922 83.08107 2760.389893 83.085983 59452.199219 87.044456 127779.648438 87.049026 1263.569946 87.052116 2210.560059 92.551239 3259.850098 97.101486 28241.419922 107.584633 1404.160034 112.927513 1611.640015 146.117081 14171.389648 156.083649 1447.72998 198.22113 4241.52002 284.257599 165017.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390403 PEPMASS=284.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-deccen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC=CCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H34NO2/c1-5-6-7-8-9-10-11-12-16-20-17(19)14-13-15-18(2,3)4/h11-12H,5-10,13-16H2,1-4H3/q+1 INCHIAUX=KEOLSPMBFDQPNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390403 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390403 SCANS=34617 52.967468 1271.119995 55.05484 4096.47998 56.079021 1111.140015 57.07048 6223.589844 60.081539 13976.830078 69.070358 4833.549805 71.662148 1241.959961 76.9431 1212.109985 77.70919 1266.72998 81.07016 4388.790039 83.0811 2890.330078 83.086021 57395.839844 87.044456 78397.960938 87.049057 1372.660034 87.115463 1304.569946 92.55143 2814.209961 97.101433 8370.650391 97.743652 1259.01001 112.859627 1232.810059 132.167374 1516.109985 132.987274 1386.449951 139.147736 28326.990234 146.117233 85557.703125 149.848389 1403.530029 284.257629 152087.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390404 PEPMASS=214.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methyl-3-buten-2-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CC(C)(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H24NO2/c1-7-12(2,3)15-11(14)9-8-10-13(4,5)6/h7H,1,8-10H2,2-6H3/q+1 INCHIAUX=DVBZXHGMUCCUGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390404 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390404 SCANS=34618 56.848671 5619.149902 58.063969 6478.009766 58.06636 21601.349609 59.538738 5016.350098 60.081509 380721.21875 60.084671 9074.089844 69.070503 673299.5625 82.020081 6463.580078 82.024597 5759.089844 82.987633 6296.200195 87.044456 1962056.5 92.547852 9919.830078 92.552879 11933.009766 93.6138 5591.240234 125.761383 6736.870117 128.143478 37748.71875 146.093491 24049.039062 146.117188 3255774.5 156.554993 5874.620117 214.136444 15976.049805 214.179504 1935954.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390405 PEPMASS=238.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_catechol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1ccccc1O INCHI=InChI=1S/C13H19NO3/c1-14(2,3)10-6-9-13(16)17-12-8-5-4-7-11(12)15/h4-5,7-8H,6,9-10H2,1-3H3/p+1 INCHIAUX=GMWKDFVRBNFMPB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390405 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390405 SCANS=34619 56.503139 1038.810059 58.909389 1237.98999 64.572479 1066.829956 65.039223 4263.720215 69.034103 6515.209961 75.173073 1354.939941 81.07032 4546.049805 92.548927 1900.97998 93.033821 2196.439941 93.14904 1227.47998 102.657661 1161.670044 109.064621 4541.459961 111.035957 1143.310059 111.044113 89926.703125 111.050583 1407.050049 121.031174 1779.930054 121.039574 30590.830078 121.809113 1346.459961 122.522133 1182.77002 123.043831 1533.560059 127.750908 1336.069946 129.317093 1446.439941 137.059311 65439.320312 137.069962 2781.560059 171.216797 1300.150024 179.037781 2670.360107 179.069748 364130.03125 184.421356 1398.810059 186.079391 1368.609985 238.142975 179972.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017390406 PEPMASS=238.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_catechol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1ccccc1O INCHI=InChI=1S/C13H19NO3/c1-14(2,3)10-6-9-13(16)17-12-8-5-4-7-11(12)15/h4-5,7-8H,6,9-10H2,1-3H3/p+1 INCHIAUX=GMWKDFVRBNFMPB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390406 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390406 SCANS=34620 58.063938 20369.919922 58.06641 34422.691406 59.534981 29732.720703 60.08152 329867.84375 60.157612 15810.290039 65.039223 346157.65625 65.042427 25888.710938 69.030434 31361.810547 69.034149 596063.625 80.595863 18314.660156 81.879494 17784.089844 87.044388 229700.4375 90.70504 19655.849609 91.054604 46337.941406 92.550056 31014.439453 93.02845 13710.700195 93.033737 642062.5625 93.039673 38176.230469 95.049454 23347.150391 98.036537 40744.589844 105.070259 26694.839844 108.850723 20954.990234 109.028374 61751.878906 109.064934 501235.5625 109.974457 17652.689453 111.044144 2508863.25 119.049232 54009.628906 121.039551 997514.0625 123.043678 71679.601562 133.064484 34163.351562 137.023315 333245.4375 137.059357 4425902.0 151.075058 79129.546875 161.059387 265255.0625 177.916534 31181.220703 179.000977 24939.990234 179.028 58419.121094 179.036942 163509.109375 179.043594 122272.039062 179.069809 25354342.0 179.095703 149442.546875 179.102264 186879.9375 179.111847 73218.476562 179.130402 39213.378906 180.232986 20341.789062 218.004166 18705.759766 238.092331 97906.726562 238.143021 13457435.0 238.1922 101612.679688 239.930313 24722.560547 END IONS BEGIN IONS TITLE=CCMSLIB00017390407 PEPMASS=454.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_behenyl alcohol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C29H60NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-29(31)26-25-27-30(2,3)4/h5-28H2,1-4H3/q+1 INCHIAUX=KQRROYOOZPTQDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390407 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390407 SCANS=34621 50.49297 51041.5 50.495579 341296.46875 56.412571 13333.759766 57.070648 357423.3125 58.295719 13045.679688 58.829239 14040.219727 60.08136 30125.970703 64.560883 14593.349609 69.034073 12945.370117 71.086143 321955.375 74.906509 14462.299805 76.82782 13907.370117 85.101646 244284.296875 87.033691 34475.941406 87.044441 7506744.5 87.055412 40231.269531 92.552513 86588.726562 98.443649 13293.349609 99.117264 26870.980469 101.779457 13417.120117 105.047401 13974.80957 127.751007 14567.179688 146.117172 45509.789062 332.871765 19165.039062 405.588989 15769.089844 454.329865 48419.769531 454.460266 6890470.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390408 PEPMASS=294.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(R)-methyl mandelate (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)CCC[N+](C)(C)C)c1ccccc1 INCHI=InChI=1S/C16H24NO4/c1-17(2,3)12-8-11-14(18)21-15(16(19)20-4)13-9-6-5-7-10-13/h5-7,9-10,15H,8,11-12H2,1-4H3/q+1/t15-/m1/s1 INCHIAUX=GFXSBESJTRRVJC-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390408 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390408 SCANS=34622 53.039299 4749.0 58.066059 15707.379883 60.081371 13567.179688 60.084259 3980.939941 60.232182 3260.169922 67.791611 4129.430176 73.541237 5647.330078 77.039139 10252.0 78.04705 4931.439941 87.044571 7208.950195 89.038696 5066.609863 91.05455 194066.96875 91.059067 4261.720215 92.549057 8790.969727 92.55426 4149.200195 92.660889 5620.709961 93.070221 68452.023438 95.049568 42040.21875 105.033707 18077.349609 105.044777 18593.949219 106.041313 5824.560059 107.049026 29770.660156 110.540947 4048.389893 120.424843 5576.399902 121.026337 6782.890137 121.035957 8959.75 121.04657 34589.480469 121.050537 33067.550781 121.064682 5786268.0 121.079178 32201.949219 121.082932 39231.578125 121.098717 10321.120117 133.064468 5496.47998 134.035812 5396.830078 146.116791 15079.769531 149.006287 6887.450195 149.027512 12996.25 149.034683 39698.011719 149.039673 35304.140625 149.059341 5334955.5 149.07933 21999.949219 149.084396 36479.570312 149.091019 12438.419922 149.105835 7473.319824 149.953323 3844.399902 167.06987 57509.070312 175.075439 8828.139648 177.065094 7990.029785 193.08522 10019.799805 208.133926 10560.660156 235.095734 124145.703125 263.710846 4306.180176 294.100281 20498.849609 294.114319 20711.699219 294.168976 3054087.75 294.224304 14798.400391 294.238251 22536.410156 END IONS BEGIN IONS TITLE=CCMSLIB00017390409 PEPMASS=294.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_(R)-methyl mandelate (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)CCC[N+](C)(C)C)c1ccccc1 INCHI=InChI=1S/C16H24NO4/c1-17(2,3)12-8-11-14(18)21-15(16(19)20-4)13-9-6-5-7-10-13/h5-7,9-10,15H,8,11-12H2,1-4H3/q+1/t15-/m1/s1 INCHIAUX=GFXSBESJTRRVJC-OAHLLOKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390409 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390409 SCANS=34623 50.01606 4485.879883 50.814579 2829.090088 51.02383 4650.939941 53.002918 4257.390137 53.039391 11503.230469 55.018681 8372.540039 58.066349 3526.830078 58.772968 22346.589844 59.011471 2999.320068 59.013939 6266.22998 59.485359 2475.120117 60.078609 4975.549805 60.081501 76960.132812 60.084499 4128.189941 63.023819 5541.589844 65.039299 9009.419922 67.054611 2939.550049 69.030327 7642.810059 69.034119 151736.71875 73.541023 9089.900391 77.038681 14940.629883 78.042992 5098.529785 78.047249 12912.55957 79.054688 73305.289062 87.184067 2735.120117 89.034142 5530.910156 89.038887 250669.03125 90.047752 10485.950195 91.05455 316867.65625 91.060417 6679.189941 92.551613 3956.679932 93.033867 8265.679688 93.07016 73434.320312 93.076073 3347.26001 93.527153 3467.939941 95.049423 60578.191406 103.054482 35416.820312 104.061974 3361.540039 105.03373 17155.720703 105.044853 18656.339844 105.070007 414779.34375 106.041412 94150.898438 107.021347 5144.169922 107.025993 4817.680176 107.034157 31813.029297 107.037231 25912.060547 107.049263 4377927.0 107.060989 22187.390625 107.064461 28346.509766 107.072693 5400.259766 107.085831 4404.899902 109.064796 51811.519531 114.323486 2681.47998 116.061829 7932.439941 117.033157 35772.628906 117.040192 2839.860107 117.069382 6260.319824 118.041069 3348.199951 119.036369 5128.799805 119.049118 211962.546875 119.060081 25185.630859 119.085442 13221.110352 121.028847 9252.040039 121.064659 783252.25 121.08284 5690.549805 123.080261 35945.441406 124.051826 7777.580078 125.059448 6469.97998 129.069855 15314.070312 131.048828 12741.740234 131.085236 147895.765625 131.093002 2802.199951 133.028564 10612.990234 133.064484 521509.03125 134.035919 170416.15625 134.046295 5952.430176 135.043686 29299.960938 135.054947 48832.898438 137.059372 11827.480469 137.095947 9466.259766 147.080032 343043.75 149.0504 18133.240234 149.059311 949046.375 151.026337 6753.040039 151.038589 145849.78125 151.074387 18837.289062 152.046432 27892.839844 154.328873 3153.070068 157.064438 64224.25 161.059204 94682.203125 163.049835 14826.709961 163.075027 33359.320312 165.090469 128286.046875 167.069839 502334.5 175.074875 934719.0 175.115036 3689.98999 176.083389 12719.599609 177.033905 7904.100098 177.065369 1161621.375 178.06282 6662.580078 179.069962 10591.910156 192.175598 3540.820068 193.022446 3126.090088 193.049332 187839.140625 193.085449 1640432.75 193.121857 9361.769531 207.101578 4035.820068 217.084808 20141.039062 233.342896 5669.459961 233.364243 6307.009766 235.004074 14377.370117 235.046509 69485.3125 235.057037 55550.5 235.09581 10605150.0 235.134232 48581.488281 235.145813 62850.0 235.159363 32052.960938 235.173294 14797.240234 235.201385 7484.180176 236.847214 7204.47998 236.868958 4374.419922 294.041626 4099.810059 294.10022 27740.570312 294.114197 17789.289062 294.169006 4117832.25 294.223816 26450.960938 294.237915 29371.720703 294.256805 9855.839844 294.27597 5677.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017390410 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-pentanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-5-6-7-11-15-12(14)9-8-10-13(2,3)4/h5-11H2,1-4H3/q+1 INCHIAUX=QJQORCSFBYAYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390410 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390410 SCANS=34624 55.38567 1200.98999 58.06636 1278.130005 60.081322 1344.930054 71.086243 6352.370117 71.207848 1089.949951 85.857536 1028.47998 87.044434 447148.15625 87.055382 2174.0 87.058411 1487.709961 105.054237 1740.290039 131.049057 3176.330078 135.508408 1221.839966 146.117142 2649.649902 151.638901 1260.72998 157.121887 43635.558594 187.769089 1306.630005 216.138626 3451.530029 216.195145 338913.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390411 PEPMASS=216.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-pentanol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H26NO2/c1-5-6-7-11-15-12(14)9-8-10-13(2,3)4/h5-11H2,1-4H3/q+1 INCHIAUX=QJQORCSFBYAYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390411 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390411 SCANS=34625 56.43034 1021.929993 59.305969 1195.25 59.342571 1071.76001 60.07906 1277.920044 60.081551 12861.099609 68.657242 1174.72998 71.082199 1648.839966 71.086121 26811.080078 75.760834 1251.829956 87.044441 443837.03125 87.055367 2894.22998 92.549026 4880.939941 105.416977 1337.97998 131.048904 5131.399902 146.105347 2496.590088 146.117157 68792.34375 157.121796 1865.949951 178.89595 1285.839966 187.458664 1411.930054 199.855179 1161.869995 212.425461 1236.880005 216.138519 3377.100098 216.19516 385349.15625 216.23793 2622.100098 221.409607 1326.27002 END IONS BEGIN IONS TITLE=CCMSLIB00017390412 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)CCC[N+](C)(C)C)c1 INCHI=InChI=1S/C15H22NO4/c1-16(2,3)9-5-6-15(18)20-14-10-13(19-4)8-7-12(14)11-17/h7-8,10-11H,5-6,9H2,1-4H3/q+1 INCHIAUX=IXTROZTZYVAVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390412 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390412 SCANS=34626 51.68832 1306.880005 54.898842 1267.069946 55.694561 1365.849976 56.133339 1142.51001 57.268688 1194.709961 60.08136 5267.310059 68.997482 1803.790039 69.034126 34770.359375 70.623207 1573.900024 73.19931 1297.199951 75.469307 1338.579956 79.054657 13936.650391 87.044434 2144.209961 89.03923 2863.580078 91.054253 2162.129883 92.54995 5101.799805 93.070068 2682.570068 95.049301 1884.540039 104.965538 1393.109985 105.070091 5438.549805 107.049263 100065.6875 107.055153 1387.910034 107.085472 8751.080078 109.101173 6676.970215 111.044167 1939.290039 119.920128 1379.829956 121.064339 2794.639893 123.044052 7918.609863 128.106293 3976.419922 129.069717 3357.040039 131.085297 7715.72998 133.064499 6176.47998 135.043777 23719.650391 135.080048 5968.390137 137.02298 7315.990234 137.05899 2711.01001 146.117294 17165.820312 147.080124 4427.109863 148.051392 1916.27002 149.059097 8991.280273 149.095642 17143.630859 150.859085 1560.880005 151.074738 4702.379883 153.054214 134061.0 159.080597 2023.199951 161.058502 3082.429932 162.067215 10384.980469 163.049835 26398.710938 175.074951 15995.570312 177.075119 2346.699951 177.090561 51921.808594 179.033401 4744.52002 179.069733 45327.570312 203.069733 93495.0 221.035812 3729.719971 221.080231 560823.4375 225.072479 1680.339966 235.107986 7551.819824 269.825073 1565.810059 279.606506 2075.939941 280.153473 438032.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390413 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)CCC[N+](C)(C)C)c1 INCHI=InChI=1S/C15H22NO4/c1-16(2,3)9-5-6-15(18)20-14-10-13(19-4)8-7-12(14)11-17/h7-8,10-11H,5-6,9H2,1-4H3/q+1 INCHIAUX=IXTROZTZYVAVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390413 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390413 SCANS=34627 58.065788 5657.439941 62.220619 1414.819946 69.034142 3292.840088 71.049561 3746.810059 74.046097 1651.900024 77.03904 2767.560059 83.025627 1433.540039 84.081223 4391.759766 87.044441 16077.730469 91.05452 41418.710938 91.068604 1367.0 92.548431 3799.780029 92.553543 2118.919922 93.070023 13400.009766 95.049271 10046.139648 105.033539 4924.580078 105.04467 6715.339844 108.579208 1541.130005 114.08316 3585.659912 114.091316 107906.929688 114.099579 1673.52002 121.046356 6594.839844 121.050697 4195.919922 121.064651 953962.9375 121.082657 6166.689941 124.052597 1770.140015 128.752975 1727.619995 130.085968 76902.648438 130.095749 3684.459961 145.84967 1537.819946 147.950455 1936.23999 149.035477 2629.300049 149.059296 524876.875 151.038605 2874.669922 167.06987 3145.469971 194.11586 2035.119995 221.0793 2855.699951 280.153351 386359.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390414 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D-galactose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(18)21-10(8-16)13(20)12(19)9(17)7-15/h7,9-10,12-13,16-17,19-20H,4-6,8H2,1-3H3/q+1/t9-,10+,12+,13-/m0/s1 INCHIAUX=VJIFAFAOTWOTCK-YGNMPJRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390414 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390414 SCANS=34628 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390415 PEPMASS=244.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-hepatanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30NO2/c1-5-6-7-8-9-13-17-14(16)11-10-12-15(2,3)4/h5-13H2,1-4H3/q+1 INCHIAUX=RCZOVFHTYNKAHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390415 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390415 SCANS=34629 50.945648 1011.98999 51.205639 1067.420044 55.107262 1117.699951 57.070641 32849.929688 60.08157 2419.949951 61.05574 1620.900024 72.086731 1264.180054 78.769043 1213.52002 87.044456 655489.5 87.055313 4358.470215 92.552094 2167.219971 100.64579 1186.599976 105.054703 2444.360107 106.513657 1326.550049 107.96714 1635.560059 146.117355 2043.670044 163.612411 1343.400024 185.153244 33445.589844 189.157516 1793.339966 244.226379 468091.75 244.29364 1849.660034 END IONS BEGIN IONS TITLE=CCMSLIB00017390416 PEPMASS=244.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-hepatanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30NO2/c1-5-6-7-8-9-13-17-14(16)11-10-12-15(2,3)4/h5-13H2,1-4H3/q+1 INCHIAUX=RCZOVFHTYNKAHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390416 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390416 SCANS=34630 54.543041 1038.660034 55.274609 1238.77002 57.070591 3131.110107 60.08136 4539.52002 71.033417 1060.109985 72.984154 1117.969971 76.305832 1428.060059 78.089699 1228.339966 79.882469 1171.51001 87.044434 141126.421875 87.049019 1803.319946 92.551537 2982.919922 99.398163 1156.209961 103.351967 1291.290039 107.966682 3043.850098 142.46463 1226.609985 146.117096 24872.269531 169.861282 1277.76001 244.200775 3074.5 244.226395 84249.796875 END IONS BEGIN IONS TITLE=CCMSLIB00017390417 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)CCC[N+](C)(C)C)cc1O INCHI=InChI=1S/C15H21NO4/c1-11(17)13-8-7-12(10-14(13)18)20-15(19)6-5-9-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/p+1 INCHIAUX=KBSPASRJFOIBNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390417 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390417 SCANS=34631 51.68832 1306.880005 54.898842 1267.069946 55.694561 1365.849976 56.133339 1142.51001 57.268688 1194.709961 60.08136 5267.310059 68.997482 1803.790039 69.034126 34770.359375 70.623207 1573.900024 73.19931 1297.199951 75.469307 1338.579956 79.054657 13936.650391 87.044434 2144.209961 89.03923 2863.580078 91.054253 2162.129883 92.54995 5101.799805 93.070068 2682.570068 95.049301 1884.540039 104.965538 1393.109985 105.070091 5438.549805 107.049263 100065.6875 107.055153 1387.910034 107.085472 8751.080078 109.101173 6676.970215 111.044167 1939.290039 119.920128 1379.829956 121.064339 2794.639893 123.044052 7918.609863 128.106293 3976.419922 129.069717 3357.040039 131.085297 7715.72998 133.064499 6176.47998 135.043777 23719.650391 135.080048 5968.390137 137.02298 7315.990234 137.05899 2711.01001 146.117294 17165.820312 147.080124 4427.109863 148.051392 1916.27002 149.059097 8991.280273 149.095642 17143.630859 150.859085 1560.880005 151.074738 4702.379883 153.054214 134061.0 159.080597 2023.199951 161.058502 3082.429932 162.067215 10384.980469 163.049835 26398.710938 175.074951 15995.570312 177.075119 2346.699951 177.090561 51921.808594 179.033401 4744.52002 179.069733 45327.570312 203.069733 93495.0 221.035812 3729.719971 221.080231 560823.4375 225.072479 1680.339966 235.107986 7551.819824 269.825073 1565.810059 279.606506 2075.939941 280.153473 438032.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390418 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)CCC[N+](C)(C)C)cc1O INCHI=InChI=1S/C15H21NO4/c1-11(17)13-8-7-12(10-14(13)18)20-15(19)6-5-9-16(2,3)4/h7-8,10H,5-6,9H2,1-4H3/p+1 INCHIAUX=KBSPASRJFOIBNQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390418 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390418 SCANS=34632 58.065788 5657.439941 62.220619 1414.819946 69.034142 3292.840088 71.049561 3746.810059 74.046097 1651.900024 77.03904 2767.560059 83.025627 1433.540039 84.081223 4391.759766 87.044441 16077.730469 91.05452 41418.710938 91.068604 1367.0 92.548431 3799.780029 92.553543 2118.919922 93.070023 13400.009766 95.049271 10046.139648 105.033539 4924.580078 105.04467 6715.339844 108.579208 1541.130005 114.08316 3585.659912 114.091316 107906.929688 114.099579 1673.52002 121.046356 6594.839844 121.050697 4195.919922 121.064651 953962.9375 121.082657 6166.689941 124.052597 1770.140015 128.752975 1727.619995 130.085968 76902.648438 130.095749 3684.459961 145.84967 1537.819946 147.950455 1936.23999 149.035477 2629.300049 149.059296 524876.875 151.038605 2874.669922 167.06987 3145.469971 194.11586 2035.119995 221.0793 2855.699951 280.153351 386359.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390419 PEPMASS=218.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2,3-butanediol (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)C(C)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C11H24NO3/c1-9(13)10(2)15-11(14)7-6-8-12(3,4)5/h9-10,13H,6-8H2,1-5H3/q+1 INCHIAUX=ULRNZUNUGYWBAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390419 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390419 SCANS=34633 54.120049 1130.650024 55.054951 4860.629883 58.065861 39525.199219 60.08149 9599.339844 60.815731 1122.959961 64.787071 1173.27002 70.06588 1350.969971 72.081512 6467.700195 73.065353 51053.289062 78.890739 1283.550049 84.081261 7514.310059 86.096832 3448.139893 86.570488 1434.949951 87.044418 341627.625 88.04776 2431.689941 89.048553 1714.050049 91.05439 1412.079956 92.548882 4658.930176 95.454857 1258.359985 101.882591 1562.48999 105.794533 1324.959961 114.091232 1834.910034 115.122948 59502.378906 118.065201 2384.189941 121.124336 1345.079956 123.092033 1547.079956 129.10202 56343.929688 129.111984 1881.329956 132.090912 4011.439941 132.101028 2747.620117 134.095612 1719.619995 141.101654 3740.02002 143.117126 2048.23999 146.117142 45483.019531 155.976288 1334.859985 159.064789 5816.589844 159.101425 6706.370117 176.106262 1365.420044 182.633179 3225.429932 186.159607 5888.490234 218.138519 20423.689453 218.174316 330580.90625 218.641953 3028.169922 220.867783 1564.800049 223.34729 1434.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017390420 PEPMASS=214.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-methyl-2-buten-1-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H24NO2/c1-11(2)8-10-15-12(14)7-6-9-13(3,4)5/h8H,6-7,9-10H2,1-5H3/q+1 INCHIAUX=YKCDHXLTVZVIBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390420 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390420 SCANS=34634 56.848671 5619.149902 58.063969 6478.009766 58.06636 21601.349609 59.538738 5016.350098 60.081509 380721.21875 60.084671 9074.089844 69.070503 673299.5625 82.020081 6463.580078 82.024597 5759.089844 82.987633 6296.200195 87.044456 1962056.5 92.547852 9919.830078 92.552879 11933.009766 93.6138 5591.240234 125.761383 6736.870117 128.143478 37748.71875 146.093491 24049.039062 146.117188 3255774.5 156.554993 5874.620117 214.136444 15976.049805 214.179504 1935954.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390421 PEPMASS=218.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2-butanediol (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(CO)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C11H24NO3/c1-5-10(9-13)15-11(14)7-6-8-12(2,3)4/h10,13H,5-9H2,1-4H3/q+1 INCHIAUX=KHXXOJRDIKQQQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390421 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390421 SCANS=34635 54.120049 1130.650024 55.054951 4860.629883 58.065861 39525.199219 60.08149 9599.339844 60.815731 1122.959961 64.787071 1173.27002 70.06588 1350.969971 72.081512 6467.700195 73.065353 51053.289062 78.890739 1283.550049 84.081261 7514.310059 86.096832 3448.139893 86.570488 1434.949951 87.044418 341627.625 88.04776 2431.689941 89.048553 1714.050049 91.05439 1412.079956 92.548882 4658.930176 95.454857 1258.359985 101.882591 1562.48999 105.794533 1324.959961 114.091232 1834.910034 115.122948 59502.378906 118.065201 2384.189941 121.124336 1345.079956 123.092033 1547.079956 129.10202 56343.929688 129.111984 1881.329956 132.090912 4011.439941 132.101028 2747.620117 134.095612 1719.619995 141.101654 3740.02002 143.117126 2048.23999 146.117142 45483.019531 155.976288 1334.859985 159.064789 5816.589844 159.101425 6706.370117 176.106262 1365.420044 182.633179 3225.429932 186.159607 5888.490234 218.138519 20423.689453 218.174316 330580.90625 218.641953 3028.169922 220.867783 1564.800049 223.34729 1434.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017390422 PEPMASS=510.524 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-hexacosanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C33H68NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-36-33(35)30-29-31-34(2,3)4/h5-32H2,1-4H3/q+1 INCHIAUX=MYLDKIYKDFEFIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390422 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390422 SCANS=34636 53.88834 1409.209961 55.27372 1423.089966 56.724468 1802.689941 66.832237 1510.339966 68.461731 1357.030029 87.044441 34817.480469 92.5495 8191.569824 119.547707 1802.599976 121.743881 1813.699951 134.147293 1777.910034 189.620804 1915.199951 250.062393 1902.589966 272.066864 1964.73999 291.400574 1773.869995 307.151276 1829.810059 510.451324 2615.959961 510.522949 39331.621094 END IONS BEGIN IONS TITLE=CCMSLIB00017390423 PEPMASS=350.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_farnesol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C22H40NO2/c1-19(2)11-8-12-20(3)13-9-14-21(4)16-18-25-22(24)15-10-17-23(5,6)7/h11,13,16H,8-10,12,14-15,17-18H2,1-7H3/q+1 INCHIAUX=NXOTVCACSHTRCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390423 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390423 SCANS=34637 51.441669 5903.75 53.37664 6712.620117 57.070591 14282.980469 58.06599 16470.5 58.940151 5661.930176 59.073811 6555.379883 60.08147 815988.25 60.08403 9909.719727 60.084709 15006.200195 62.323521 6611.490234 67.054764 30645.380859 67.698387 7529.649902 69.070488 113371.28125 74.156029 7110.640137 79.054672 58843.128906 81.070297 938684.6875 83.085747 10929.360352 87.044403 2014404.625 87.055313 11663.679688 91.054497 8530.080078 92.551064 16066.280273 93.070183 93876.828125 95.07943 8600.169922 95.085739 287470.5625 95.091797 9126.19043 97.101761 10912.820312 97.289597 6537.009766 104.815933 7388.430176 105.054771 8712.209961 107.085617 91529.796875 109.10128 89790.523438 121.101051 218907.890625 123.116417 48808.878906 126.780502 7408.339844 129.228012 7186.850098 135.116394 54958.441406 137.132065 286878.625 140.501526 7659.430176 146.093048 39662.609375 146.117111 6380770.5 146.135742 31060.189453 146.141312 41913.230469 149.131943 131934.03125 163.148163 17819.880859 264.26712 13416.519531 297.401215 9217.759766 318.692688 7875.330078 350.303986 1708202.625 END IONS BEGIN IONS TITLE=CCMSLIB00017390424 PEPMASS=308.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_D(-)-Fructose (known isomers: 9; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO INCHI=InChI=1S/C13H26NO7/c1-14(2,3)6-4-5-11(19)21-13(10(18)8-16)12(20)9(17)7-15/h10,12-13,15-16,18,20H,4-8H2,1-3H3/q+1/t10-,12-,13-/m1/s1 INCHIAUX=AYELHQGBHPBJAD-RAIGVLPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390424 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390424 SCANS=34638 53.49205 1200.75 57.034229 1932.650024 58.065739 2416.669922 60.081329 4518.720215 61.029049 2221.570068 68.981354 1273.199951 69.034058 15612.80957 69.148453 1247.339966 71.049469 2815.01001 81.034012 2215.98999 81.407433 1373.25 85.02887 19876.439453 86.096817 3490.469971 87.044456 72520.273438 89.060066 14824.80957 92.549271 2984.719971 97.028679 12446.980469 99.044182 4821.759766 101.023376 3794.600098 109.028351 2440.909912 113.059631 4689.819824 114.091393 58063.808594 114.098053 1198.109985 115.038963 2154.48999 121.802658 1551.400024 123.091553 38860.441406 127.030083 2517.27002 127.038803 27315.099609 129.10199 56676.421875 132.101532 6109.089844 133.0858 2912.610107 145.049149 22108.779297 146.117233 78199.460938 163.059097 1681.73999 177.110611 1934.459961 308.169037 231480.796875 308.205475 89556.453125 308.240753 1250.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390425 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2-butene-1,4-diol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCC=CCO INCHI=InChI=1S/C11H22NO3/c1-12(2,3)8-6-7-11(14)15-10-5-4-9-13/h4-5,13H,6-10H2,1-3H3/q+1 INCHIAUX=QYOUZFDNDMCGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390425 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390425 SCANS=34639 54.039188 1767.75 58.066158 2490.649902 58.137131 1167.719971 60.081551 7969.109863 68.035301 1259.619995 69.03421 2478.27002 71.049721 13115.280273 78.43869 1244.829956 81.601898 1484.560059 86.096848 3882.199951 87.033318 4832.680176 87.044472 786872.375 87.055603 5143.790039 90.386497 1315.109985 92.548523 1792.699951 92.553299 1953.23999 100.075974 4058.560059 105.055069 2698.969971 114.091278 2286.120117 127.094917 1433.97998 128.06958 1348.400024 129.102173 1989.27002 130.08638 1876.540039 131.048676 2633.72998 145.134216 1992.560059 146.117203 33211.160156 156.149353 4680.509766 157.085373 9546.169922 157.152359 10175.320312 171.148697 4362.02002 202.881851 1341.540039 216.142639 10758.299805 216.158829 554563.6875 216.203445 5435.259766 221.816208 1537.609985 231.92395 1485.369995 END IONS BEGIN IONS TITLE=CCMSLIB00017390426 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2-butene-1,4-diol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCC=CCO INCHI=InChI=1S/C11H22NO3/c1-12(2,3)8-6-7-11(14)15-10-5-4-9-13/h4-5,13H,6-10H2,1-3H3/q+1 INCHIAUX=QYOUZFDNDMCGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390426 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390426 SCANS=34640 52.501652 2964.02002 53.103821 3091.47998 54.038879 6156.759766 58.066059 8266.75 60.081551 47559.371094 69.034126 6057.740234 71.049782 48541.648438 72.427513 3757.77002 75.794762 3390.719971 76.502769 3782.52002 79.189888 4053.01001 87.03035 5363.359863 87.044456 3585297.0 87.055496 21896.070312 87.06794 6190.850098 92.549896 6205.620117 105.055054 8580.269531 130.122757 7999.27002 131.048431 4839.830078 145.133957 4233.439941 146.007523 4192.330078 146.105545 9313.049805 146.117126 159959.71875 157.096939 3964.669922 170.594543 4195.950195 181.479492 3933.899902 183.921616 4164.410156 216.158829 2524551.5 216.202148 16241.700195 END IONS BEGIN IONS TITLE=CCMSLIB00017390427 PEPMASS=322.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_tetraethylene glycol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCOCCOCCOCCO INCHI=InChI=1S/C15H32NO6/c1-16(2,3)6-4-5-15(18)22-14-13-21-12-11-20-10-9-19-8-7-17/h17H,4-14H2,1-3H3/q+1 INCHIAUX=XKVYFFROHUHXBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390427 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390427 SCANS=34641 60.08136 2679.350098 73.065407 1733.160034 80.554459 2984.26001 85.720543 1298.040039 87.044357 5777.299805 89.060089 194151.359375 89.064781 2524.800049 89.065903 3093.090088 92.547333 2074.709961 92.552551 3576.830078 105.710953 1409.430054 107.070068 8870.30957 113.05983 2663.080078 128.106781 5331.189941 129.109894 4539.120117 130.085876 3406.129883 133.085693 53940.929688 133.094116 1488.27002 134.551132 1603.98999 142.133438 11781.80957 143.138016 10758.259766 146.117798 2720.22998 166.080292 23217.880859 166.092865 2382.370117 167.071365 2520.77002 167.08371 15865.599609 177.111603 49286.910156 177.127121 1652.719971 226.90274 1637.959961 275.356781 1538.050049 322.142487 5462.810059 322.221313 693468.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390428 PEPMASS=322.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_tetraethylene glycol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)OCCOCCOCCOCCO INCHI=InChI=1S/C15H32NO6/c1-16(2,3)6-4-5-15(18)22-14-13-21-12-11-20-10-9-19-8-7-17/h17H,4-14H2,1-3H3/q+1 INCHIAUX=XKVYFFROHUHXBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390428 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390428 SCANS=34642 60.081501 3739.909912 66.837097 1407.01001 73.065331 4605.310059 80.554367 2965.52002 87.044411 10637.049805 89.060066 361716.03125 91.075623 2374.0 92.552032 2622.659912 107.070374 14245.519531 113.059631 4516.609863 130.086014 3807.429932 133.075226 3756.449951 133.085602 110185.507812 133.096008 2308.360107 146.116943 3015.429932 151.095505 2565.050049 160.841003 1737.670044 166.133865 1693.199951 175.58902 1777.839966 177.099869 1682.119995 177.111633 81173.273438 177.127441 3109.199951 207.913208 1820.25 224.826523 1749.910034 262.217529 1956.880005 322.142487 10422.219727 322.157837 6288.959961 322.221222 1226761.75 322.284363 7221.209961 322.299805 9086.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390429 PEPMASS=444.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_chimyl alcohol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C26H54NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-25(28)24-31-26(29)20-19-21-27(2,3)4/h25,28H,5-24H2,1-4H3/q+1/t25-/m1/s1 INCHIAUX=UFSJUTCBHFYDEW-RUZDIDTESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390429 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390429 SCANS=34643 52.87233 1448.069946 57.034111 7430.140137 57.070641 32522.890625 58.495171 1402.119995 60.076801 1481.719971 60.081341 3382.23999 63.530331 1711.699951 65.856987 1485.640015 71.086143 40174.378906 75.044617 46067.210938 79.142899 1702.310059 82.31263 1846.97998 85.101578 30801.929688 87.039429 2147.169922 87.044518 45807.5 90.976807 3601.060059 92.549133 3349.449951 97.101196 2736.219971 99.116966 3319.300049 113.132599 3125.129883 146.117493 4145.879883 158.964127 2037.630005 173.001053 1580.780029 210.012177 1617.709961 275.395905 1806.939941 299.293854 9076.709961 441.903961 1755.589966 444.403229 384772.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390430 PEPMASS=272.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_5-nonanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H34NO2/c1-6-8-11-15(12-9-7-2)19-16(18)13-10-14-17(3,4)5/h15H,6-14H2,1-5H3/q+1 INCHIAUX=ZWAJMWCNSWKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390430 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390430 SCANS=34644 50.212379 893.76001 56.31234 1013.190002 57.161861 1189.079956 60.081581 7373.060059 60.453091 1210.98999 75.560097 1384.930054 87.044418 108689.882812 87.048958 1583.910034 92.550072 3013.790039 129.100891 1425.119995 130.06488 2479.0 146.117218 32078.029297 152.799286 1553.459961 158.095657 3400.310059 272.257446 54489.929688 END IONS BEGIN IONS TITLE=CCMSLIB00017390431 PEPMASS=272.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_5-nonanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H34NO2/c1-6-8-11-15(12-9-7-2)19-16(18)13-10-14-17(3,4)5/h15H,6-14H2,1-5H3/q+1 INCHIAUX=ZWAJMWCNSWKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390431 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390431 SCANS=34645 50.81992 1207.040039 60.08123 4512.439941 64.169006 1128.599976 66.23851 1059.910034 68.510658 1149.77002 69.705971 1257.030029 71.086327 1772.459961 83.037613 1248.73999 87.044434 113582.398438 87.049103 1798.449951 87.0522 1689.069946 92.548019 1981.949951 92.552971 2291.320068 94.60659 1268.359985 123.822372 1310.170044 130.064499 2034.939941 135.35498 1713.439941 142.133118 1708.369995 146.11705 17330.849609 153.230835 1290.540039 158.096024 2960.949951 272.22699 1483.800049 272.257385 71439.90625 272.287384 2968.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390432 PEPMASS=270.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_kojic acid (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1coc(CO)cc1=O INCHI=InChI=1S/C13H20NO5/c1-14(2,3)6-4-5-13(17)19-12-9-18-10(8-15)7-11(12)16/h7,9,15H,4-6,8H2,1-3H3/q+1 INCHIAUX=FBVOBKXIBXYBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390432 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390432 SCANS=34646 54.519951 1299.77002 59.830872 1397.380005 60.08152 13163.570312 67.018478 11931.360352 69.034073 15325.160156 71.702278 1575.800049 86.096786 1733.109985 87.044449 4619.22998 92.547157 3007.110107 92.552597 3677.429932 97.028664 164420.015625 111.091438 3014.439941 114.091553 2767.929932 115.086761 1478.189941 125.004257 5408.910156 125.023178 798599.25 125.037888 3186.939941 125.042229 5331.189941 128.106781 33765.769531 129.110092 3746.080078 140.117966 5755.220215 140.447754 1455.599976 141.121353 3493.419922 143.033447 11396.080078 146.118225 1492.109985 168.112473 2296.570068 170.164413 2336.070068 171.167862 1833.51001 210.158951 1732.689941 211.059708 20167.779297 211.163254 7546.459961 270.13269 600674.125 279.780975 1708.160034 END IONS BEGIN IONS TITLE=CCMSLIB00017390433 PEPMASS=270.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_kojic acid (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Oc1coc(CO)cc1=O INCHI=InChI=1S/C13H20NO5/c1-14(2,3)6-4-5-13(17)19-12-9-18-10(8-15)7-11(12)16/h7,9,15H,4-6,8H2,1-3H3/q+1 INCHIAUX=FBVOBKXIBXYBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390433 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390433 SCANS=34647 52.121651 1234.030029 60.081539 8676.379883 61.683128 1234.400024 67.018463 5350.850098 69.034157 13666.379883 70.037354 1800.76001 83.96312 1469.069946 86.096848 2496.659912 87.044472 2527.439941 92.54776 1866.97998 92.552513 2349.280029 97.028679 73209.117188 97.034157 1386.709961 97.084053 1902.47998 97.445877 1583.469971 125.004059 2290.01001 125.02317 375250.4375 126.091072 9558.259766 127.094704 7864.169922 128.106781 58501.371094 129.101898 1517.98999 129.110291 23733.349609 140.108139 1098.069946 140.117767 33143.621094 141.121582 32566.529297 143.033737 13082.169922 156.150635 1682.75 210.15918 12553.469727 211.059448 19592.740234 211.162766 48163.699219 262.165649 1722.930054 270.132721 328806.96875 270.231812 4414.459961 277.908875 1497.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390434 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390434 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390434 SCANS=34648 57.034359 38310.660156 58.066341 41857.96875 59.07365 20403.130859 60.081612 807540.875 61.028961 4543.22998 63.332821 3602.040039 64.810303 3748.439941 64.852074 3548.300049 69.114853 3814.469971 75.190331 3905.340088 84.960297 28534.5 85.028969 727023.4375 92.550797 13052.44043 102.091698 780503.9375 102.926407 4588.72998 102.970657 8512.169922 103.024979 17197.880859 103.02832 12226.519531 103.039307 2532353.5 103.053436 16177.820312 116.972542 6626.649902 117.979492 6358.259766 121.04966 19059.660156 156.654999 4906.350098 162.053772 6394.77002 162.059219 6310.180176 162.076004 25516.070312 162.083939 63208.050781 162.11232 10372414.0 162.134033 53744.148438 162.140671 68581.5 162.148788 22169.050781 END IONS BEGIN IONS TITLE=CCMSLIB00017390435 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390435 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390435 SCANS=34649 51.40374 3295.389893 57.034351 37787.28125 58.063202 9383.860352 58.06628 43634.679688 59.07402 17307.339844 60.081612 846340.6875 60.083961 15057.0 61.006821 4202.660156 61.029259 7237.790039 62.359619 3404.959961 63.153671 3484.300049 67.748009 3511.26001 84.960243 38247.128906 85.028954 744863.0 86.097061 6510.060059 92.550484 10624.780273 100.112961 4033.23999 102.091667 729197.625 102.970284 11935.110352 103.025032 16495.689453 103.027771 9405.240234 103.039299 2476714.5 103.05764 8698.889648 114.114998 7819.0 116.071053 4019.679932 120.981133 5560.77002 121.049667 19755.720703 143.11731 10293.349609 162.075577 18105.570312 162.083618 60117.308594 162.112259 9884692.0 162.123199 151258.234375 162.140259 73181.382812 162.148117 24481.589844 162.164917 8445.360352 162.171188 8258.349609 170.165543 5453.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017390437 PEPMASS=456.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_estrone (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)C[N+](C)(C)C INCHI=InChI=1S/C27H38NO5/c1-17(29)32-20(16-28(3,4)5)15-26(31)33-19-7-9-21-18(14-19)6-8-23-22(21)12-13-27(2)24(23)10-11-25(27)30/h7,9,14,20,22-24H,6,8,10-13,15-16H2,1-5H3/q+1/t20?,22-,23-,24+,27+/m1/s1 INCHIAUX=VEKWZDPOUHXKQR-SSPXWRALSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390437 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390437 SCANS=34651 50.69672 60445.601562 57.074348 2430.560059 60.0816 22067.830078 67.054573 7695.930176 79.054482 7469.02002 81.033974 3622.300049 81.070251 17388.839844 83.644676 2462.22998 84.081497 15575.299805 84.293007 4289.089844 85.028587 4062.5 91.05452 11240.089844 92.551277 4966.790039 93.070412 13716.450195 95.049393 3316.280029 95.085876 17932.740234 97.065201 79067.5 99.852783 2523.620117 105.070267 20897.669922 107.048882 11669.009766 107.085732 19905.890625 109.06469 3539.570068 109.094429 3406.01001 109.101379 58286.878906 115.053864 11080.769531 117.062798 3361.699951 117.069962 35931.640625 119.085258 8185.899902 121.064346 9687.910156 121.100227 2875.840088 123.080322 5899.089844 123.091362 6299.950195 128.062027 19287.199219 129.069748 82840.15625 129.101517 4000.120117 131.040405 4067.919922 131.049149 53503.289062 131.085464 18430.859375 133.064743 29293.029297 133.100906 26860.640625 135.115967 3200.419922 141.059647 3056.98999 141.069702 37171.171875 142.077011 9598.330078 143.085449 37866.160156 144.056747 6237.529785 145.064621 210098.234375 145.076508 4822.830078 145.100342 12076.719727 147.080185 16153.19043 147.116394 8233.910156 149.095627 8765.379883 151.111694 36930.269531 153.068741 4365.02002 154.077057 4117.100098 155.059921 3460.879883 155.085129 33531.660156 157.064499 19986.929688 157.100754 30950.619141 159.080353 23124.949219 159.116669 15796.209961 161.095444 4507.939941 163.111343 4906.109863 165.070038 6537.919922 167.084717 11694.639648 169.100983 31811.800781 171.080322 20831.839844 171.116638 4267.080078 173.059525 218102.296875 173.094742 5618.649902 178.077362 3808.429932 178.096771 4467.52002 179.084824 9881.530273 180.09343 4817.649902 181.100861 16440.109375 183.07962 7649.720215 183.115753 14540.709961 185.095398 11563.830078 187.074524 11820.280273 192.093231 2760.97998 193.101074 16620.130859 194.072952 3028.419922 194.109024 3606.090088 195.080185 6832.859863 195.116104 7872.259766 196.12352 4055.699951 197.096313 14012.240234 199.074738 8656.160156 199.110413 4682.470215 205.100052 6244.25 207.11676 6405.120117 209.096115 13977.950195 209.132568 12992.209961 211.111008 8660.820312 211.147797 10953.169922 213.089737 3597.110107 213.125977 3556.5 220.12384 4631.220215 221.096573 3297.189941 223.111526 5982.540039 223.147125 6216.549805 225.091476 9595.379883 225.126953 7665.600098 227.142899 9366.089844 235.146698 4650.22998 251.142349 17417.890625 253.157883 4304.540039 271.169922 6325.759766 277.160034 2876.580078 281.16275 13888.75 281.191742 3740.429932 291.173065 5949.919922 295.168884 28540.330078 297.146057 3032.709961 309.184235 10324.540039 319.168579 6393.009766 337.093903 13567.919922 337.113586 9861.959961 337.179016 2128917.75 337.263062 14608.219727 396.252655 39912.269531 397.201141 9263.980469 456.142029 6653.140137 456.273621 1078596.375 468.608002 3061.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390438 PEPMASS=272.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-buten-2-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CC(C)(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H26NO4/c1-8-14(3,4)19-13(17)9-12(18-11(2)16)10-15(5,6)7/h8,12H,1,9-10H2,2-7H3/q+1 INCHIAUX=RPUNFTJAHGAWNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390438 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390438 SCANS=34652 51.030079 7031.120117 56.01379 28697.119141 57.017269 9222.950195 57.034302 14451.879883 57.495449 4710.22998 58.065922 63728.429688 59.073971 16487.320312 60.078411 9284.240234 60.08157 340085.34375 60.08416 5695.430176 60.084702 11124.929688 67.054604 7754.680176 69.07058 559262.6875 70.065643 5293.299805 72.045059 32126.429688 72.081306 11220.110352 73.048477 11367.889648 84.04493 53631.238281 84.081337 36321.558594 84.64901 5278.72998 85.018227 22756.009766 85.020287 13259.519531 85.028923 3350115.25 85.03952 27127.910156 85.042702 7701.839844 85.04847 24868.939453 85.084686 6435.419922 86.097008 12948.200195 87.091919 6731.700195 92.551567 20016.660156 104.257469 5555.77002 112.076057 15890.330078 113.070992 13113.179688 114.074409 37723.980469 115.059433 6232.319824 115.086723 30810.550781 116.089523 6970.330078 123.091766 20916.720703 126.074593 10256.519531 127.050163 34817.949219 127.082253 23301.75 128.053543 25669.550781 128.070175 7170.410156 128.090057 25740.439453 128.143204 14207.75 129.078445 15542.330078 129.102173 84583.226562 130.105591 6537.779785 137.306946 5606.450195 141.06485 9960.740234 141.963104 31436.669922 142.00499 6686.580078 143.045135 18333.609375 143.117691 25107.380859 144.048874 12955.580078 144.085648 57536.308594 144.101654 481795.0 144.113663 7947.290039 145.049332 1084391.625 145.093704 7723.040039 145.707413 5854.600098 149.060013 13419.19043 150.062881 8691.30957 150.091431 5997.879883 155.97879 177462.953125 156.138214 47211.410156 156.149048 8520.05957 167.081741 11157.209961 169.096512 23023.619141 169.109573 6201.279785 169.994598 125673.546875 173.056824 9761.599609 174.05751 6685.410156 181.097137 9818.410156 183.076111 134396.703125 183.093765 9868.169922 183.149246 23575.339844 183.993652 13855.94043 184.010178 317245.53125 184.079697 300424.53125 185.093307 9864.269531 186.087433 12641.469727 187.090179 21843.509766 196.108032 15948.610352 197.110809 51891.488281 198.086868 15658.209961 198.122498 8214.620117 199.070999 7157.140137 199.089905 22500.859375 199.956757 27371.800781 200.102264 10780.469727 200.959793 11417.980469 201.036758 115002.882812 201.105698 18581.259766 201.196167 17529.560547 204.082977 26682.400391 204.092392 13063.389648 204.122711 3366618.75 204.162338 23066.220703 204.173782 8036.850098 209.164139 12840.55957 211.107269 29494.179688 211.180222 45800.460938 212.164215 6795.02002 213.042526 13460.480469 213.105789 6456.810059 214.118591 51723.589844 215.121658 199978.15625 216.096909 10481.089844 217.101059 34607.378906 226.118179 36736.769531 227.015305 51797.121094 227.101562 31206.650391 227.121536 156448.25 227.142471 8803.5 227.157288 10109.009766 236.139297 6317.259766 241.073135 27004.210938 241.099869 29953.410156 254.149048 11795.05957 254.223282 6319.890137 271.99646 240398.515625 272.022766 3521.469971 272.027618 6889.259766 272.184784 1158514.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390439 PEPMASS=342.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_L(-)-menthol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC1CC(C)CCC1C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H36NO4/c1-13(2)17-9-8-14(3)10-18(17)24-19(22)11-16(23-15(4)21)12-20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/q+1 INCHIAUX=GEYJPFMIHAIWAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390439 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390439 SCANS=34653 50.52998 1203.75 55.05508 9159.299805 57.03455 1745.819946 57.070728 21777.140625 58.06596 6799.899902 59.073879 1358.910034 60.078739 2552.110107 60.081581 29715.279297 64.122627 1673.02002 69.070732 10794.410156 71.08622 3232.699951 72.045197 7973.089844 77.722862 1402.040039 81.070488 13222.099609 83.078796 1931.01001 83.086113 127353.890625 84.081306 5933.180176 85.018204 2224.580078 85.028954 315850.59375 86.096977 3881.350098 92.548042 2960.25 92.553047 3448.449951 96.80188 1470.079956 97.065033 2522.850098 97.101517 17969.279297 102.910606 1663.199951 123.091972 3704.0 128.107132 6114.77002 129.078918 3326.120117 129.102051 13706.110352 129.841675 1759.97998 139.147888 40168.878906 144.101761 22415.619141 145.032303 2159.25 145.049393 95383.0625 151.112442 1767.109985 153.127686 2035.97998 167.082169 2046.920044 169.13382 2740.350098 182.86705 1516.709961 183.075775 2432.23999 195.112534 9813.75 196.792648 1739.23999 203.193146 1742.48999 204.122818 231252.6875 207.174698 6560.890137 211.107513 3342.01001 212.163864 7761.450195 219.173767 2158.649902 226.2155 3104.060059 253.178436 2938.959961 253.227951 3825.76001 260.168762 1652.550049 265.179169 7082.569824 278.211029 7179.25 279.24234 6454.870117 281.258362 12851.290039 282.241211 2665.280029 324.188599 2770.27002 324.300018 3369.100098 342.229889 7754.819824 342.263214 308731.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390440 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_benzyl alcohol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCc1ccccc1)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO4/c1-13(18)21-15(11-17(2,3)4)10-16(19)20-12-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/q+1 INCHIAUX=SUOQHQWVWGOLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390440 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390440 SCANS=34654 50.714279 1937.810059 55.05513 2534.75 56.05014 2261.97998 58.065979 36698.828125 60.081619 12760.400391 64.99749 2920.199951 65.03949 3520.790039 67.054932 3653.320068 68.050217 4137.279785 68.869102 1803.160034 70.065758 5600.379883 71.08625 25490.580078 72.04496 6057.819824 72.089569 9502.820312 73.554817 2264.25 77.51149 2843.820068 78.773232 2070.469971 79.042152 2083.699951 79.054718 11311.509766 80.049797 3018.189941 82.06575 5958.27002 83.013397 2393.969971 83.649178 2339.340088 84.081322 27504.279297 85.02887 5204.0 86.060783 3650.370117 86.096962 9282.860352 91.054703 176470.625 92.548668 3203.919922 94.065529 34786.621094 95.04937 3453.439941 96.081284 2074.97998 99.080757 18691.5 100.083977 6808.290039 102.01078 8794.25 104.00769 9333.400391 104.473717 2084.969971 105.070099 9677.959961 106.023369 10470.530273 107.0494 75073.726562 107.060463 4567.830078 108.06855 3650.439941 108.080917 11136.540039 109.064949 27396.529297 109.071373 3651.969971 109.084343 2331.76001 110.060341 6090.049805 111.055939 2840.590088 112.075783 11106.870117 115.087151 5440.700195 115.981453 2590.27002 116.06218 4514.189941 117.069946 8674.540039 119.060783 23174.890625 119.085632 183662.140625 120.152832 2012.099976 122.018227 2706.560059 122.060707 27910.609375 122.096123 5374.5 123.091713 425342.4375 124.075752 3451.290039 124.095238 244435.453125 125.986366 2339.469971 128.04921 3857.120117 128.061646 2645.620117 129.05307 4656.879883 129.069901 30641.119141 129.102097 20452.769531 130.041626 8030.97998 130.064545 3462.120117 131.068756 2293.100098 131.085526 6995.850098 132.056793 9629.389648 133.064468 28499.259766 134.018005 4192.569824 135.044449 2735.459961 136.039688 5198.870117 139.086594 5625.669922 139.222656 2271.320068 140.070282 38261.378906 143.117706 3542.189941 144.080917 2208.870117 144.10173 6178.310059 145.064941 7190.439941 145.577759 2319.870117 147.070236 4022.040039 147.080215 175225.609375 149.107422 3800.860107 150.013382 7420.339844 150.055008 26230.679688 150.090668 3185.590088 152.028458 3917.959961 152.081711 2822.439941 153.101746 2190.120117 155.081268 10058.200195 156.044144 5504.819824 157.049606 4397.02002 157.06456 5559.810059 160.039413 4544.060059 160.051727 15879.669922 165.066391 3502.110107 165.10173 5530.75 167.081589 7922.120117 168.06543 3845.389893 169.09729 3538.050049 171.148926 2987.600098 175.043747 11323.030273 175.0504 10127.629883 175.075134 1699239.125 175.100388 9301.620117 175.106567 10996.219727 175.115692 4216.75 177.059891 14358.769531 177.102692 5130.069824 178.049026 9921.089844 179.080704 3246.01001 183.075836 3465.439941 185.074112 3026.139893 185.091705 6727.149902 193.060242 6029.97998 193.097733 21237.109375 195.076447 7437.600098 195.11235 23466.630859 200.164062 2512.439941 203.038895 15566.19043 203.080841 3230.73999 205.054932 21698.75 205.095459 6006.419922 206.080521 3230.860107 208.144791 5085.370117 221.049088 4275.810059 221.091675 124917.28125 221.124603 3007.820068 223.065979 10560.629883 223.106369 3512.060059 223.129837 4335.75 231.071091 24207.800781 233.086182 126030.273438 234.14798 32617.580078 235.096893 23026.320312 240.112015 2745.129883 248.138382 2607.090088 248.982712 3993.949951 249.085037 73170.296875 249.124512 5349.649902 264.04129 4181.319824 264.21521 21845.880859 276.128632 72633.492188 276.159698 3118.790039 277.07782 2656.070068 279.064484 15762.820312 283.381256 2252.800049 294.092316 14847.44043 294.139679 46312.410156 294.169678 350399.5 294.224915 953268.625 294.278259 5202.310059 294.291595 5948.149902 END IONS BEGIN IONS TITLE=CCMSLIB00017390441 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_benzyl alcohol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCc1ccccc1)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO4/c1-13(18)21-15(11-17(2,3)4)10-16(19)20-12-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/q+1 INCHIAUX=SUOQHQWVWGOLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390441 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390441 SCANS=34655 51.023899 9948.830078 52.550369 6572.259766 56.865662 6980.180176 58.065941 111272.5 60.081631 42637.550781 65.039291 37641.371094 71.475517 7327.169922 84.081512 75716.203125 84.682411 7108.450195 85.522903 7088.359863 86.096764 16030.269531 89.03891 8891.700195 91.039619 20468.509766 91.042847 62013.488281 91.045189 42222.71875 91.054703 8111917.0 91.063881 44224.390625 91.066597 54712.820312 91.07 20778.910156 91.07682 11161.69043 92.547943 12235.360352 92.55307 16493.910156 94.065483 31465.380859 104.007919 11723.509766 106.023438 22751.169922 112.076157 14108.480469 114.705887 7515.390137 115.086891 21143.050781 120.090897 7566.379883 121.064758 17287.140625 122.06012 32509.359375 122.067841 11385.950195 123.091667 81351.507812 124.094917 17591.210938 129.10202 63377.0 134.018127 9522.320312 139.086075 12248.019531 140.070831 14901.620117 143.117966 13533.589844 144.102417 15028.429688 149.060028 9116.540039 150.01329 9837.080078 150.054703 33153.53125 150.127823 52254.789062 164.070267 13431.429688 167.080963 22798.810547 177.060379 29627.910156 178.045258 8909.209961 178.085815 14642.849609 195.096024 11511.700195 195.112442 58508.269531 203.039566 28952.150391 205.054871 37526.980469 205.090881 9829.049805 221.050247 13000.519531 221.090347 18855.849609 221.163895 14047.419922 223.065308 18663.289062 223.107315 22470.189453 231.070938 45979.289062 233.086166 288682.78125 234.148346 158299.03125 235.015244 20049.429688 235.095535 55439.628906 236.021866 11747.55957 249.081604 67820.851562 249.122726 8015.620117 249.195618 38753.941406 259.149231 7810.919922 264.04129 22512.75 276.12851 145114.875 279.06488 54269.671875 294.091736 59646.921875 294.14212 99685.078125 294.169098 2125432.75 294.255981 24550.720703 END IONS BEGIN IONS TITLE=CCMSLIB00017390442 PEPMASS=288.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(S)-(+)-2-hexanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H30NO4/c1-7-8-9-12(2)19-15(18)10-14(20-13(3)17)11-16(4,5)6/h12,14H,7-11H2,1-6H3/q+1/t12-,14?/m0/s1 INCHIAUX=STZPPPZPQYRSOS-NBFOIZRFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390442 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390442 SCANS=34656 54.1222 1165.089966 55.018742 2181.280029 57.034191 1725.26001 57.835419 1292.469971 58.065922 4513.5 58.606899 1164.099976 60.0816 9987.049805 69.070549 1463.0 71.59481 1314.849976 72.045082 11048.200195 78.34713 1200.439941 84.044853 3268.73999 84.081284 2061.830078 85.0289 304314.15625 85.101624 3597.02002 86.096718 2563.820068 92.547577 2813.560059 92.553642 3015.189941 96.9067 1348.449951 98.096893 1647.22998 100.07608 2596.5 102.010979 3817.280029 107.168182 1272.869995 112.039757 1847.180054 115.086998 3472.899902 121.028633 1892.199951 123.091751 9148.230469 129.102112 10424.389648 131.085724 3509.179932 135.080215 3987.870117 140.070541 1793.26001 140.10643 1620.180054 141.06543 19797.449219 142.133835 1918.329956 144.056839 4107.040039 144.101822 11641.860352 145.039764 2191.899902 145.049286 147710.09375 148.016068 2375.110107 158.059372 1830.439941 159.080109 15803.759766 160.143875 3876.889893 168.148941 2799.389893 181.097839 2427.350098 183.076157 44730.320312 187.074417 25343.529297 188.107056 1870.650024 197.582962 1486.859985 201.042389 12034.549805 203.130325 13505.110352 204.122513 48733.421875 207.077072 1773.660034 211.107498 1845.119995 215.081848 3887.22998 225.086746 18408.759766 227.102249 3496.189941 227.121521 1944.790039 228.195541 2687.090088 229.074081 7222.819824 229.0952 1897.48999 232.132782 2461.820068 243.052368 12179.660156 260.125214 2061.280029 270.143951 7136.97998 270.216217 1607.77002 288.13443 9461.839844 288.168152 1889.050049 288.184052 3647.679932 288.21637 133601.203125 288.246155 4523.509766 288.698944 2557.169922 END IONS BEGIN IONS TITLE=CCMSLIB00017390443 PEPMASS=372.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-dodecanol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C21H42NO4/c1-7-8-9-10-11-12-13-14-15-18(2)25-21(24)16-20(26-19(3)23)17-22(4,5)6/h18,20H,7-17H2,1-6H3/q+1 INCHIAUX=QUEITRLLTJIZSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390443 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390443 SCANS=34657 50.945999 27751.910156 53.25153 32217.080078 57.034222 42636.308594 57.070709 897761.9375 60.081551 214737.203125 71.086243 598826.625 78.541588 29554.660156 84.081367 129171.570312 85.028923 13011657.0 85.039597 106150.523438 85.101799 316071.34375 92.55114 180353.078125 93.075989 34233.199219 103.039917 34226.449219 123.091713 558677.1875 124.095253 45727.480469 129.101746 68603.523438 144.10199 114135.5625 145.049332 4315554.0 153.089935 42868.351562 157.262817 38273.539062 176.989639 34947.691406 182.128494 245540.484375 253.215179 130261.546875 312.288727 487851.75 313.23703 123100.84375 325.105377 64357.710938 354.144958 86228.296875 372.310059 8761800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390444 PEPMASS=342.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(Z)-4-decen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\CCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-11,18H,6-9,12-16H2,1-5H3/q+1/b11-10- INCHIAUX=ODFXLYYNBOVBFR-KHPPLWFESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390444 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390444 SCANS=34658 50.52998 1203.75 55.05508 9159.299805 57.03455 1745.819946 57.070728 21777.140625 58.06596 6799.899902 59.073879 1358.910034 60.078739 2552.110107 60.081581 29715.279297 64.122627 1673.02002 69.070732 10794.410156 71.08622 3232.699951 72.045197 7973.089844 77.722862 1402.040039 81.070488 13222.099609 83.078796 1931.01001 83.086113 127353.890625 84.081306 5933.180176 85.018204 2224.580078 85.028954 315850.59375 86.096977 3881.350098 92.548042 2960.25 92.553047 3448.449951 96.80188 1470.079956 97.065033 2522.850098 97.101517 17969.279297 102.910606 1663.199951 123.091972 3704.0 128.107132 6114.77002 129.078918 3326.120117 129.102051 13706.110352 129.841675 1759.97998 139.147888 40168.878906 144.101761 22415.619141 145.032303 2159.25 145.049393 95383.0625 151.112442 1767.109985 153.127686 2035.97998 167.082169 2046.920044 169.13382 2740.350098 182.86705 1516.709961 183.075775 2432.23999 195.112534 9813.75 196.792648 1739.23999 203.193146 1742.48999 204.122818 231252.6875 207.174698 6560.890137 211.107513 3342.01001 212.163864 7761.450195 219.173767 2158.649902 226.2155 3104.060059 253.178436 2938.959961 253.227951 3825.76001 260.168762 1652.550049 265.179169 7082.569824 278.211029 7179.25 279.24234 6454.870117 281.258362 12851.290039 282.241211 2665.280029 324.188599 2770.27002 324.300018 3369.100098 342.229889 7754.819824 342.263214 308731.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390445 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCC(O)CO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-8-6-5-7-13(19)11-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=IRHATWGPJPMDQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390445 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390445 SCANS=34659 54.4034 3190.120117 56.050331 4118.290039 58.065971 907140.875 59.071541 3533.620117 59.073811 133131.953125 59.07679 7560.549805 60.081631 6058.970215 68.050491 3427.379883 69.045761 7174.180176 70.065857 8827.389648 71.069206 3830.77002 72.081467 53159.191406 73.076813 8143.149902 73.084923 16426.0 80.050308 6800.919922 84.081261 36433.308594 85.029083 11280.870117 85.077118 4762.009766 85.084663 5122.339844 85.947639 3698.040039 86.060852 4588.919922 86.096687 23322.830078 87.092293 9398.299805 87.100319 7300.77002 89.060257 12490.169922 92.551971 7752.680176 94.065613 3693.899902 101.495667 3739.800049 111.09243 4368.759766 112.07579 18817.0 114.055298 5291.279785 123.091873 15511.410156 126.091583 17511.029297 127.095161 9378.200195 129.05426 4478.040039 129.102264 12623.929688 131.298126 4007.429932 142.085678 4560.200195 142.110977 19824.960938 142.133774 2488204.5 143.137589 2103134.5 143.160614 15464.129883 143.299255 4838.060059 144.101715 148197.828125 152.081345 8869.160156 156.150299 5199.600098 157.096573 4050.040039 170.164551 7341.600098 185.091995 22718.099609 198.160782 6660.109863 206.126236 6224.549805 227.101257 6077.310059 228.134155 5637.790039 241.117905 12453.490234 254.66803 5338.910156 261.136658 10984.700195 288.154694 6787.459961 302.172577 6553.850098 320.128204 21676.490234 320.142853 11013.480469 320.206207 3075313.75 320.266571 16628.970703 320.284149 23135.740234 END IONS BEGIN IONS TITLE=CCMSLIB00017390446 PEPMASS=320.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCC(O)CO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-8-6-5-7-13(19)11-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=IRHATWGPJPMDQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390446 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390446 SCANS=34660 52.4674 6878.97998 53.45919 6698.299805 56.050098 8744.160156 58.065941 1983763.625 59.071491 8219.30957 59.07378 285407.59375 60.081589 40138.25 63.559181 7388.22998 68.05014 81515.65625 69.034271 7703.75 70.065628 8011.25 72.045158 10646.719727 74.071877 7705.049805 78.764 7325.72998 79.055054 10595.540039 80.050301 18800.800781 81.070374 67569.53125 83.060806 13537.709961 84.044823 66930.09375 84.081306 86017.9375 85.028954 160806.46875 85.033638 16603.800781 86.09697 15835.740234 89.060181 143011.90625 92.549026 12946.820312 96.044952 32933.320312 99.080803 76519.96875 103.990601 13208.360352 104.34256 8545.69043 111.336807 8282.009766 112.068962 6486.310059 112.075844 401395.15625 115.086861 11440.980469 116.026314 30249.419922 117.091431 16368.30957 123.091766 36601.679688 126.091454 8425.570312 126.11409 8692.25 129.054947 14174.459961 129.10228 28884.880859 133.085632 32674.269531 142.133972 11788.330078 144.020752 28542.089844 144.0849 10600.429688 144.101715 322870.3125 145.049652 18680.099609 145.096664 42428.398438 149.011322 12519.490234 152.081635 12121.469727 162.031311 40229.378906 167.066422 20421.400391 167.07074 12046.639648 167.081223 756198.6875 167.095886 15914.290039 169.084305 19042.460938 171.148682 205459.9375 177.042053 19424.910156 177.111771 25614.080078 181.096832 26746.710938 182.102478 8816.740234 185.092117 23074.009766 198.124176 32114.169922 200.859573 9605.549805 201.112289 20294.529297 204.122833 17165.490234 212.138412 30450.230469 213.146576 12772.790039 215.057465 16017.860352 232.15509 11653.129883 233.032669 16640.400391 233.132782 16412.179688 241.117096 11707.94043 243.052933 34292.960938 257.135559 9287.540039 261.063141 1771524.5 284.189758 11986.049805 320.128845 49283.929688 320.143127 42283.570312 320.206055 7262691.5 320.267914 39275.980469 320.284363 52722.289062 END IONS BEGIN IONS TITLE=CCMSLIB00017390447 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCC(O)CO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-8-6-5-7-13(19)11-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=IRHATWGPJPMDQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390447 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390447 SCANS=34661 55.054939 7312.990234 56.050129 5494.220215 57.034191 9175.570312 57.669449 2745.590088 58.065971 159431.25 59.07386 24789.449219 60.078812 3996.209961 60.0816 61732.191406 61.029041 4121.700195 62.927608 2434.590088 68.050133 8606.419922 69.070351 6787.25 70.065697 8151.209961 72.045097 8620.230469 72.081444 7631.620117 79.054848 43630.039062 80.050346 5630.470215 81.070473 349320.3125 81.07476 6265.109863 82.065811 4742.089844 83.060997 4134.810059 84.045097 20658.759766 84.076599 5320.029785 84.081268 56477.308594 84.61898 3037.25 85.028954 270038.375 85.033333 3697.919922 85.034279 7498.189941 86.096977 29868.089844 87.044243 6740.540039 89.060226 329952.65625 89.064987 5264.830078 89.065903 7606.870117 92.550011 7516.040039 94.065376 5206.930176 94.491096 2948.590088 95.049454 4236.819824 96.044487 9233.879883 96.081207 4465.290039 98.044006 2790.550049 98.060493 10753.740234 99.055649 7746.47998 99.074158 6045.430176 99.080803 186624.40625 99.090446 5589.319824 102.091667 3935.73999 107.070427 12938.580078 110.06031 6361.939941 111.068024 5473.439941 112.064346 4427.580078 112.075943 290907.9375 113.070717 4168.25 115.086906 18863.980469 117.091171 134240.859375 122.083878 3738.669922 122.096329 5352.75 123.091743 72607.617188 124.075569 12333.25 125.070732 7911.779785 126.090927 26880.119141 127.086273 3421.540039 129.07843 4187.709961 129.102234 60382.640625 129.111282 2011.23999 133.085785 90304.90625 136.099426 4048.23999 138.09108 3192.139893 139.086136 4649.799805 140.070251 4989.680176 140.118134 6975.27002 141.064941 6667.899902 141.102432 5644.890137 142.133301 20981.089844 143.117447 4703.959961 144.021408 5207.819824 144.101822 70513.65625 145.049438 38385.171875 145.096985 44688.898438 152.069992 5780.040039 152.081818 8150.470215 153.065781 16504.009766 153.102295 6585.910156 155.081451 5477.700195 155.115891 4055.199951 156.149506 4439.240234 162.030746 4891.299805 163.085175 3287.199951 165.065582 4776.759766 166.073364 5647.049805 167.081421 66255.773438 167.117538 3378.48999 168.077164 5724.5 168.088715 10903.320312 169.096848 12253.379883 169.132858 6476.379883 171.07608 5857.939941 171.148804 53312.5 177.111862 70491.421875 178.096588 9235.950195 179.103928 4218.879883 180.112747 6650.450195 181.096909 66961.976562 181.111862 2865.050049 182.102737 14315.990234 182.128418 13431.959961 183.076019 10932.179688 194.105286 3559.530029 194.128189 12578.990234 195.112305 14991.5 196.107712 9872.580078 197.092484 4167.080078 198.074982 5920.890137 198.12355 17683.220703 198.160934 3982.790039 201.112274 25684.419922 204.122894 23743.560547 207.112579 7771.330078 207.13475 4866.399902 208.14415 49285.988281 209.1474 10955.349609 210.123672 10355.450195 211.130051 6790.129883 212.139099 61432.078125 213.14566 23188.330078 214.154587 4893.200195 215.058273 3385.310059 221.090729 4660.52002 224.138077 3778.899902 233.133789 5670.25 235.106384 8396.070312 238.118591 5101.359863 238.154999 3707.77002 240.170013 6415.029785 243.052582 5890.290039 247.083649 32468.710938 247.118073 5369.649902 257.136841 30915.160156 258.141724 6537.330078 260.184326 22842.849609 261.063141 148647.578125 261.084473 4606.640137 271.055725 3858.389893 271.083008 19809.169922 275.078674 4568.970215 275.152893 4021.889893 278.149719 4997.430176 279.15741 8426.30957 280.159271 4383.759766 282.182861 4158.049805 290.667023 5530.850098 292.163635 3668.47998 302.09024 3653.550049 302.125122 5519.029785 313.223663 3310.01001 320.102173 6543.279785 320.129822 11964.950195 320.141815 10109.400391 320.173676 48899.949219 320.206177 1546373.75 320.266052 5337.100098 320.284485 12604.530273 337.221497 4176.97998 END IONS BEGIN IONS TITLE=CCMSLIB00017390448 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_dl-2-octanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-7-8-9-10-11-14(2)21-17(20)12-16(22-15(3)19)13-18(4,5)6/h14,16H,7-13H2,1-6H3/q+1 INCHIAUX=UHQITLZDUCHFKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390448 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390448 SCANS=34662 56.734421 1397.900024 57.034279 1446.280029 57.070621 6307.259766 58.06591 10668.370117 60.081581 16589.900391 67.35424 1333.369995 71.086113 8735.650391 80.948463 1871.23999 84.081177 4727.870117 85.028923 365863.75 90.299347 1297.280029 92.549438 7456.819824 93.070671 1771.699951 95.086067 1601.130005 100.076767 2021.930054 102.091652 5196.379883 103.094872 2414.0 105.069908 3565.879883 105.77877 1446.910034 109.101257 1843.22998 111.055473 1886.040039 111.538727 1411.349976 112.075493 1720.109985 123.082657 1802.599976 123.091858 5589.080078 124.075653 2243.899902 127.086861 2070.969971 129.102249 13473.360352 129.511215 1626.599976 136.605042 1656.319946 141.066055 2136.340088 144.101379 15941.769531 145.049332 169883.140625 145.063202 1637.25 145.096771 3028.419922 151.853836 1593.97998 154.049454 4341.759766 167.081238 9924.55957 169.096619 4643.120117 171.148254 2829.27002 174.112228 3138.219971 183.076035 5913.0 185.092087 3698.350098 195.098251 1076.060059 195.112534 54484.75 196.116043 18134.419922 204.122681 52689.03125 211.107208 19881.509766 245.223877 2070.110107 252.860016 1585.920044 255.133377 10614.94043 256.165192 10394.870117 256.226593 3712.820068 257.16861 5318.100098 271.128967 4863.189941 298.17569 18175.179688 316.186951 8226.330078 316.247467 184793.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017390449 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_dl-2-octanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-7-8-9-10-11-14(2)21-17(20)12-16(22-15(3)19)13-18(4,5)6/h14,16H,7-13H2,1-6H3/q+1 INCHIAUX=UHQITLZDUCHFKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390449 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390449 SCANS=34663 56.050228 5420.97998 58.065948 534179.5625 59.07378 102872.203125 59.076809 4564.970215 60.081749 3272.52002 67.05481 4312.589844 68.050194 2852.51001 69.070488 2814.080078 70.349007 2424.100098 72.045158 4208.319824 74.060654 9027.580078 79.060249 4950.189941 81.070343 8375.259766 84.045097 3508.129883 84.081284 8958.320312 85.028992 3291.75 86.096863 5302.189941 92.550888 8332.160156 95.086128 3399.0 97.413887 3195.419922 100.075912 6009.600098 102.091743 10950.459961 103.094681 3796.300049 103.146553 2893.879883 109.101486 2794.159912 111.055557 5528.220215 112.07592 6077.060059 123.091766 12273.139648 126.055183 3048.97998 129.101837 19612.320312 129.110229 2938.47998 136.365555 2562.459961 139.049774 2868.02002 139.086578 5491.350098 141.065552 4524.490234 144.101715 610595.25 154.050003 8509.320312 167.0811 16740.160156 167.997452 11264.269531 169.001022 8922.339844 169.096848 10404.519531 171.149155 4307.149902 183.076538 29805.859375 185.091873 7880.339844 193.096558 3844.959961 195.112625 105920.796875 196.116562 29305.929688 199.039261 6413.459961 200.043396 4619.47998 211.107208 33011.480469 213.12413 5738.259766 214.118332 14336.650391 228.037567 7507.47998 237.195328 4459.549805 238.155365 3200.699951 243.116104 3824.550049 255.133606 25084.759766 256.164612 23435.929688 257.168182 8772.929688 271.101562 3532.409912 271.127991 8033.740234 280.235107 3865.219971 298.17572 43513.710938 316.082123 3295.550049 316.170776 13333.05957 316.247589 2773813.0 316.276733 34630.691406 316.306732 18320.800781 316.32428 18153.599609 END IONS BEGIN IONS TITLE=CCMSLIB00017390450 PEPMASS=596.561 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-octacosanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C37H74NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-41-37(40)33-36(42-35(2)39)34-38(3,4)5/h36H,6-34H2,1-5H3/q+1 INCHIAUX=RQJQOYXXRAGNGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390450 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390450 SCANS=34664 57.07056 5248.850098 64.379173 1565.930054 66.284416 3363.01001 66.641533 1740.060059 71.086258 3757.429932 82.965637 1743.47998 85.028954 67890.867188 85.101387 3430.52002 89.060112 7894.089844 92.548508 2616.899902 99.242767 2137.719971 129.101944 2587.709961 133.085739 4543.47998 145.049545 17513.640625 244.765533 2300.02002 263.366821 2134.75 315.660034 2148.780029 393.537628 2144.790039 498.245758 2062.610107 503.382782 2458.23999 596.559998 60760.871094 END IONS BEGIN IONS TITLE=CCMSLIB00017390451 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)CC(C[N+](C)(C)C)OC(C)=O)c1ccccc1 INCHI=InChI=1S/C18H26NO6/c1-13(20)24-15(12-19(2,3)4)11-16(21)25-17(18(22)23-5)14-9-7-6-8-10-14/h6-10,15,17H,11-12H2,1-5H3/q+1/t15?,17-/m1/s1 INCHIAUX=IGDUVKRQYVXRIC-OMOCHNIRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390451 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390451 SCANS=34665 58.065708 17845.150391 58.068199 6017.700195 58.265572 6613.049805 60.08128 23898.679688 67.114594 6142.810059 67.381851 6275.959961 68.04985 7257.450195 69.053268 6541.22998 77.039093 16901.359375 84.081284 33572.230469 85.028442 6484.330078 86.096817 7688.209961 89.287537 5989.990234 91.054672 154707.265625 92.548592 11466.969727 93.070518 53715.210938 94.065521 35861.769531 95.049622 35641.789062 95.06881 15406.69043 97.040154 7754.540039 100.075989 7817.799805 105.033737 9109.459961 105.044907 12753.80957 121.064873 3719669.5 121.082741 28751.029297 123.091743 58987.671875 124.095306 14073.330078 125.071182 17366.119141 129.102234 20448.150391 130.041794 31727.310547 131.045288 11789.219727 141.073883 8130.509766 144.102081 12094.599609 147.06839 10316.540039 148.071198 10054.419922 149.034821 29905.640625 149.041061 20238.929688 149.050507 59821.03125 149.05957 3346120.75 149.084351 20275.970703 149.091553 9456.490234 161.107117 12820.950195 162.111145 20603.039062 167.070114 24634.730469 167.082123 24730.730469 168.084732 16373.870117 193.097488 28940.050781 194.101166 26604.160156 196.109161 7763.52002 206.529831 7498.72998 229.073196 61330.941406 230.07695 79461.773438 292.153229 109612.351562 293.100952 10540.740234 316.185089 24349.880859 323.085999 15937.599609 352.174683 1159179.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390452 PEPMASS=572.466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_cholesterol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)C[N+](C)(C)C INCHI=InChI=1S/C36H62NO4/c1-24(2)11-10-12-25(3)31-15-16-32-30-14-13-27-21-28(17-19-35(27,5)33(30)18-20-36(31,32)6)41-34(39)22-29(40-26(4)38)23-37(7,8)9/h13,24-25,28-33H,10-12,14-23H2,1-9H3/q+1/t25-,28+,29?,30+,31-,32+,33+,35+,36-/m1/s1 INCHIAUX=MMCYPMYETXKYSI-JGGRRTKBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390452 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390452 SCANS=34666 57.070808 2325.689941 58.065891 3202.399902 59.63316 2115.590088 60.081451 6066.430176 62.731178 1721.079956 63.607349 7451.990234 64.622368 1592.579956 69.07045 4891.830078 71.086281 3830.179932 72.045036 2136.51001 79.055061 2903.439941 81.070343 6971.709961 83.085823 3073.850098 85.028976 49444.800781 89.060493 3797.570068 90.06321 2067.790039 92.551964 11581.820312 93.070442 2583.590088 95.085899 12502.330078 97.101303 2597.72998 104.184669 1701.369995 104.912933 1904.040039 105.070107 4031.300049 107.085716 5330.129883 109.101448 11288.129883 111.11692 3310.620117 113.086182 1798.459961 115.737823 2043.47998 119.085602 4540.910156 121.10141 4833.649902 123.091721 16485.580078 123.11705 4134.060059 129.102783 2908.830078 133.085907 4172.910156 133.101181 6644.040039 135.11647 10130.019531 144.101776 12096.929688 145.049133 12323.330078 147.116669 16666.910156 149.131943 9811.169922 159.11673 3101.72998 161.132263 15291.679688 175.148056 7738.080078 182.128769 2061.340088 204.122772 57720.53125 209.276169 2081.030029 212.655365 1905.280029 215.179214 4655.209961 217.746552 2011.51001 227.200729 5286.759766 227.958542 2456.790039 228.204361 6360.790039 229.204758 1967.48999 243.209961 4136.470215 244.85762 2227.060059 247.242737 2145.360107 259.241486 2904.639893 260.03775 2210.48999 305.168732 4280.310059 369.351471 27587.470703 406.52655 2098.530029 411.372437 2744.48999 572.468384 167466.78125 572.597717 2788.899902 582.895569 2249.449951 END IONS BEGIN IONS TITLE=CCMSLIB00017390453 PEPMASS=260.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-2-propanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C13H26NO4/c1-10(15)17-11(9-14(5,6)7)8-12(16)18-13(2,3)4/h11H,8-9H2,1-7H3/q+1 INCHIAUX=XSXPVYAAFLPKRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390453 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390453 SCANS=34667 51.011879 1506.619995 51.978401 1742.300049 54.034599 1521.060059 55.055141 3258.02002 56.050251 2448.51001 57.034351 5680.549805 58.063709 5348.390137 58.06599 351402.53125 59.069302 2651.040039 59.07378 61754.800781 60.081619 8347.450195 65.045662 3450.639893 69.070793 2408.340088 70.065849 4767.77002 71.050079 2279.77002 71.061081 9594.820312 72.081413 4565.459961 75.441971 1779.280029 75.963623 1774.859985 79.054848 22613.859375 81.07048 158855.859375 82.065788 2563.840088 82.461166 1947.709961 84.044991 2912.27002 84.07618 3275.790039 84.077103 1795.23999 84.081337 91101.789062 85.028976 96110.328125 85.03418 3554.949951 86.060387 3832.120117 86.092621 2029.180054 86.09697 91773.640625 87.100304 2649.219971 92.551262 2602.860107 95.068336 2213.629883 96.081512 1926.699951 98.061073 2400.929932 99.076073 1230.790039 99.080856 80970.5 99.092247 10734.0 100.076752 2922.679932 102.092033 3288.080078 109.039963 10888.950195 109.076492 5346.129883 110.043297 3618.280029 110.080307 2832.310059 112.07589 16573.859375 115.086723 20108.490234 115.123299 9415.030273 116.070999 4085.51001 116.12664 6764.430176 117.091164 60991.238281 117.099403 2582.929932 117.138901 11212.990234 123.091904 8670.160156 126.055481 3642.469971 127.086777 2324.219971 128.071091 3013.379883 129.102219 84466.476562 129.11203 3563.389893 130.06485 14286.44043 130.086151 4464.220215 130.106018 34228.289062 134.136642 1880.900024 137.060242 3343.72998 137.07077 66133.007812 138.065552 2799.139893 138.0746 57111.75 139.086563 8330.900391 141.065964 5931.109863 141.102158 3851.370117 142.133606 10233.910156 143.137329 8956.179688 144.065826 4239.600098 144.09343 3543.620117 144.101776 233210.46875 145.096893 3368.100098 149.06517 18561.699219 151.084854 2431.350098 153.065979 8442.780273 153.090134 2849.090088 155.081146 18860.830078 155.117126 2453.75 157.097321 8510.25 162.048904 2192.590088 167.117569 24657.0 168.076797 4081.639893 169.096725 15557.709961 171.076202 3015.540039 171.149185 2229.22998 173.091812 37740.839844 177.101898 2572.550049 178.097885 4748.870117 179.118561 3435.370117 180.278259 2305.590088 181.097107 30141.550781 182.128571 14049.009766 183.07692 3345.360107 183.11264 36480.21875 185.093369 3008.310059 185.128342 172188.40625 189.123489 6672.149902 196.107941 3396.27002 197.09198 10813.040039 199.090302 2627.820068 199.106873 4691.049805 200.110535 2381.320068 201.123749 7799.819824 210.16011 5420.870117 211.107346 7915.319824 212.174957 2976.550049 213.123886 2388.419922 215.075302 17278.609375 215.094849 1906.089966 215.098801 2200.580078 215.11795 20201.029297 215.138885 50023.839844 220.553833 2231.449951 222.160507 5370.97998 228.170441 51958.179688 229.086777 2827.929932 232.100891 3432.790039 238.304855 1865.339966 242.150253 18753.210938 244.606888 3493.169922 260.093719 3708.280029 260.109985 3112.719971 260.134308 78045.78125 260.185242 1593601.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390454 PEPMASS=474.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_dehydroepiandrosterone (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C[N+](C)(C)C INCHI=InChI=1S/C28H44NO5/c1-18(30)33-21(17-29(4,5)6)16-26(32)34-20-11-13-27(2)19(15-20)7-8-22-23-9-10-25(31)28(23,3)14-12-24(22)27/h7,20-24H,8-17H2,1-6H3/q+1/t20-,21?,22-,23-,24-,27-,28-/m0/s1 INCHIAUX=UVSZVUMNSLGNEG-DNCPTQNMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390454 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390454 SCANS=34668 52.69949 7807.890137 52.702259 53966.011719 55.055191 4392.950195 57.034119 2066.639893 58.065948 22598.220703 58.30957 2165.939941 58.477379 1999.469971 59.07378 9753.490234 60.07872 3785.459961 60.081612 44409.128906 60.327629 2271.969971 62.58474 1985.040039 67.054977 8387.129883 79.05085 2252.040039 79.054764 13152.679688 81.070358 20155.699219 83.086067 9634.900391 84.081421 5427.589844 84.598083 2151.47998 85.028954 381175.53125 86.231018 2239.149902 91.054672 16607.869141 92.287308 2318.679932 92.550903 7209.819824 93.070374 39829.039062 95.04937 3459.840088 95.085968 42856.359375 97.065231 56120.71875 105.07019 46422.121094 107.085793 38983.648438 109.064903 3839.120117 109.101433 35164.25 117.069908 12038.679688 118.126694 2218.969971 118.578583 4135.779785 119.085709 69622.15625 119.094147 3268.850098 121.065819 3100.790039 121.10112 34297.539062 123.080803 9584.889648 123.091843 4576.669922 123.116592 5619.069824 128.0625 3444.600098 129.069855 12954.980469 129.078094 4603.0 129.10228 3366.439941 131.085495 35326.839844 133.101105 53490.628906 135.080673 4884.129883 135.116684 43138.179688 137.095764 26331.519531 141.070129 7127.379883 142.078339 3592.100098 143.085449 38963.589844 144.090195 5640.189941 144.101807 224879.390625 145.049469 87953.992188 145.100891 67304.929688 147.080078 7826.959961 147.116669 86321.632812 147.128342 3363.149902 149.09549 17038.609375 149.132538 14210.730469 151.112106 9548.25 155.085022 15519.450195 157.101028 39293.96875 159.116608 84175.921875 161.095947 46496.300781 161.132248 69509.90625 161.145126 4813.660156 163.111404 21899.980469 168.077103 13022.429688 168.092972 3262.22998 169.100571 12698.290039 171.116638 81894.328125 171.131516 4063.310059 172.123962 2767.360107 173.13208 22163.259766 175.112183 17320.789062 175.147919 77670.007812 177.127396 8967.139648 182.109497 3620.370117 183.11644 30297.380859 185.132187 25118.789062 187.148315 10319.950195 189.127121 64469.328125 196.108002 6071.459961 197.116043 1912.199951 197.132278 68595.21875 199.148315 11143.160156 201.164001 4237.919922 203.143402 3182.77002 204.106934 4970.120117 204.122818 313531.25 209.132248 2747.709961 210.141418 3316.929932 211.147995 27250.740234 213.163498 18248.080078 215.1427 16775.460938 225.164276 13023.910156 227.178879 49535.988281 229.195221 18800.570312 233.638947 2814.870117 238.169403 5307.97998 243.174789 3289.5 243.210968 9006.650391 253.173096 3923.949951 253.194611 211298.125 271.181244 3154.600098 271.205139 287554.46875 280.325684 3381.570068 293.684875 2796.370117 317.258667 3178.399902 333.210236 2841.040039 340.379669 2893.310059 344.258148 4978.279785 346.271515 4760.299805 351.867065 2657.830078 358.146149 2551.419922 392.279266 10684.089844 408.139801 2923.330078 414.300079 7997.310059 428.238464 4027.929932 436.269714 5913.080078 474.252808 32180.960938 474.320648 1053562.375 474.461945 7797.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017390455 PEPMASS=414.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_bisphenol A (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)C[N+](C)(C)C INCHI=InChI=1S/C24H31NO5/c1-17(26)29-22(16-25(4,5)6)15-23(28)30-21-13-9-19(10-14-21)24(2,3)18-7-11-20(27)12-8-18/h7-14,22H,15-16H2,1-6H3/p+1 INCHIAUX=JQXYKZWIHCCGBB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390455 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390455 SCANS=34669 50.10181 4370.589844 54.73365 4196.75 58.065731 5231.990234 60.08168 27043.779297 65.827904 5006.529785 73.781677 7939.830078 81.629387 4536.310059 84.081261 28203.769531 85.028603 10271.05957 91.054443 12597.139648 92.547363 18171.089844 92.553864 16091.429688 95.049492 38311.171875 105.070084 8246.280273 107.049332 308331.96875 114.091423 21095.400391 115.054367 6142.029785 117.069717 23312.580078 118.077843 5306.200195 119.049263 177818.0625 121.02832 23090.539062 129.101913 6378.799805 133.064087 9495.530273 135.080246 2075472.25 142.041199 7785.089844 144.101379 39733.75 145.06456 6447.660156 153.069366 5146.310059 157.064255 6340.910156 159.080154 9084.570312 161.058807 9661.519531 165.069565 8449.200195 166.077377 28835.580078 167.560364 5111.399902 168.065323 9576.990234 169.064178 5617.470215 171.080338 10870.80957 173.095795 16069.040039 181.064499 23203.490234 181.100708 26689.990234 183.080078 16148.049805 184.087997 22578.910156 185.047409 15476.549805 186.011688 5465.890137 187.075699 12347.259766 194.072922 9377.69043 195.079712 6506.080078 196.087952 147171.890625 197.059982 7218.779785 198.067444 6694.529785 199.074585 19341.599609 199.111664 117936.976562 201.091019 38295.429688 209.095535 33920.128906 211.111038 6190.819824 212.08255 26256.75 213.091156 7627.580078 219.101395 47170.371094 227.106003 50925.730469 228.07756 133507.5 239.116409 12810.280273 252.076675 5625.390137 295.043915 9115.200195 295.063965 31133.289062 295.132233 4137518.75 295.187439 17487.380859 295.201355 25536.580078 295.222076 8796.400391 298.131104 127428.117188 333.190918 16225.879883 354.205719 70811.828125 355.152679 24414.410156 369.172058 10810.849609 391.149323 5891.180176 391.943115 5537.609863 414.226562 1332389.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390456 PEPMASS=344.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-decanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H38NO4/c1-7-8-9-10-11-12-13-16(2)23-19(22)14-18(24-17(3)21)15-20(4,5)6/h16,18H,7-15H2,1-6H3/q+1 INCHIAUX=REEDYDTWMMHPBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390456 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390456 SCANS=34670 57.034222 1564.359985 57.07074 12521.299805 57.45787 1687.609985 58.065929 2798.129883 60.07917 1706.849976 60.081638 17622.0 71.086166 6635.600098 84.081543 2502.959961 85.0186 2556.600098 85.028954 492170.84375 85.101646 7874.200195 92.549263 3857.580078 98.984413 5576.109863 103.039207 2109.899902 123.09182 6212.350098 129.102127 4281.089844 133.101257 1823.72998 135.11705 1897.170044 144.101715 23279.339844 145.049377 207701.984375 146.730591 1565.97998 147.954666 1836.0 149.133102 1617.52002 162.858307 1593.560059 170.164658 2813.659912 174.777512 1754.98999 204.102997 2416.159912 204.10701 1411.099976 204.122696 79774.117188 204.142471 2074.530029 204.387421 1642.5 236.172348 3995.26001 263.199371 2314.209961 264.166229 1782.469971 273.184784 3455.080078 284.258698 5076.939941 291.19516 6646.410156 327.23764 2688.659912 344.278961 233109.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390457 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(S)-(-)-2-methyl-1-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)COC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-7-11(2)10-18-14(17)8-13(19-12(3)16)9-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1/t11-,13?/m0/s1 INCHIAUX=GUCJJLFGXHTOJE-AMGKYWFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390457 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390457 SCANS=34671 55.054951 4221.779785 55.51627 1352.709961 57.070728 92832.273438 58.06601 10535.990234 59.48439 1373.77002 67.054863 2853.719971 69.034187 1278.73999 69.07058 9840.240234 80.948067 2888.679932 81.070129 1535.109985 83.08609 18560.779297 84.08139 2718.800049 85.028816 4918.459961 85.06517 4545.939941 86.097122 3244.830078 87.044289 4607.790039 87.081017 12202.929688 89.946297 1408.319946 92.042137 1415.050049 92.550423 9137.570312 95.085747 6012.950195 97.065224 16300.200195 97.101532 4504.430176 99.044441 20417.339844 99.080902 9912.990234 99.219002 1356.390015 100.076027 13829.80957 101.060028 2852.75 107.08548 2643.600098 109.101479 3533.219971 111.073418 2241.139893 111.080673 23469.240234 112.039528 2527.919922 113.059837 5627.299805 113.096237 9737.910156 115.038963 4229.660156 115.086502 1897.079956 123.080391 3319.360107 123.09095 1566.859985 125.059433 1956.130005 125.096069 21685.330078 127.075287 4167.290039 127.111862 2102.360107 129.090836 25027.789062 129.101974 12639.349609 130.065155 27934.429688 137.095993 3220.409912 140.069778 1456.300049 141.065811 9425.740234 141.090881 10580.530273 143.1064 27670.789062 153.090805 31766.990234 155.081573 1803.619995 155.106476 16743.320312 158.080917 5907.200195 169.083115 3267.73999 169.096924 49362.808594 171.101318 69817.21875 171.116577 1893.349976 175.148712 1445.040039 179.142776 4936.72998 181.121872 3543.679932 183.076157 6751.879883 183.100586 9433.80957 183.137619 19571.640625 185.091782 8543.969727 193.157791 2101.469971 195.112991 1832.01001 197.153366 384822.78125 203.04686 2948.23999 203.139069 5860.879883 211.106934 13394.299805 211.168472 4594.660156 213.122879 20483.970703 213.209137 1446.599976 221.153427 6721.25 229.073257 3204.699951 229.098373 1861.359985 229.134003 28309.769531 239.127716 2886.389893 239.138016 2784.810059 239.163651 119547.523438 239.188828 2651.719971 246.089478 1845.030029 256.1651 30887.810547 257.174042 16661.800781 274.170227 2920.350098 274.196259 13369.660156 END IONS BEGIN IONS TITLE=CCMSLIB00017390458 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(S)-(-)-2-methyl-1-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)COC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-7-11(2)10-18-14(17)8-13(19-12(3)16)9-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1/t11-,13?/m0/s1 INCHIAUX=GUCJJLFGXHTOJE-AMGKYWFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390458 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390458 SCANS=34672 50.025261 7008.899902 53.90308 6278.169922 56.049999 6044.25 57.034321 24195.570312 58.066002 21508.859375 60.081619 72918.617188 68.420288 6203.540039 68.54937 7789.060059 69.458221 6233.350098 69.925003 5522.299805 71.086258 88334.953125 75.925949 6619.279785 76.29451 7165.75 84.081383 40106.878906 85.018311 45654.03125 85.020432 34876.820312 85.028961 6501389.5 85.037514 37913.949219 85.039673 49447.519531 85.042664 14352.259766 92.551109 33213.828125 96.081047 13684.879883 98.097008 22962.740234 100.07653 14165.30957 103.039291 12268.469727 112.075691 9556.040039 115.123077 7686.169922 123.091667 13497.910156 126.091362 102205.3125 129.078659 8335.900391 129.101669 35550.140625 130.065186 24433.279297 130.906265 6562.600098 130.929611 7780.529785 136.136444 8042.97998 141.065598 19226.519531 144.101746 61877.289062 145.049377 1932244.375 155.1064 465324.9375 158.081406 13719.330078 169.09671 84448.726562 169.133911 28844.740234 186.186264 10395.5 204.123077 12375.540039 211.108536 11319.769531 213.123169 30818.630859 214.17981 219926.390625 215.002899 10060.339844 215.057831 20503.050781 215.127533 284640.40625 221.251343 8166.069824 229.074463 9451.780273 229.133896 18707.429688 229.15448 19441.369141 237.748596 8398.410156 256.165344 28906.699219 274.139465 21138.470703 274.200775 3065499.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390459 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(S)-(-)-2-methyl-1-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)COC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-7-11(2)10-18-14(17)8-13(19-12(3)16)9-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1/t11-,13?/m0/s1 INCHIAUX=GUCJJLFGXHTOJE-AMGKYWFPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390459 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390459 SCANS=34673 52.049259 1277.670044 55.018688 2111.52002 56.014 3391.389893 57.07066 3912.550049 58.06599 30556.400391 59.073811 3066.939941 60.079319 1264.880005 60.08165 14345.879883 68.05024 1718.660034 70.065666 2462.050049 71.08622 41876.589844 72.044937 4457.77002 75.990982 1515.26001 82.505157 1336.060059 84.044998 5250.560059 84.081383 9854.650391 85.028938 314802.375 85.048683 2453.659912 86.060669 2834.75 86.096916 8421.610352 92.547638 1831.869995 92.552498 2857.179932 96.04464 2392.129883 97.077003 1538.5 98.060509 2156.51001 98.096138 1453.27002 100.075996 20092.080078 102.010674 1505.619995 103.123322 4042.48999 103.989372 1717.040039 104.026497 2600.300049 108.28553 1544.0 112.039398 2505.879883 112.075844 6030.009766 113.070938 2413.419922 114.055298 3017.649902 115.086838 19607.640625 115.123207 7286.390137 116.089233 2170.590088 117.127312 1642.400024 123.091797 14038.839844 124.075661 2998.070068 127.050209 1769.689941 128.070663 2249.080078 129.102188 42238.660156 130.065048 18978.669922 130.073593 2146.610107 130.105957 1602.630005 131.000656 6247.799805 131.117523 1943.569946 140.070206 4342.129883 140.10672 1605.410034 141.065857 16691.230469 141.1017 2931.97998 143.04509 5025.899902 144.081223 1562.380005 144.1017 18113.580078 145.039917 4304.540039 145.049347 229443.78125 149.011475 1927.160034 153.064972 2173.76001 155.08136 2506.139893 158.081741 11101.69043 159.031967 2139.52002 160.016159 5343.680176 166.097397 1732.609985 167.081757 2692.060059 167.11792 1867.920044 168.089096 5360.790039 169.096924 81464.53125 171.148682 2057.459961 173.010941 7291.149902 173.05632 1638.660034 174.159836 4190.220215 175.027191 3312.439941 181.096909 2469.360107 183.076004 18132.070312 183.111877 2027.25 184.079773 13738.549805 185.09227 12508.280273 187.026184 12279.44043 187.126358 1936.0 189.042206 2357.02002 193.097412 5346.169922 195.112656 5220.370117 197.111633 3467.030029 201.024597 3058.679932 201.042603 6549.100098 201.059677 2210.959961 201.086823 2236.919922 203.021057 1760.420044 203.139008 7465.549805 204.122818 62838.03125 205.037338 13292.349609 208.13176 9666.429688 209.140686 5714.689941 211.1073 20113.269531 212.139557 2704.919922 213.123291 31060.519531 213.14418 1949.530029 213.207077 11350.929688 214.118011 2970.51001 214.179855 6016.029785 215.037323 2824.419922 215.057617 59298.148438 215.077759 3012.949951 215.12175 23739.240234 219.05278 4992.439941 223.604507 1918.560059 229.038376 8928.959961 229.073044 28209.599609 229.09227 3486.340088 229.135101 24416.269531 231.089157 3560.75 238.155884 2055.709961 238.677307 3280.409912 243.05191 2319.909912 246.100571 20614.269531 251.583908 2496.800049 256.165283 38740.820312 256.186188 1040.859985 257.131683 13475.669922 259.138794 2253.52002 274.13623 14829.860352 274.200897 262308.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390460 PEPMASS=406.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,6-di-tert-butyl-4-methylphenol (known isomers: 0; isobaric peaks: 3)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C24H40NO4/c1-16-12-19(23(3,4)5)22(20(13-16)24(6,7)8)29-21(27)14-18(28-17(2)26)15-25(9,10)11/h12-13,18H,14-15H2,1-11H3/q+1 INCHIAUX=BWQQTHPHAXDRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390460 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390460 SCANS=34674 58.065979 24464.640625 59.07378 10281.620117 59.788651 1404.719971 59.95557 1362.660034 66.211983 1378.079956 73.1576 1560.430054 86.096733 2564.790039 92.550507 3651.75 99.091827 2356.689941 121.121132 1925.329956 123.091713 10179.610352 129.102173 3295.219971 144.101776 155158.0625 190.180466 1763.52002 198.074249 1593.430054 201.702957 1762.839966 269.843994 2091.73999 346.271515 8060.879883 388.345978 3485.02002 406.295013 50449.769531 406.354462 4316.180176 END IONS BEGIN IONS TITLE=CCMSLIB00017390461 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(CO)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(19)21-14(10-16(2,3)4)9-15(20)22-13(11-18)7-5-6-8-17/h13-14,17-18H,5-11H2,1-4H3/q+1 INCHIAUX=SDNRFXPZWSRSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390461 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390461 SCANS=34675 54.4034 3190.120117 56.050331 4118.290039 58.065971 907140.875 59.071541 3533.620117 59.073811 133131.953125 59.07679 7560.549805 60.081631 6058.970215 68.050491 3427.379883 69.045761 7174.180176 70.065857 8827.389648 71.069206 3830.77002 72.081467 53159.191406 73.076813 8143.149902 73.084923 16426.0 80.050308 6800.919922 84.081261 36433.308594 85.029083 11280.870117 85.077118 4762.009766 85.084663 5122.339844 85.947639 3698.040039 86.060852 4588.919922 86.096687 23322.830078 87.092293 9398.299805 87.100319 7300.77002 89.060257 12490.169922 92.551971 7752.680176 94.065613 3693.899902 101.495667 3739.800049 111.09243 4368.759766 112.07579 18817.0 114.055298 5291.279785 123.091873 15511.410156 126.091583 17511.029297 127.095161 9378.200195 129.05426 4478.040039 129.102264 12623.929688 131.298126 4007.429932 142.085678 4560.200195 142.110977 19824.960938 142.133774 2488204.5 143.137589 2103134.5 143.160614 15464.129883 143.299255 4838.060059 144.101715 148197.828125 152.081345 8869.160156 156.150299 5199.600098 157.096573 4050.040039 170.164551 7341.600098 185.091995 22718.099609 198.160782 6660.109863 206.126236 6224.549805 227.101257 6077.310059 228.134155 5637.790039 241.117905 12453.490234 254.66803 5338.910156 261.136658 10984.700195 288.154694 6787.459961 302.172577 6553.850098 320.128204 21676.490234 320.142853 11013.480469 320.206207 3075313.75 320.266571 16628.970703 320.284149 23135.740234 END IONS BEGIN IONS TITLE=CCMSLIB00017390462 PEPMASS=320.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(CO)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(19)21-14(10-16(2,3)4)9-15(20)22-13(11-18)7-5-6-8-17/h13-14,17-18H,5-11H2,1-4H3/q+1 INCHIAUX=SDNRFXPZWSRSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390462 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390462 SCANS=34676 52.4674 6878.97998 53.45919 6698.299805 56.050098 8744.160156 58.065941 1983763.625 59.071491 8219.30957 59.07378 285407.59375 60.081589 40138.25 63.559181 7388.22998 68.05014 81515.65625 69.034271 7703.75 70.065628 8011.25 72.045158 10646.719727 74.071877 7705.049805 78.764 7325.72998 79.055054 10595.540039 80.050301 18800.800781 81.070374 67569.53125 83.060806 13537.709961 84.044823 66930.09375 84.081306 86017.9375 85.028954 160806.46875 85.033638 16603.800781 86.09697 15835.740234 89.060181 143011.90625 92.549026 12946.820312 96.044952 32933.320312 99.080803 76519.96875 103.990601 13208.360352 104.34256 8545.69043 111.336807 8282.009766 112.068962 6486.310059 112.075844 401395.15625 115.086861 11440.980469 116.026314 30249.419922 117.091431 16368.30957 123.091766 36601.679688 126.091454 8425.570312 126.11409 8692.25 129.054947 14174.459961 129.10228 28884.880859 133.085632 32674.269531 142.133972 11788.330078 144.020752 28542.089844 144.0849 10600.429688 144.101715 322870.3125 145.049652 18680.099609 145.096664 42428.398438 149.011322 12519.490234 152.081635 12121.469727 162.031311 40229.378906 167.066422 20421.400391 167.07074 12046.639648 167.081223 756198.6875 167.095886 15914.290039 169.084305 19042.460938 171.148682 205459.9375 177.042053 19424.910156 177.111771 25614.080078 181.096832 26746.710938 182.102478 8816.740234 185.092117 23074.009766 198.124176 32114.169922 200.859573 9605.549805 201.112289 20294.529297 204.122833 17165.490234 212.138412 30450.230469 213.146576 12772.790039 215.057465 16017.860352 232.15509 11653.129883 233.032669 16640.400391 233.132782 16412.179688 241.117096 11707.94043 243.052933 34292.960938 257.135559 9287.540039 261.063141 1771524.5 284.189758 11986.049805 320.128845 49283.929688 320.143127 42283.570312 320.206055 7262691.5 320.267914 39275.980469 320.284363 52722.289062 END IONS BEGIN IONS TITLE=CCMSLIB00017390463 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(CO)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(19)21-14(10-16(2,3)4)9-15(20)22-13(11-18)7-5-6-8-17/h13-14,17-18H,5-11H2,1-4H3/q+1 INCHIAUX=SDNRFXPZWSRSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390463 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390463 SCANS=34677 55.054939 7312.990234 56.050129 5494.220215 57.034191 9175.570312 57.669449 2745.590088 58.065971 159431.25 59.07386 24789.449219 60.078812 3996.209961 60.0816 61732.191406 61.029041 4121.700195 62.927608 2434.590088 68.050133 8606.419922 69.070351 6787.25 70.065697 8151.209961 72.045097 8620.230469 72.081444 7631.620117 79.054848 43630.039062 80.050346 5630.470215 81.070473 349320.3125 81.07476 6265.109863 82.065811 4742.089844 83.060997 4134.810059 84.045097 20658.759766 84.076599 5320.029785 84.081268 56477.308594 84.61898 3037.25 85.028954 270038.375 85.033333 3697.919922 85.034279 7498.189941 86.096977 29868.089844 87.044243 6740.540039 89.060226 329952.65625 89.064987 5264.830078 89.065903 7606.870117 92.550011 7516.040039 94.065376 5206.930176 94.491096 2948.590088 95.049454 4236.819824 96.044487 9233.879883 96.081207 4465.290039 98.044006 2790.550049 98.060493 10753.740234 99.055649 7746.47998 99.074158 6045.430176 99.080803 186624.40625 99.090446 5589.319824 102.091667 3935.73999 107.070427 12938.580078 110.06031 6361.939941 111.068024 5473.439941 112.064346 4427.580078 112.075943 290907.9375 113.070717 4168.25 115.086906 18863.980469 117.091171 134240.859375 122.083878 3738.669922 122.096329 5352.75 123.091743 72607.617188 124.075569 12333.25 125.070732 7911.779785 126.090927 26880.119141 127.086273 3421.540039 129.07843 4187.709961 129.102234 60382.640625 129.111282 2011.23999 133.085785 90304.90625 136.099426 4048.23999 138.09108 3192.139893 139.086136 4649.799805 140.070251 4989.680176 140.118134 6975.27002 141.064941 6667.899902 141.102432 5644.890137 142.133301 20981.089844 143.117447 4703.959961 144.021408 5207.819824 144.101822 70513.65625 145.049438 38385.171875 145.096985 44688.898438 152.069992 5780.040039 152.081818 8150.470215 153.065781 16504.009766 153.102295 6585.910156 155.081451 5477.700195 155.115891 4055.199951 156.149506 4439.240234 162.030746 4891.299805 163.085175 3287.199951 165.065582 4776.759766 166.073364 5647.049805 167.081421 66255.773438 167.117538 3378.48999 168.077164 5724.5 168.088715 10903.320312 169.096848 12253.379883 169.132858 6476.379883 171.07608 5857.939941 171.148804 53312.5 177.111862 70491.421875 178.096588 9235.950195 179.103928 4218.879883 180.112747 6650.450195 181.096909 66961.976562 181.111862 2865.050049 182.102737 14315.990234 182.128418 13431.959961 183.076019 10932.179688 194.105286 3559.530029 194.128189 12578.990234 195.112305 14991.5 196.107712 9872.580078 197.092484 4167.080078 198.074982 5920.890137 198.12355 17683.220703 198.160934 3982.790039 201.112274 25684.419922 204.122894 23743.560547 207.112579 7771.330078 207.13475 4866.399902 208.14415 49285.988281 209.1474 10955.349609 210.123672 10355.450195 211.130051 6790.129883 212.139099 61432.078125 213.14566 23188.330078 214.154587 4893.200195 215.058273 3385.310059 221.090729 4660.52002 224.138077 3778.899902 233.133789 5670.25 235.106384 8396.070312 238.118591 5101.359863 238.154999 3707.77002 240.170013 6415.029785 243.052582 5890.290039 247.083649 32468.710938 247.118073 5369.649902 257.136841 30915.160156 258.141724 6537.330078 260.184326 22842.849609 261.063141 148647.578125 261.084473 4606.640137 271.055725 3858.389893 271.083008 19809.169922 275.078674 4568.970215 275.152893 4021.889893 278.149719 4997.430176 279.15741 8426.30957 280.159271 4383.759766 282.182861 4158.049805 290.667023 5530.850098 292.163635 3668.47998 302.09024 3653.550049 302.125122 5519.029785 313.223663 3310.01001 320.102173 6543.279785 320.129822 11964.950195 320.141815 10109.400391 320.173676 48899.949219 320.206177 1546373.75 320.266052 5337.100098 320.284485 12604.530273 337.221497 4176.97998 END IONS BEGIN IONS TITLE=CCMSLIB00017390464 PEPMASS=372.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_lauryl alcohol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C21H42NO4/c1-6-7-8-9-10-11-12-13-14-15-16-25-21(24)17-20(26-19(2)23)18-22(3,4)5/h20H,6-18H2,1-5H3/q+1 INCHIAUX=FHAUJVQEDFVWJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390464 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390464 SCANS=34678 50.945999 27751.910156 53.25153 32217.080078 57.034222 42636.308594 57.070709 897761.9375 60.081551 214737.203125 71.086243 598826.625 78.541588 29554.660156 84.081367 129171.570312 85.028923 13011657.0 85.039597 106150.523438 85.101799 316071.34375 92.55114 180353.078125 93.075989 34233.199219 103.039917 34226.449219 123.091713 558677.1875 124.095253 45727.480469 129.101746 68603.523438 144.10199 114135.5625 145.049332 4315554.0 153.089935 42868.351562 157.262817 38273.539062 176.989639 34947.691406 182.128494 245540.484375 253.215179 130261.546875 312.288727 487851.75 313.23703 123100.84375 325.105377 64357.710938 354.144958 86228.296875 372.310059 8761800.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390465 PEPMASS=272.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-buten-1-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC=C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H26NO4/c1-11(2)7-8-18-14(17)9-13(19-12(3)16)10-15(4,5)6/h7,13H,8-10H2,1-6H3/q+1 INCHIAUX=LOCKNPXILIALDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390465 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390465 SCANS=34679 51.030079 7031.120117 56.01379 28697.119141 57.017269 9222.950195 57.034302 14451.879883 57.495449 4710.22998 58.065922 63728.429688 59.073971 16487.320312 60.078411 9284.240234 60.08157 340085.34375 60.08416 5695.430176 60.084702 11124.929688 67.054604 7754.680176 69.07058 559262.6875 70.065643 5293.299805 72.045059 32126.429688 72.081306 11220.110352 73.048477 11367.889648 84.04493 53631.238281 84.081337 36321.558594 84.64901 5278.72998 85.018227 22756.009766 85.020287 13259.519531 85.028923 3350115.25 85.03952 27127.910156 85.042702 7701.839844 85.04847 24868.939453 85.084686 6435.419922 86.097008 12948.200195 87.091919 6731.700195 92.551567 20016.660156 104.257469 5555.77002 112.076057 15890.330078 113.070992 13113.179688 114.074409 37723.980469 115.059433 6232.319824 115.086723 30810.550781 116.089523 6970.330078 123.091766 20916.720703 126.074593 10256.519531 127.050163 34817.949219 127.082253 23301.75 128.053543 25669.550781 128.070175 7170.410156 128.090057 25740.439453 128.143204 14207.75 129.078445 15542.330078 129.102173 84583.226562 130.105591 6537.779785 137.306946 5606.450195 141.06485 9960.740234 141.963104 31436.669922 142.00499 6686.580078 143.045135 18333.609375 143.117691 25107.380859 144.048874 12955.580078 144.085648 57536.308594 144.101654 481795.0 144.113663 7947.290039 145.049332 1084391.625 145.093704 7723.040039 145.707413 5854.600098 149.060013 13419.19043 150.062881 8691.30957 150.091431 5997.879883 155.97879 177462.953125 156.138214 47211.410156 156.149048 8520.05957 167.081741 11157.209961 169.096512 23023.619141 169.109573 6201.279785 169.994598 125673.546875 173.056824 9761.599609 174.05751 6685.410156 181.097137 9818.410156 183.076111 134396.703125 183.093765 9868.169922 183.149246 23575.339844 183.993652 13855.94043 184.010178 317245.53125 184.079697 300424.53125 185.093307 9864.269531 186.087433 12641.469727 187.090179 21843.509766 196.108032 15948.610352 197.110809 51891.488281 198.086868 15658.209961 198.122498 8214.620117 199.070999 7157.140137 199.089905 22500.859375 199.956757 27371.800781 200.102264 10780.469727 200.959793 11417.980469 201.036758 115002.882812 201.105698 18581.259766 201.196167 17529.560547 204.082977 26682.400391 204.092392 13063.389648 204.122711 3366618.75 204.162338 23066.220703 204.173782 8036.850098 209.164139 12840.55957 211.107269 29494.179688 211.180222 45800.460938 212.164215 6795.02002 213.042526 13460.480469 213.105789 6456.810059 214.118591 51723.589844 215.121658 199978.15625 216.096909 10481.089844 217.101059 34607.378906 226.118179 36736.769531 227.015305 51797.121094 227.101562 31206.650391 227.121536 156448.25 227.142471 8803.5 227.157288 10109.009766 236.139297 6317.259766 241.073135 27004.210938 241.099869 29953.410156 254.149048 11795.05957 254.223282 6319.890137 271.99646 240398.515625 272.022766 3521.469971 272.027618 6889.259766 272.184784 1158514.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390466 PEPMASS=338.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(C(C)=O)c(O)c1)C[N+](C)(C)C INCHI=InChI=1S/C17H23NO6/c1-11(19)15-7-6-13(8-16(15)21)24-17(22)9-14(23-12(2)20)10-18(3,4)5/h6-8,14H,9-10H2,1-5H3/p+1 INCHIAUX=GXOQOTCLVAUALO-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390466 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390466 SCANS=34680 51.030121 6495.390137 55.116299 5588.47998 56.014069 10825.320312 56.050369 9380.110352 57.034389 9281.660156 58.06596 151508.3125 59.073929 8757.719727 60.081612 195809.296875 65.039482 7882.529785 66.749107 5375.290039 69.045853 7750.990234 70.065804 26495.339844 70.230949 5776.720215 72.045151 22900.960938 72.081413 14158.889648 79.05088 4687.97998 79.054817 224365.28125 80.050262 10779.25 82.065842 15153.080078 84.044907 43285.238281 84.081383 70768.882812 85.028954 1919498.5 86.097107 34496.140625 92.547249 14898.080078 92.553047 10786.230469 94.06562 9065.679688 95.049667 32777.011719 96.045036 15218.25 98.060593 11661.580078 99.092087 11651.30957 102.092117 9689.830078 103.122803 9258.709961 104.361137 7670.330078 105.033684 11325.150391 106.023209 8317.530273 106.065437 10063.080078 107.049408 392901.21875 107.060127 10748.669922 108.080917 60167.820312 110.060081 7051.22998 111.056038 8830.889648 111.092278 8532.740234 112.075912 62343.101562 113.070923 9322.19043 114.091438 14101.360352 115.08667 22990.619141 120.044823 9890.820312 121.028313 11512.389648 121.076431 8444.379883 121.767807 6769.100098 122.060349 16872.289062 122.083832 11954.5 123.091713 97277.84375 124.076088 8059.370117 124.095322 18269.080078 125.070541 20004.199219 126.091141 9267.450195 127.050499 15670.330078 127.086594 18465.800781 128.071304 7707.339844 129.078476 12644.280273 129.102127 116338.273438 130.086182 17814.109375 130.104782 7395.97998 132.080276 8596.80957 133.052643 21614.689453 134.060455 7623.140137 135.04393 1443945.0 136.075638 8114.529785 136.099487 8065.109863 137.070831 9729.75 138.054916 9184.360352 139.038651 12570.950195 139.049255 7679.950195 139.086411 27150.539062 140.070816 9929.889648 140.117752 13958.200195 141.066132 8920.969727 141.102173 7233.890137 142.133926 27206.75 143.045105 12416.709961 143.117523 10261.519531 144.090271 14159.889648 144.101791 389710.15625 144.113403 8546.740234 145.049438 539203.25 145.058609 8525.269531 145.096695 17230.240234 148.040024 16199.070312 148.074936 9194.370117 149.023193 712147.3125 149.033798 38217.949219 150.054764 19428.810547 150.091034 7947.97998 151.086044 9465.169922 152.070679 13223.889648 152.081863 11722.69043 153.054749 9281.030273 153.065598 18371.939453 153.089935 12631.049805 153.102005 18870.769531 155.081482 11412.519531 159.116364 8103.22998 163.086411 13502.209961 165.10199 17724.140625 166.073807 8994.700195 166.097595 9112.419922 167.080627 26763.529297 168.076279 32552.929688 168.088928 15055.589844 168.112823 24350.789062 168.125885 7853.839844 169.084259 11181.150391 169.096848 17891.830078 170.141495 12324.570312 171.148743 32279.210938 176.070236 23471.019531 177.065796 7045.419922 178.049332 20325.839844 178.084091 8805.69043 178.098083 15155.400391 179.033539 16122.290039 179.118073 13367.450195 180.112823 14639.990234 181.096573 33855.621094 182.128067 36747.710938 183.076309 83614.296875 193.096634 8570.469727 194.092087 27185.279297 194.128387 19235.390625 195.113174 37222.300781 196.108154 51093.148438 198.12291 23125.390625 204.082809 29530.240234 204.122818 4297967.0 204.162155 35168.648438 204.173767 12487.900391 204.433517 8118.569824 205.054504 15137.19043 205.097244 14803.400391 205.141754 10781.379883 206.080414 57050.601562 207.111832 15019.370117 207.992645 48346.019531 208.144073 125399.296875 209.091141 7777.120117 209.147202 19255.929688 216.068771 7265.879883 219.065353 14669.820312 220.144409 7392.919922 221.05397 22514.349609 221.09111 8263.629883 222.12439 17187.650391 224.138397 18173.789062 226.150452 8091.97998 238.118515 24100.890625 240.169312 9631.820312 246.123459 37907.300781 249.084961 15972.200195 250.117218 23783.669922 251.120987 29562.900391 259.064636 27784.789062 264.13736 6796.0 265.092163 11041.69043 267.10141 10995.599609 267.115295 13325.139648 267.144775 497386.28125 267.17572 29685.359375 274.117462 22887.470703 274.152954 16022.719727 277.076202 28133.140625 277.117737 390258.0 277.143585 6073.47998 278.138611 10992.360352 279.029724 72102.03125 279.087708 13913.139648 279.135254 7741.720215 279.22702 8291.849609 293.012848 10199.299805 293.122742 64644.121094 293.158569 17124.759766 295.030304 36329.191406 303.588867 7241.859863 307.127533 12108.459961 307.177002 18709.150391 315.639557 7376.27002 320.117096 28414.060547 338.12442 73598.3125 338.158203 889502.5625 338.221222 51460.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390467 PEPMASS=338.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1cc(O)ccc1C(C)=O)C[N+](C)(C)C INCHI=InChI=1S/C17H23NO6/c1-11(19)15-7-6-13(21)8-16(15)24-17(22)9-14(23-12(2)20)10-18(3,4)5/h6-8,14H,9-10H2,1-5H3/p+1 INCHIAUX=APLQOIMSWNPETI-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390467 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390467 SCANS=34681 51.030121 6495.390137 55.116299 5588.47998 56.014069 10825.320312 56.050369 9380.110352 57.034389 9281.660156 58.06596 151508.3125 59.073929 8757.719727 60.081612 195809.296875 65.039482 7882.529785 66.749107 5375.290039 69.045853 7750.990234 70.065804 26495.339844 70.230949 5776.720215 72.045151 22900.960938 72.081413 14158.889648 79.05088 4687.97998 79.054817 224365.28125 80.050262 10779.25 82.065842 15153.080078 84.044907 43285.238281 84.081383 70768.882812 85.028954 1919498.5 86.097107 34496.140625 92.547249 14898.080078 92.553047 10786.230469 94.06562 9065.679688 95.049667 32777.011719 96.045036 15218.25 98.060593 11661.580078 99.092087 11651.30957 102.092117 9689.830078 103.122803 9258.709961 104.361137 7670.330078 105.033684 11325.150391 106.023209 8317.530273 106.065437 10063.080078 107.049408 392901.21875 107.060127 10748.669922 108.080917 60167.820312 110.060081 7051.22998 111.056038 8830.889648 111.092278 8532.740234 112.075912 62343.101562 113.070923 9322.19043 114.091438 14101.360352 115.08667 22990.619141 120.044823 9890.820312 121.028313 11512.389648 121.076431 8444.379883 121.767807 6769.100098 122.060349 16872.289062 122.083832 11954.5 123.091713 97277.84375 124.076088 8059.370117 124.095322 18269.080078 125.070541 20004.199219 126.091141 9267.450195 127.050499 15670.330078 127.086594 18465.800781 128.071304 7707.339844 129.078476 12644.280273 129.102127 116338.273438 130.086182 17814.109375 130.104782 7395.97998 132.080276 8596.80957 133.052643 21614.689453 134.060455 7623.140137 135.04393 1443945.0 136.075638 8114.529785 136.099487 8065.109863 137.070831 9729.75 138.054916 9184.360352 139.038651 12570.950195 139.049255 7679.950195 139.086411 27150.539062 140.070816 9929.889648 140.117752 13958.200195 141.066132 8920.969727 141.102173 7233.890137 142.133926 27206.75 143.045105 12416.709961 143.117523 10261.519531 144.090271 14159.889648 144.101791 389710.15625 144.113403 8546.740234 145.049438 539203.25 145.058609 8525.269531 145.096695 17230.240234 148.040024 16199.070312 148.074936 9194.370117 149.023193 712147.3125 149.033798 38217.949219 150.054764 19428.810547 150.091034 7947.97998 151.086044 9465.169922 152.070679 13223.889648 152.081863 11722.69043 153.054749 9281.030273 153.065598 18371.939453 153.089935 12631.049805 153.102005 18870.769531 155.081482 11412.519531 159.116364 8103.22998 163.086411 13502.209961 165.10199 17724.140625 166.073807 8994.700195 166.097595 9112.419922 167.080627 26763.529297 168.076279 32552.929688 168.088928 15055.589844 168.112823 24350.789062 168.125885 7853.839844 169.084259 11181.150391 169.096848 17891.830078 170.141495 12324.570312 171.148743 32279.210938 176.070236 23471.019531 177.065796 7045.419922 178.049332 20325.839844 178.084091 8805.69043 178.098083 15155.400391 179.033539 16122.290039 179.118073 13367.450195 180.112823 14639.990234 181.096573 33855.621094 182.128067 36747.710938 183.076309 83614.296875 193.096634 8570.469727 194.092087 27185.279297 194.128387 19235.390625 195.113174 37222.300781 196.108154 51093.148438 198.12291 23125.390625 204.082809 29530.240234 204.122818 4297967.0 204.162155 35168.648438 204.173767 12487.900391 204.433517 8118.569824 205.054504 15137.19043 205.097244 14803.400391 205.141754 10781.379883 206.080414 57050.601562 207.111832 15019.370117 207.992645 48346.019531 208.144073 125399.296875 209.091141 7777.120117 209.147202 19255.929688 216.068771 7265.879883 219.065353 14669.820312 220.144409 7392.919922 221.05397 22514.349609 221.09111 8263.629883 222.12439 17187.650391 224.138397 18173.789062 226.150452 8091.97998 238.118515 24100.890625 240.169312 9631.820312 246.123459 37907.300781 249.084961 15972.200195 250.117218 23783.669922 251.120987 29562.900391 259.064636 27784.789062 264.13736 6796.0 265.092163 11041.69043 267.10141 10995.599609 267.115295 13325.139648 267.144775 497386.28125 267.17572 29685.359375 274.117462 22887.470703 274.152954 16022.719727 277.076202 28133.140625 277.117737 390258.0 277.143585 6073.47998 278.138611 10992.360352 279.029724 72102.03125 279.087708 13913.139648 279.135254 7741.720215 279.22702 8291.849609 293.012848 10199.299805 293.122742 64644.121094 293.158569 17124.759766 295.030304 36329.191406 303.588867 7241.859863 307.127533 12108.459961 307.177002 18709.150391 315.639557 7376.27002 320.117096 28414.060547 338.12442 73598.3125 338.158203 889502.5625 338.221222 51460.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390468 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-hepatanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-20-16(19)12-15(21-14(2)18)13-17(3,4)5/h15H,6-13H2,1-5H3/q+1 INCHIAUX=NAMLDGVSHROGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390468 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390468 SCANS=34682 53.74472 6335.75 57.034241 17457.119141 57.070721 301693.8125 58.066139 13781.280273 58.80405 7335.740234 60.081589 46802.660156 73.049339 6666.950195 84.081284 35127.910156 85.028938 4436426.0 85.039543 34118.550781 92.551651 20681.050781 103.039223 12410.419922 108.546043 7308.080078 111.379387 7788.77002 127.677711 8153.720215 129.102371 8810.379883 130.520859 7121.189941 138.077332 7706.52002 144.101852 34180.640625 145.049347 1603857.75 183.137726 139431.28125 187.330627 8435.820312 195.112137 14562.379883 203.43985 8172.259766 204.121811 10385.169922 211.10672 11489.459961 242.210938 138189.625 243.158371 140412.421875 302.231934 2428495.5 309.828613 9274.879883 END IONS BEGIN IONS TITLE=CCMSLIB00017390469 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-hepatanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-20-16(19)12-15(21-14(2)18)13-17(3,4)5/h15H,6-13H2,1-5H3/q+1 INCHIAUX=NAMLDGVSHROGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390469 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390469 SCANS=34683 51.400169 1310.22998 54.830189 1196.140015 57.03434 1784.02002 57.07074 21967.730469 57.491661 1385.829956 58.018631 1171.439941 58.063801 1149.790039 58.066002 11267.160156 59.969719 1469.390015 60.081558 19353.339844 63.158859 1365.329956 63.408161 1694.48999 69.719856 1353.390015 70.065971 1941.050049 84.044907 1887.98999 84.081207 4726.100098 85.028938 701575.875 85.037689 2676.090088 85.039612 5632.509766 86.09684 2386.320068 91.173431 1654.26001 92.547974 1866.189941 92.552727 2696.22998 100.076363 2051.810059 103.039574 2376.909912 106.201202 1673.380005 107.085739 2072.469971 112.039528 2321.040039 115.123207 5067.830078 123.091667 5545.02002 129.078186 2474.77002 129.101837 8706.650391 138.991272 1510.310059 142.086166 2114.399902 144.10173 29121.539062 145.049362 346822.75 155.081497 1886.099976 167.081528 5186.200195 169.09697 2646.429932 183.07637 4051.939941 195.112625 13962.349609 197.65802 1663.48999 204.122787 103660.539062 204.142639 3496.330078 209.530457 1774.890015 211.108139 9050.740234 231.188232 2336.129883 239.541794 1744.170044 241.11792 10975.05957 242.148865 2183.409912 242.211365 5350.819824 256.166901 1704.75 257.113007 2426.820068 284.159729 9376.360352 302.174774 6230.410156 302.231903 333785.78125 302.718567 2818.389893 END IONS BEGIN IONS TITLE=CCMSLIB00017390470 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-ethylphenol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H26NO4/c1-6-14-9-7-8-10-16(14)22-17(20)11-15(21-13(2)19)12-18(3,4)5/h7-10,15H,6,11-12H2,1-5H3/q+1 INCHIAUX=OPBPOSGISKJZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390470 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390470 SCANS=34684 52.1231 1533.119995 53.03944 1798.73999 55.018951 1709.469971 58.065979 11548.44043 59.507839 1566.910034 60.081539 15509.209961 67.054832 3989.040039 69.034317 2759.51001 69.070541 3459.100098 70.065742 1958.599976 71.597672 1432.540039 72.045097 5825.330078 77.039467 2689.97998 79.054863 46660.578125 81.070457 94074.492188 81.075317 3671.469971 82.073914 4360.319824 84.045013 5192.399902 84.081268 16082.879883 85.029053 7867.470215 86.096733 15395.389648 89.736328 1775.130005 91.05471 13773.849609 92.547318 1747.880005 92.552238 4129.459961 93.070312 30695.119141 94.065086 2188.679932 95.049507 10576.740234 95.085732 9741.75 96.04483 4770.430176 97.048439 2234.060059 100.075996 11435.129883 102.091614 2115.110107 103.05452 31986.640625 104.007828 23064.119141 105.045662 3328.850098 105.07016 309836.78125 107.049431 5130.040039 107.085762 31127.519531 109.101379 10113.530273 112.075912 205602.5625 113.079247 7650.490234 114.091591 3586.629883 115.031326 8943.730469 115.054466 5546.879883 115.08651 3651.610107 117.069923 7788.439941 119.049362 16450.5 119.085564 15134.509766 121.028633 2674.340088 121.064796 39437.960938 121.101112 10585.679688 122.059662 2672.169922 123.081673 3133.169922 123.091652 19107.949219 124.075447 2206.159912 124.095306 8917.230469 127.086777 2539.5 128.062119 3032.23999 129.102203 128265.789062 130.105743 3637.060059 132.057007 5766.5 133.064697 65919.34375 133.074722 3977.939941 133.101013 29913.070312 135.043869 2544.649902 135.116653 32226.519531 136.038864 3459.040039 136.075531 5871.060059 137.060104 1972.25 139.086411 3351.899902 143.085495 7990.450195 144.101852 7855.72998 147.080261 22572.710938 147.116547 10903.959961 149.132462 3654.27002 150.013199 11413.849609 150.054413 3277.899902 153.065323 8461.69043 153.127136 3832.800049 154.06897 6393.160156 158.5914 2196.340088 159.076477 8579.889648 160.051682 17678.720703 161.059525 35181.511719 161.095856 49701.761719 161.131592 3516.52002 164.034027 3755.469971 164.070053 3656.409912 165.066025 2731.050049 167.080902 3475.050049 171.093018 5439.660156 171.149536 2518.820068 172.096558 69353.6875 172.107941 1187.339966 173.099777 2368.850098 177.101944 4595.939941 178.084518 2231.02002 178.12265 2405.939941 179.080704 2446.01001 183.075699 2643.340088 189.090744 1472848.25 189.125916 11496.290039 193.097443 2269.0 195.112137 6177.049805 203.03923 83823.703125 203.054184 1725.150024 203.179321 2682.209961 204.064941 8267.719727 204.122543 5085.459961 207.112534 7407.589844 208.14444 2979.169922 219.052231 4090.050049 221.050034 2565.919922 229.073395 12671.25 229.627808 2569.919922 231.071091 9403.269531 231.169907 15863.519531 235.108017 14073.530273 238.155045 2526.949951 240.170013 15982.790039 245.049484 35688.089844 247.084183 11657.05957 248.16394 32370.759766 249.083618 4078.620117 249.111923 15852.040039 262.111908 6565.189941 263.101349 4296.200195 263.142792 3870.429932 266.149048 13261.990234 277.190033 2032.579956 279.587921 2024.25 280.163452 3865.570068 288.143982 4692.939941 290.103577 9892.360352 292.189178 2912.97998 294.837189 1911.410034 308.184082 300319.375 308.233673 7492.959961 END IONS BEGIN IONS TITLE=CCMSLIB00017390471 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-heptanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-7-8-9-10-13(2)20-16(19)11-15(21-14(3)18)12-17(4,5)6/h13,15H,7-12H2,1-6H3/q+1 INCHIAUX=MWKXATHUTOKCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390471 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390471 SCANS=34685 53.74472 6335.75 57.034241 17457.119141 57.070721 301693.8125 58.066139 13781.280273 58.80405 7335.740234 60.081589 46802.660156 73.049339 6666.950195 84.081284 35127.910156 85.028938 4436426.0 85.039543 34118.550781 92.551651 20681.050781 103.039223 12410.419922 108.546043 7308.080078 111.379387 7788.77002 127.677711 8153.720215 129.102371 8810.379883 130.520859 7121.189941 138.077332 7706.52002 144.101852 34180.640625 145.049347 1603857.75 183.137726 139431.28125 187.330627 8435.820312 195.112137 14562.379883 203.43985 8172.259766 204.121811 10385.169922 211.10672 11489.459961 242.210938 138189.625 243.158371 140412.421875 302.231934 2428495.5 309.828613 9274.879883 END IONS BEGIN IONS TITLE=CCMSLIB00017390472 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-heptanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-7-8-9-10-13(2)20-16(19)11-15(21-14(3)18)12-17(4,5)6/h13,15H,7-12H2,1-6H3/q+1 INCHIAUX=MWKXATHUTOKCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390472 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390472 SCANS=34686 51.400169 1310.22998 54.830189 1196.140015 57.03434 1784.02002 57.07074 21967.730469 57.491661 1385.829956 58.018631 1171.439941 58.063801 1149.790039 58.066002 11267.160156 59.969719 1469.390015 60.081558 19353.339844 63.158859 1365.329956 63.408161 1694.48999 69.719856 1353.390015 70.065971 1941.050049 84.044907 1887.98999 84.081207 4726.100098 85.028938 701575.875 85.037689 2676.090088 85.039612 5632.509766 86.09684 2386.320068 91.173431 1654.26001 92.547974 1866.189941 92.552727 2696.22998 100.076363 2051.810059 103.039574 2376.909912 106.201202 1673.380005 107.085739 2072.469971 112.039528 2321.040039 115.123207 5067.830078 123.091667 5545.02002 129.078186 2474.77002 129.101837 8706.650391 138.991272 1510.310059 142.086166 2114.399902 144.10173 29121.539062 145.049362 346822.75 155.081497 1886.099976 167.081528 5186.200195 169.09697 2646.429932 183.07637 4051.939941 195.112625 13962.349609 197.65802 1663.48999 204.122787 103660.539062 204.142639 3496.330078 209.530457 1774.890015 211.108139 9050.740234 231.188232 2336.129883 239.541794 1744.170044 241.11792 10975.05957 242.148865 2183.409912 242.211365 5350.819824 256.166901 1704.75 257.113007 2426.820068 284.159729 9376.360352 302.174774 6230.410156 302.231903 333785.78125 302.718567 2818.389893 END IONS BEGIN IONS TITLE=CCMSLIB00017390473 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(C)C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-10(2)11(3)18-14(17)8-13(19-12(4)16)9-15(5,6)7/h10-11,13H,8-9H2,1-7H3/q+1 INCHIAUX=YNHJECMYHASNND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390473 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390473 SCANS=34687 55.054951 4221.779785 55.51627 1352.709961 57.070728 92832.273438 58.06601 10535.990234 59.48439 1373.77002 67.054863 2853.719971 69.034187 1278.73999 69.07058 9840.240234 80.948067 2888.679932 81.070129 1535.109985 83.08609 18560.779297 84.08139 2718.800049 85.028816 4918.459961 85.06517 4545.939941 86.097122 3244.830078 87.044289 4607.790039 87.081017 12202.929688 89.946297 1408.319946 92.042137 1415.050049 92.550423 9137.570312 95.085747 6012.950195 97.065224 16300.200195 97.101532 4504.430176 99.044441 20417.339844 99.080902 9912.990234 99.219002 1356.390015 100.076027 13829.80957 101.060028 2852.75 107.08548 2643.600098 109.101479 3533.219971 111.073418 2241.139893 111.080673 23469.240234 112.039528 2527.919922 113.059837 5627.299805 113.096237 9737.910156 115.038963 4229.660156 115.086502 1897.079956 123.080391 3319.360107 123.09095 1566.859985 125.059433 1956.130005 125.096069 21685.330078 127.075287 4167.290039 127.111862 2102.360107 129.090836 25027.789062 129.101974 12639.349609 130.065155 27934.429688 137.095993 3220.409912 140.069778 1456.300049 141.065811 9425.740234 141.090881 10580.530273 143.1064 27670.789062 153.090805 31766.990234 155.081573 1803.619995 155.106476 16743.320312 158.080917 5907.200195 169.083115 3267.73999 169.096924 49362.808594 171.101318 69817.21875 171.116577 1893.349976 175.148712 1445.040039 179.142776 4936.72998 181.121872 3543.679932 183.076157 6751.879883 183.100586 9433.80957 183.137619 19571.640625 185.091782 8543.969727 193.157791 2101.469971 195.112991 1832.01001 197.153366 384822.78125 203.04686 2948.23999 203.139069 5860.879883 211.106934 13394.299805 211.168472 4594.660156 213.122879 20483.970703 213.209137 1446.599976 221.153427 6721.25 229.073257 3204.699951 229.098373 1861.359985 229.134003 28309.769531 239.127716 2886.389893 239.138016 2784.810059 239.163651 119547.523438 239.188828 2651.719971 246.089478 1845.030029 256.1651 30887.810547 257.174042 16661.800781 274.170227 2920.350098 274.196259 13369.660156 END IONS BEGIN IONS TITLE=CCMSLIB00017390474 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(C)C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-10(2)11(3)18-14(17)8-13(19-12(4)16)9-15(5,6)7/h10-11,13H,8-9H2,1-7H3/q+1 INCHIAUX=YNHJECMYHASNND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390474 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390474 SCANS=34688 50.025261 7008.899902 53.90308 6278.169922 56.049999 6044.25 57.034321 24195.570312 58.066002 21508.859375 60.081619 72918.617188 68.420288 6203.540039 68.54937 7789.060059 69.458221 6233.350098 69.925003 5522.299805 71.086258 88334.953125 75.925949 6619.279785 76.29451 7165.75 84.081383 40106.878906 85.018311 45654.03125 85.020432 34876.820312 85.028961 6501389.5 85.037514 37913.949219 85.039673 49447.519531 85.042664 14352.259766 92.551109 33213.828125 96.081047 13684.879883 98.097008 22962.740234 100.07653 14165.30957 103.039291 12268.469727 112.075691 9556.040039 115.123077 7686.169922 123.091667 13497.910156 126.091362 102205.3125 129.078659 8335.900391 129.101669 35550.140625 130.065186 24433.279297 130.906265 6562.600098 130.929611 7780.529785 136.136444 8042.97998 141.065598 19226.519531 144.101746 61877.289062 145.049377 1932244.375 155.1064 465324.9375 158.081406 13719.330078 169.09671 84448.726562 169.133911 28844.740234 186.186264 10395.5 204.123077 12375.540039 211.108536 11319.769531 213.123169 30818.630859 214.17981 219926.390625 215.002899 10060.339844 215.057831 20503.050781 215.127533 284640.40625 221.251343 8166.069824 229.074463 9451.780273 229.133896 18707.429688 229.15448 19441.369141 237.748596 8398.410156 256.165344 28906.699219 274.139465 21138.470703 274.200775 3065499.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390475 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-butanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(C)C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-10(2)11(3)18-14(17)8-13(19-12(4)16)9-15(5,6)7/h10-11,13H,8-9H2,1-7H3/q+1 INCHIAUX=YNHJECMYHASNND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390475 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390475 SCANS=34689 52.049259 1277.670044 55.018688 2111.52002 56.014 3391.389893 57.07066 3912.550049 58.06599 30556.400391 59.073811 3066.939941 60.079319 1264.880005 60.08165 14345.879883 68.05024 1718.660034 70.065666 2462.050049 71.08622 41876.589844 72.044937 4457.77002 75.990982 1515.26001 82.505157 1336.060059 84.044998 5250.560059 84.081383 9854.650391 85.028938 314802.375 85.048683 2453.659912 86.060669 2834.75 86.096916 8421.610352 92.547638 1831.869995 92.552498 2857.179932 96.04464 2392.129883 97.077003 1538.5 98.060509 2156.51001 98.096138 1453.27002 100.075996 20092.080078 102.010674 1505.619995 103.123322 4042.48999 103.989372 1717.040039 104.026497 2600.300049 108.28553 1544.0 112.039398 2505.879883 112.075844 6030.009766 113.070938 2413.419922 114.055298 3017.649902 115.086838 19607.640625 115.123207 7286.390137 116.089233 2170.590088 117.127312 1642.400024 123.091797 14038.839844 124.075661 2998.070068 127.050209 1769.689941 128.070663 2249.080078 129.102188 42238.660156 130.065048 18978.669922 130.073593 2146.610107 130.105957 1602.630005 131.000656 6247.799805 131.117523 1943.569946 140.070206 4342.129883 140.10672 1605.410034 141.065857 16691.230469 141.1017 2931.97998 143.04509 5025.899902 144.081223 1562.380005 144.1017 18113.580078 145.039917 4304.540039 145.049347 229443.78125 149.011475 1927.160034 153.064972 2173.76001 155.08136 2506.139893 158.081741 11101.69043 159.031967 2139.52002 160.016159 5343.680176 166.097397 1732.609985 167.081757 2692.060059 167.11792 1867.920044 168.089096 5360.790039 169.096924 81464.53125 171.148682 2057.459961 173.010941 7291.149902 173.05632 1638.660034 174.159836 4190.220215 175.027191 3312.439941 181.096909 2469.360107 183.076004 18132.070312 183.111877 2027.25 184.079773 13738.549805 185.09227 12508.280273 187.026184 12279.44043 187.126358 1936.0 189.042206 2357.02002 193.097412 5346.169922 195.112656 5220.370117 197.111633 3467.030029 201.024597 3058.679932 201.042603 6549.100098 201.059677 2210.959961 201.086823 2236.919922 203.021057 1760.420044 203.139008 7465.549805 204.122818 62838.03125 205.037338 13292.349609 208.13176 9666.429688 209.140686 5714.689941 211.1073 20113.269531 212.139557 2704.919922 213.123291 31060.519531 213.14418 1949.530029 213.207077 11350.929688 214.118011 2970.51001 214.179855 6016.029785 215.037323 2824.419922 215.057617 59298.148438 215.077759 3012.949951 215.12175 23739.240234 219.05278 4992.439941 223.604507 1918.560059 229.038376 8928.959961 229.073044 28209.599609 229.09227 3486.340088 229.135101 24416.269531 231.089157 3560.75 238.155884 2055.709961 238.677307 3280.409912 243.05191 2319.909912 246.100571 20614.269531 251.583908 2496.800049 256.165283 38740.820312 256.186188 1040.859985 257.131683 13475.669922 259.138794 2253.52002 274.13623 14829.860352 274.200897 262308.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390476 PEPMASS=352.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)cc1 INCHI=InChI=1S/C18H26NO6/c1-13(20)24-16(12-19(2,3)4)11-18(22)25-15-8-6-14(7-9-15)10-17(21)23-5/h6-9,16H,10-12H2,1-5H3/q+1 INCHIAUX=XQTWIYLCAJJBLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390476 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390476 SCANS=34690 58.065708 17845.150391 58.068199 6017.700195 58.265572 6613.049805 60.08128 23898.679688 67.114594 6142.810059 67.381851 6275.959961 68.04985 7257.450195 69.053268 6541.22998 77.039093 16901.359375 84.081284 33572.230469 85.028442 6484.330078 86.096817 7688.209961 89.287537 5989.990234 91.054672 154707.265625 92.548592 11466.969727 93.070518 53715.210938 94.065521 35861.769531 95.049622 35641.789062 95.06881 15406.69043 97.040154 7754.540039 100.075989 7817.799805 105.033737 9109.459961 105.044907 12753.80957 121.064873 3719669.5 121.082741 28751.029297 123.091743 58987.671875 124.095306 14073.330078 125.071182 17366.119141 129.102234 20448.150391 130.041794 31727.310547 131.045288 11789.219727 141.073883 8130.509766 144.102081 12094.599609 147.06839 10316.540039 148.071198 10054.419922 149.034821 29905.640625 149.041061 20238.929688 149.050507 59821.03125 149.05957 3346120.75 149.084351 20275.970703 149.091553 9456.490234 161.107117 12820.950195 162.111145 20603.039062 167.070114 24634.730469 167.082123 24730.730469 168.084732 16373.870117 193.097488 28940.050781 194.101166 26604.160156 196.109161 7763.52002 206.529831 7498.72998 229.073196 61330.941406 230.07695 79461.773438 292.153229 109612.351562 293.100952 10540.740234 316.185089 24349.880859 323.085999 15937.599609 352.174683 1159179.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390477 PEPMASS=288.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)C(C)C INCHI=InChI=1S/C15H30NO4/c1-8-14(11(2)3)20-15(18)9-13(19-12(4)17)10-16(5,6)7/h11,13-14H,8-10H2,1-7H3/q+1 INCHIAUX=DSGAYLFUAFJPDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390477 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390477 SCANS=34691 54.1222 1165.089966 55.018742 2181.280029 57.034191 1725.26001 57.835419 1292.469971 58.065922 4513.5 58.606899 1164.099976 60.0816 9987.049805 69.070549 1463.0 71.59481 1314.849976 72.045082 11048.200195 78.34713 1200.439941 84.044853 3268.73999 84.081284 2061.830078 85.0289 304314.15625 85.101624 3597.02002 86.096718 2563.820068 92.547577 2813.560059 92.553642 3015.189941 96.9067 1348.449951 98.096893 1647.22998 100.07608 2596.5 102.010979 3817.280029 107.168182 1272.869995 112.039757 1847.180054 115.086998 3472.899902 121.028633 1892.199951 123.091751 9148.230469 129.102112 10424.389648 131.085724 3509.179932 135.080215 3987.870117 140.070541 1793.26001 140.10643 1620.180054 141.06543 19797.449219 142.133835 1918.329956 144.056839 4107.040039 144.101822 11641.860352 145.039764 2191.899902 145.049286 147710.09375 148.016068 2375.110107 158.059372 1830.439941 159.080109 15803.759766 160.143875 3876.889893 168.148941 2799.389893 181.097839 2427.350098 183.076157 44730.320312 187.074417 25343.529297 188.107056 1870.650024 197.582962 1486.859985 201.042389 12034.549805 203.130325 13505.110352 204.122513 48733.421875 207.077072 1773.660034 211.107498 1845.119995 215.081848 3887.22998 225.086746 18408.759766 227.102249 3496.189941 227.121521 1944.790039 228.195541 2687.090088 229.074081 7222.819824 229.0952 1897.48999 232.132782 2461.820068 243.052368 12179.660156 260.125214 2061.280029 270.143951 7136.97998 270.216217 1607.77002 288.13443 9461.839844 288.168152 1889.050049 288.184052 3647.679932 288.21637 133601.203125 288.246155 4523.509766 288.698944 2557.169922 END IONS BEGIN IONS TITLE=CCMSLIB00017390478 PEPMASS=408.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_farnesol (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C24H42NO4/c1-19(2)11-9-12-20(3)13-10-14-21(4)15-16-28-24(27)17-23(29-22(5)26)18-25(6,7)8/h11,13,15,23H,9-10,12,14,16-18H2,1-8H3/q+1 INCHIAUX=VPQZDTOYIWNZKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390478 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390478 SCANS=34692 51.02998 5143.850098 55.055031 5395.180176 57.03421 7351.790039 57.070702 9020.240234 58.065941 34627.28125 59.074001 12912.429688 60.0816 199910.09375 60.084709 8511.94043 62.860889 3142.290039 66.448608 3421.939941 67.054939 9278.030273 69.070518 36056.410156 70.065758 5816.069824 71.086037 5324.97998 79.054779 14889.459961 81.070473 211405.921875 81.075333 9304.30957 83.085808 7252.580078 84.08136 26610.640625 85.028954 1863577.625 85.049171 4967.180176 86.096786 15255.709961 92.547256 7426.290039 92.553322 13305.30957 93.070381 23293.980469 95.049103 4747.180176 95.085892 76871.851562 101.363274 3630.649902 103.039597 4815.620117 105.070282 8391.879883 107.085854 22020.240234 109.101334 23788.439453 112.075668 9999.959961 115.086823 12338.519531 119.085037 5720.0 121.075577 3984.629883 121.101067 50727.871094 122.083717 10923.660156 123.091682 110979.109375 123.117073 15460.0 124.095078 5253.259766 125.08416 4836.040039 129.07843 9015.650391 129.102097 52353.019531 130.105591 5106.310059 135.116486 16510.339844 136.099564 11315.94043 137.132339 67396.90625 142.133743 12864.509766 144.090103 7115.189941 144.101685 189214.453125 145.049347 522642.28125 149.132172 30760.509766 152.081589 5648.080078 156.148422 5522.25 161.13176 7750.839844 163.060272 4401.040039 163.14856 4697.080078 168.076553 19215.679688 168.089462 8704.700195 171.148911 5903.470215 178.097336 10009.75 181.096542 5512.290039 182.129272 8392.69043 194.104416 5066.740234 195.112183 3856.310059 196.108536 12175.339844 197.11377 5100.359863 204.083374 18339.410156 204.092911 14897.379883 204.107956 42382.921875 204.122787 2380629.75 204.162476 13017.049805 239.63118 4840.939941 265.593872 5607.339844 266.143402 12406.990234 266.589874 4505.379883 272.616486 4512.390137 275.151428 32204.220703 297.720734 5705.859863 309.257782 8190.52002 310.355042 4706.609863 355.260956 9352.950195 363.301147 5179.169922 373.271088 4946.640137 376.77063 4779.140137 385.266937 38730.699219 385.76889 24547.660156 389.046387 5492.27002 399.290283 6351.240234 407.800842 29687.849609 408.310638 281241.75 408.792358 11345.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017390479 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(O)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-11-13(19)7-5-6-8-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=APJYTWTYWGCAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390479 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390479 SCANS=34693 54.4034 3190.120117 56.050331 4118.290039 58.065971 907140.875 59.071541 3533.620117 59.073811 133131.953125 59.07679 7560.549805 60.081631 6058.970215 68.050491 3427.379883 69.045761 7174.180176 70.065857 8827.389648 71.069206 3830.77002 72.081467 53159.191406 73.076813 8143.149902 73.084923 16426.0 80.050308 6800.919922 84.081261 36433.308594 85.029083 11280.870117 85.077118 4762.009766 85.084663 5122.339844 85.947639 3698.040039 86.060852 4588.919922 86.096687 23322.830078 87.092293 9398.299805 87.100319 7300.77002 89.060257 12490.169922 92.551971 7752.680176 94.065613 3693.899902 101.495667 3739.800049 111.09243 4368.759766 112.07579 18817.0 114.055298 5291.279785 123.091873 15511.410156 126.091583 17511.029297 127.095161 9378.200195 129.05426 4478.040039 129.102264 12623.929688 131.298126 4007.429932 142.085678 4560.200195 142.110977 19824.960938 142.133774 2488204.5 143.137589 2103134.5 143.160614 15464.129883 143.299255 4838.060059 144.101715 148197.828125 152.081345 8869.160156 156.150299 5199.600098 157.096573 4050.040039 170.164551 7341.600098 185.091995 22718.099609 198.160782 6660.109863 206.126236 6224.549805 227.101257 6077.310059 228.134155 5637.790039 241.117905 12453.490234 254.66803 5338.910156 261.136658 10984.700195 288.154694 6787.459961 302.172577 6553.850098 320.128204 21676.490234 320.142853 11013.480469 320.206207 3075313.75 320.266571 16628.970703 320.284149 23135.740234 END IONS BEGIN IONS TITLE=CCMSLIB00017390480 PEPMASS=320.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(O)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-11-13(19)7-5-6-8-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=APJYTWTYWGCAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390480 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390480 SCANS=34694 52.4674 6878.97998 53.45919 6698.299805 56.050098 8744.160156 58.065941 1983763.625 59.071491 8219.30957 59.07378 285407.59375 60.081589 40138.25 63.559181 7388.22998 68.05014 81515.65625 69.034271 7703.75 70.065628 8011.25 72.045158 10646.719727 74.071877 7705.049805 78.764 7325.72998 79.055054 10595.540039 80.050301 18800.800781 81.070374 67569.53125 83.060806 13537.709961 84.044823 66930.09375 84.081306 86017.9375 85.028954 160806.46875 85.033638 16603.800781 86.09697 15835.740234 89.060181 143011.90625 92.549026 12946.820312 96.044952 32933.320312 99.080803 76519.96875 103.990601 13208.360352 104.34256 8545.69043 111.336807 8282.009766 112.068962 6486.310059 112.075844 401395.15625 115.086861 11440.980469 116.026314 30249.419922 117.091431 16368.30957 123.091766 36601.679688 126.091454 8425.570312 126.11409 8692.25 129.054947 14174.459961 129.10228 28884.880859 133.085632 32674.269531 142.133972 11788.330078 144.020752 28542.089844 144.0849 10600.429688 144.101715 322870.3125 145.049652 18680.099609 145.096664 42428.398438 149.011322 12519.490234 152.081635 12121.469727 162.031311 40229.378906 167.066422 20421.400391 167.07074 12046.639648 167.081223 756198.6875 167.095886 15914.290039 169.084305 19042.460938 171.148682 205459.9375 177.042053 19424.910156 177.111771 25614.080078 181.096832 26746.710938 182.102478 8816.740234 185.092117 23074.009766 198.124176 32114.169922 200.859573 9605.549805 201.112289 20294.529297 204.122833 17165.490234 212.138412 30450.230469 213.146576 12772.790039 215.057465 16017.860352 232.15509 11653.129883 233.032669 16640.400391 233.132782 16412.179688 241.117096 11707.94043 243.052933 34292.960938 257.135559 9287.540039 261.063141 1771524.5 284.189758 11986.049805 320.128845 49283.929688 320.143127 42283.570312 320.206055 7262691.5 320.267914 39275.980469 320.284363 52722.289062 END IONS BEGIN IONS TITLE=CCMSLIB00017390481 PEPMASS=320.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks: 4)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(O)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-11-13(19)7-5-6-8-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=APJYTWTYWGCAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390481 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390481 SCANS=34695 55.054939 7312.990234 56.050129 5494.220215 57.034191 9175.570312 57.669449 2745.590088 58.065971 159431.25 59.07386 24789.449219 60.078812 3996.209961 60.0816 61732.191406 61.029041 4121.700195 62.927608 2434.590088 68.050133 8606.419922 69.070351 6787.25 70.065697 8151.209961 72.045097 8620.230469 72.081444 7631.620117 79.054848 43630.039062 80.050346 5630.470215 81.070473 349320.3125 81.07476 6265.109863 82.065811 4742.089844 83.060997 4134.810059 84.045097 20658.759766 84.076599 5320.029785 84.081268 56477.308594 84.61898 3037.25 85.028954 270038.375 85.033333 3697.919922 85.034279 7498.189941 86.096977 29868.089844 87.044243 6740.540039 89.060226 329952.65625 89.064987 5264.830078 89.065903 7606.870117 92.550011 7516.040039 94.065376 5206.930176 94.491096 2948.590088 95.049454 4236.819824 96.044487 9233.879883 96.081207 4465.290039 98.044006 2790.550049 98.060493 10753.740234 99.055649 7746.47998 99.074158 6045.430176 99.080803 186624.40625 99.090446 5589.319824 102.091667 3935.73999 107.070427 12938.580078 110.06031 6361.939941 111.068024 5473.439941 112.064346 4427.580078 112.075943 290907.9375 113.070717 4168.25 115.086906 18863.980469 117.091171 134240.859375 122.083878 3738.669922 122.096329 5352.75 123.091743 72607.617188 124.075569 12333.25 125.070732 7911.779785 126.090927 26880.119141 127.086273 3421.540039 129.07843 4187.709961 129.102234 60382.640625 129.111282 2011.23999 133.085785 90304.90625 136.099426 4048.23999 138.09108 3192.139893 139.086136 4649.799805 140.070251 4989.680176 140.118134 6975.27002 141.064941 6667.899902 141.102432 5644.890137 142.133301 20981.089844 143.117447 4703.959961 144.021408 5207.819824 144.101822 70513.65625 145.049438 38385.171875 145.096985 44688.898438 152.069992 5780.040039 152.081818 8150.470215 153.065781 16504.009766 153.102295 6585.910156 155.081451 5477.700195 155.115891 4055.199951 156.149506 4439.240234 162.030746 4891.299805 163.085175 3287.199951 165.065582 4776.759766 166.073364 5647.049805 167.081421 66255.773438 167.117538 3378.48999 168.077164 5724.5 168.088715 10903.320312 169.096848 12253.379883 169.132858 6476.379883 171.07608 5857.939941 171.148804 53312.5 177.111862 70491.421875 178.096588 9235.950195 179.103928 4218.879883 180.112747 6650.450195 181.096909 66961.976562 181.111862 2865.050049 182.102737 14315.990234 182.128418 13431.959961 183.076019 10932.179688 194.105286 3559.530029 194.128189 12578.990234 195.112305 14991.5 196.107712 9872.580078 197.092484 4167.080078 198.074982 5920.890137 198.12355 17683.220703 198.160934 3982.790039 201.112274 25684.419922 204.122894 23743.560547 207.112579 7771.330078 207.13475 4866.399902 208.14415 49285.988281 209.1474 10955.349609 210.123672 10355.450195 211.130051 6790.129883 212.139099 61432.078125 213.14566 23188.330078 214.154587 4893.200195 215.058273 3385.310059 221.090729 4660.52002 224.138077 3778.899902 233.133789 5670.25 235.106384 8396.070312 238.118591 5101.359863 238.154999 3707.77002 240.170013 6415.029785 243.052582 5890.290039 247.083649 32468.710938 247.118073 5369.649902 257.136841 30915.160156 258.141724 6537.330078 260.184326 22842.849609 261.063141 148647.578125 261.084473 4606.640137 271.055725 3858.389893 271.083008 19809.169922 275.078674 4568.970215 275.152893 4021.889893 278.149719 4997.430176 279.15741 8426.30957 280.159271 4383.759766 282.182861 4158.049805 290.667023 5530.850098 292.163635 3668.47998 302.09024 3653.550049 302.125122 5519.029785 313.223663 3310.01001 320.102173 6543.279785 320.129822 11964.950195 320.141815 10109.400391 320.173676 48899.949219 320.206177 1546373.75 320.266052 5337.100098 320.284485 12604.530273 337.221497 4176.97998 END IONS BEGIN IONS TITLE=CCMSLIB00017390482 PEPMASS=502.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_chimyl alcohol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C28H56NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-24-27(23-30)35-28(32)21-26(34-25(2)31)22-29(3,4)5/h26-27,30H,6-24H2,1-5H3/q+1/t26?,27-/m0/s1 INCHIAUX=GLCCQGZQLTYWFO-GEVKEYJPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390482 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390482 SCANS=34696 51.871391 1305.130005 53.70829 1423.47998 58.065891 4516.089844 59.571449 1481.630005 68.136292 1809.920044 75.367981 1639.050049 83.060654 1989.650024 84.08149 3629.719971 86.096939 24811.910156 91.52755 1635.189941 92.549767 6285.459961 110.538254 1898.550049 111.091888 12875.669922 112.075851 8739.379883 116.64344 1844.969971 122.059853 2159.0 126.09156 3089.389893 129.10228 10693.870117 142.133942 8451.269531 144.101974 19233.960938 154.133789 23274.570312 156.14946 3560.820068 162.885971 1706.98999 168.149384 15404.509766 169.153168 3440.699951 170.164734 19992.570312 195.11264 17805.849609 199.190979 2650.969971 200.175613 4490.959961 201.738037 2088.280029 204.126282 3284.75 205.127441 2604.280029 213.207382 2440.439941 227.222626 4077.350098 229.470062 1866.780029 240.170181 34357.640625 244.312439 1869.719971 252.218094 9862.429688 256.1651 3379.449951 309.275421 8207.299805 318.680664 2070.050049 323.275604 3082.76001 339.201599 5231.419922 382.243195 3760.149902 396.754669 2339.649902 441.318573 3021.679932 452.318665 2687.290039 466.432617 4869.319824 496.369812 2301.179932 END IONS BEGIN IONS TITLE=CCMSLIB00017390483 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390483 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390483 SCANS=34697 55.054951 4221.779785 55.51627 1352.709961 57.070728 92832.273438 58.06601 10535.990234 59.48439 1373.77002 67.054863 2853.719971 69.034187 1278.73999 69.07058 9840.240234 80.948067 2888.679932 81.070129 1535.109985 83.08609 18560.779297 84.08139 2718.800049 85.028816 4918.459961 85.06517 4545.939941 86.097122 3244.830078 87.044289 4607.790039 87.081017 12202.929688 89.946297 1408.319946 92.042137 1415.050049 92.550423 9137.570312 95.085747 6012.950195 97.065224 16300.200195 97.101532 4504.430176 99.044441 20417.339844 99.080902 9912.990234 99.219002 1356.390015 100.076027 13829.80957 101.060028 2852.75 107.08548 2643.600098 109.101479 3533.219971 111.073418 2241.139893 111.080673 23469.240234 112.039528 2527.919922 113.059837 5627.299805 113.096237 9737.910156 115.038963 4229.660156 115.086502 1897.079956 123.080391 3319.360107 123.09095 1566.859985 125.059433 1956.130005 125.096069 21685.330078 127.075287 4167.290039 127.111862 2102.360107 129.090836 25027.789062 129.101974 12639.349609 130.065155 27934.429688 137.095993 3220.409912 140.069778 1456.300049 141.065811 9425.740234 141.090881 10580.530273 143.1064 27670.789062 153.090805 31766.990234 155.081573 1803.619995 155.106476 16743.320312 158.080917 5907.200195 169.083115 3267.73999 169.096924 49362.808594 171.101318 69817.21875 171.116577 1893.349976 175.148712 1445.040039 179.142776 4936.72998 181.121872 3543.679932 183.076157 6751.879883 183.100586 9433.80957 183.137619 19571.640625 185.091782 8543.969727 193.157791 2101.469971 195.112991 1832.01001 197.153366 384822.78125 203.04686 2948.23999 203.139069 5860.879883 211.106934 13394.299805 211.168472 4594.660156 213.122879 20483.970703 213.209137 1446.599976 221.153427 6721.25 229.073257 3204.699951 229.098373 1861.359985 229.134003 28309.769531 239.127716 2886.389893 239.138016 2784.810059 239.163651 119547.523438 239.188828 2651.719971 246.089478 1845.030029 256.1651 30887.810547 257.174042 16661.800781 274.170227 2920.350098 274.196259 13369.660156 END IONS BEGIN IONS TITLE=CCMSLIB00017390484 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390484 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390484 SCANS=34698 50.025261 7008.899902 53.90308 6278.169922 56.049999 6044.25 57.034321 24195.570312 58.066002 21508.859375 60.081619 72918.617188 68.420288 6203.540039 68.54937 7789.060059 69.458221 6233.350098 69.925003 5522.299805 71.086258 88334.953125 75.925949 6619.279785 76.29451 7165.75 84.081383 40106.878906 85.018311 45654.03125 85.020432 34876.820312 85.028961 6501389.5 85.037514 37913.949219 85.039673 49447.519531 85.042664 14352.259766 92.551109 33213.828125 96.081047 13684.879883 98.097008 22962.740234 100.07653 14165.30957 103.039291 12268.469727 112.075691 9556.040039 115.123077 7686.169922 123.091667 13497.910156 126.091362 102205.3125 129.078659 8335.900391 129.101669 35550.140625 130.065186 24433.279297 130.906265 6562.600098 130.929611 7780.529785 136.136444 8042.97998 141.065598 19226.519531 144.101746 61877.289062 145.049377 1932244.375 155.1064 465324.9375 158.081406 13719.330078 169.09671 84448.726562 169.133911 28844.740234 186.186264 10395.5 204.123077 12375.540039 211.108536 11319.769531 213.123169 30818.630859 214.17981 219926.390625 215.002899 10060.339844 215.057831 20503.050781 215.127533 284640.40625 221.251343 8166.069824 229.074463 9451.780273 229.133896 18707.429688 229.15448 19441.369141 237.748596 8398.410156 256.165344 28906.699219 274.139465 21138.470703 274.200775 3065499.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390485 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 2; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390485 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390485 SCANS=34699 52.049259 1277.670044 55.018688 2111.52002 56.014 3391.389893 57.07066 3912.550049 58.06599 30556.400391 59.073811 3066.939941 60.079319 1264.880005 60.08165 14345.879883 68.05024 1718.660034 70.065666 2462.050049 71.08622 41876.589844 72.044937 4457.77002 75.990982 1515.26001 82.505157 1336.060059 84.044998 5250.560059 84.081383 9854.650391 85.028938 314802.375 85.048683 2453.659912 86.060669 2834.75 86.096916 8421.610352 92.547638 1831.869995 92.552498 2857.179932 96.04464 2392.129883 97.077003 1538.5 98.060509 2156.51001 98.096138 1453.27002 100.075996 20092.080078 102.010674 1505.619995 103.123322 4042.48999 103.989372 1717.040039 104.026497 2600.300049 108.28553 1544.0 112.039398 2505.879883 112.075844 6030.009766 113.070938 2413.419922 114.055298 3017.649902 115.086838 19607.640625 115.123207 7286.390137 116.089233 2170.590088 117.127312 1642.400024 123.091797 14038.839844 124.075661 2998.070068 127.050209 1769.689941 128.070663 2249.080078 129.102188 42238.660156 130.065048 18978.669922 130.073593 2146.610107 130.105957 1602.630005 131.000656 6247.799805 131.117523 1943.569946 140.070206 4342.129883 140.10672 1605.410034 141.065857 16691.230469 141.1017 2931.97998 143.04509 5025.899902 144.081223 1562.380005 144.1017 18113.580078 145.039917 4304.540039 145.049347 229443.78125 149.011475 1927.160034 153.064972 2173.76001 155.08136 2506.139893 158.081741 11101.69043 159.031967 2139.52002 160.016159 5343.680176 166.097397 1732.609985 167.081757 2692.060059 167.11792 1867.920044 168.089096 5360.790039 169.096924 81464.53125 171.148682 2057.459961 173.010941 7291.149902 173.05632 1638.660034 174.159836 4190.220215 175.027191 3312.439941 181.096909 2469.360107 183.076004 18132.070312 183.111877 2027.25 184.079773 13738.549805 185.09227 12508.280273 187.026184 12279.44043 187.126358 1936.0 189.042206 2357.02002 193.097412 5346.169922 195.112656 5220.370117 197.111633 3467.030029 201.024597 3058.679932 201.042603 6549.100098 201.059677 2210.959961 201.086823 2236.919922 203.021057 1760.420044 203.139008 7465.549805 204.122818 62838.03125 205.037338 13292.349609 208.13176 9666.429688 209.140686 5714.689941 211.1073 20113.269531 212.139557 2704.919922 213.123291 31060.519531 213.14418 1949.530029 213.207077 11350.929688 214.118011 2970.51001 214.179855 6016.029785 215.037323 2824.419922 215.057617 59298.148438 215.077759 3012.949951 215.12175 23739.240234 219.05278 4992.439941 223.604507 1918.560059 229.038376 8928.959961 229.073044 28209.599609 229.09227 3486.340088 229.135101 24416.269531 231.089157 3560.75 238.155884 2055.709961 238.677307 3280.409912 243.05191 2319.909912 246.100571 20614.269531 251.583908 2496.800049 256.165283 38740.820312 256.186188 1040.859985 257.131683 13475.669922 259.138794 2253.52002 274.13623 14829.860352 274.200897 262308.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390486 PEPMASS=342.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-deccen-1-ol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h12-13,18H,6-11,14-16H2,1-5H3/q+1 INCHIAUX=BKVCCKARQBIIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390486 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390486 SCANS=34700 50.52998 1203.75 55.05508 9159.299805 57.03455 1745.819946 57.070728 21777.140625 58.06596 6799.899902 59.073879 1358.910034 60.078739 2552.110107 60.081581 29715.279297 64.122627 1673.02002 69.070732 10794.410156 71.08622 3232.699951 72.045197 7973.089844 77.722862 1402.040039 81.070488 13222.099609 83.078796 1931.01001 83.086113 127353.890625 84.081306 5933.180176 85.018204 2224.580078 85.028954 315850.59375 86.096977 3881.350098 92.548042 2960.25 92.553047 3448.449951 96.80188 1470.079956 97.065033 2522.850098 97.101517 17969.279297 102.910606 1663.199951 123.091972 3704.0 128.107132 6114.77002 129.078918 3326.120117 129.102051 13706.110352 129.841675 1759.97998 139.147888 40168.878906 144.101761 22415.619141 145.032303 2159.25 145.049393 95383.0625 151.112442 1767.109985 153.127686 2035.97998 167.082169 2046.920044 169.13382 2740.350098 182.86705 1516.709961 183.075775 2432.23999 195.112534 9813.75 196.792648 1739.23999 203.193146 1742.48999 204.122818 231252.6875 207.174698 6560.890137 211.107513 3342.01001 212.163864 7761.450195 219.173767 2158.649902 226.2155 3104.060059 253.178436 2938.959961 253.227951 3825.76001 260.168762 1652.550049 265.179169 7082.569824 278.211029 7179.25 279.24234 6454.870117 281.258362 12851.290039 282.241211 2665.280029 324.188599 2770.27002 324.300018 3369.100098 342.229889 7754.819824 342.263214 308731.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390487 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390487 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390487 SCANS=34701 51.333961 8004.120117 58.065971 1399566.75 59.070992 17223.330078 59.073811 241488.25 60.081749 8103.720215 60.39473 9253.200195 63.06834 8579.610352 63.146111 8909.179688 82.565033 20250.410156 85.029121 11119.129883 92.550667 18335.789062 102.505821 8945.639648 119.378952 8958.620117 120.22422 8625.610352 121.499863 10659.55957 123.091591 18659.150391 126.60598 9566.620117 144.093155 14627.080078 144.101776 844119.6875 164.143021 10395.179688 208.131775 21329.5 211.496918 10412.75 330.181335 40621.179688 330.199921 23560.400391 330.263153 5647094.0 330.344482 40421.628906 END IONS BEGIN IONS TITLE=CCMSLIB00017390488 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390488 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390488 SCANS=34702 57.070671 47851.789062 58.065971 11100079.0 59.07378 2472270.0 59.076839 92788.109375 61.879181 40925.949219 74.047523 48260.570312 80.884933 44003.058594 82.564377 100056.632812 85.029099 57859.730469 85.759743 41412.011719 90.18145 43256.589844 92.550758 100488.453125 99.509277 41239.148438 106.073853 42225.421875 142.033752 43564.851562 144.078384 176664.890625 144.101746 23529164.0 148.159729 46400.691406 148.624924 42594.46875 160.744217 43938.800781 173.113403 49448.648438 229.396667 46560.238281 240.720673 48954.171875 330.180817 306431.375 330.263184 50246376.0 330.327301 464105.28125 330.343536 372317.25 330.367859 152495.953125 END IONS BEGIN IONS TITLE=CCMSLIB00017390489 PEPMASS=330.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390489 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390489 SCANS=34703 54.03598 2975.800049 55.054821 3440.780029 56.944149 2563.899902 57.034302 26338.410156 57.070721 49745.328125 58.06596 234391.8125 59.07386 33033.988281 60.08157 35969.21875 64.814949 2992.449951 69.070686 19097.869141 71.08239 3751.25 71.08622 85085.046875 71.458923 2938.370117 75.044724 211081.15625 75.048668 2859.030029 82.564713 7736.569824 85.028923 159906.203125 92.548103 10132.519531 109.075974 9165.040039 110.079483 4911.560059 111.116997 7671.450195 125.070534 6670.149902 127.763992 3715.350098 143.016907 3875.090088 144.090179 6661.439941 144.101746 147578.40625 144.110626 3428.709961 180.733002 3662.439941 183.07695 5960.77002 187.156281 4036.629883 187.168976 158186.125 214.118561 9379.75 330.263092 1691004.875 330.344452 14816.25 330.488434 4279.299805 END IONS BEGIN IONS TITLE=CCMSLIB00017390490 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390490 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390490 SCANS=34704 51.333961 8004.120117 58.065971 1399566.75 59.070992 17223.330078 59.073811 241488.25 60.081749 8103.720215 60.39473 9253.200195 63.06834 8579.610352 63.146111 8909.179688 82.565033 20250.410156 85.029121 11119.129883 92.550667 18335.789062 102.505821 8945.639648 119.378952 8958.620117 120.22422 8625.610352 121.499863 10659.55957 123.091591 18659.150391 126.60598 9566.620117 144.093155 14627.080078 144.101776 844119.6875 164.143021 10395.179688 208.131775 21329.5 211.496918 10412.75 330.181335 40621.179688 330.199921 23560.400391 330.263153 5647094.0 330.344482 40421.628906 END IONS BEGIN IONS TITLE=CCMSLIB00017390491 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390491 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390491 SCANS=34705 57.070671 47851.789062 58.065971 11100079.0 59.07378 2472270.0 59.076839 92788.109375 61.879181 40925.949219 74.047523 48260.570312 80.884933 44003.058594 82.564377 100056.632812 85.029099 57859.730469 85.759743 41412.011719 90.18145 43256.589844 92.550758 100488.453125 99.509277 41239.148438 106.073853 42225.421875 142.033752 43564.851562 144.078384 176664.890625 144.101746 23529164.0 148.159729 46400.691406 148.624924 42594.46875 160.744217 43938.800781 173.113403 49448.648438 229.396667 46560.238281 240.720673 48954.171875 330.180817 306431.375 330.263184 50246376.0 330.327301 464105.28125 330.343536 372317.25 330.367859 152495.953125 END IONS BEGIN IONS TITLE=CCMSLIB00017390492 PEPMASS=330.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390492 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390492 SCANS=34706 54.03598 2975.800049 55.054821 3440.780029 56.944149 2563.899902 57.034302 26338.410156 57.070721 49745.328125 58.06596 234391.8125 59.07386 33033.988281 60.08157 35969.21875 64.814949 2992.449951 69.070686 19097.869141 71.08239 3751.25 71.08622 85085.046875 71.458923 2938.370117 75.044724 211081.15625 75.048668 2859.030029 82.564713 7736.569824 85.028923 159906.203125 92.548103 10132.519531 109.075974 9165.040039 110.079483 4911.560059 111.116997 7671.450195 125.070534 6670.149902 127.763992 3715.350098 143.016907 3875.090088 144.090179 6661.439941 144.101746 147578.40625 144.110626 3428.709961 180.733002 3662.439941 183.07695 5960.77002 187.156281 4036.629883 187.168976 158186.125 214.118561 9379.75 330.263092 1691004.875 330.344452 14816.25 330.488434 4279.299805 END IONS BEGIN IONS TITLE=CCMSLIB00017390493 PEPMASS=308.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-hydroxybenzaldehyde (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1cccc(C=O)c1)C[N+](C)(C)C INCHI=InChI=1S/C16H22NO5/c1-12(19)21-15(10-17(2,3)4)9-16(20)22-14-7-5-6-13(8-14)11-18/h5-8,11,15H,9-10H2,1-4H3/q+1 INCHIAUX=DSKJYJGCHQJNLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390493 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390493 SCANS=34707 55.055099 26551.140625 56.830101 1261.180054 57.05814 2086.040039 58.065899 3839.51001 72.075569 2514.409912 72.081467 147234.890625 73.06546 86830.203125 92.550758 2362.23999 100.076042 808099.1875 100.087044 3717.189941 100.089729 6325.069824 108.755707 1520.890015 114.083214 3866.669922 114.091507 128925.96875 120.044594 4399.310059 123.09166 2447.73999 125.060127 4492.390137 129.102081 4974.220215 135.04425 3484.899902 137.059723 1836.310059 138.090698 1767.969971 142.086121 229065.40625 144.102585 1555.880005 146.06041 1769.22998 152.07045 15717.94043 153.054428 85982.023438 167.081726 2227.090088 174.055176 2852.709961 176.070618 2851.310059 191.080521 7747.910156 192.101257 1868.530029 194.432098 1569.130005 209.041672 3097.629883 224.127502 11964.580078 238.744598 1535.72998 250.144821 3989.389893 263.137848 7571.22998 265.390717 1687.050049 265.694214 1760.339966 266.138489 13738.610352 272.672211 2035.140015 308.155823 2802.360107 308.196899 4376.140137 308.239624 3012.360107 318.135529 2896.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017390494 PEPMASS=338.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)c1 INCHI=InChI=1S/C17H24NO6/c1-12(20)23-15(10-18(2,3)4)9-17(21)24-16-8-14(22-5)7-6-13(16)11-19/h6-8,11,15H,9-10H2,1-5H3/q+1 INCHIAUX=JAGXNMKLSVIJKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390494 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390494 SCANS=34708 51.030121 6495.390137 55.116299 5588.47998 56.014069 10825.320312 56.050369 9380.110352 57.034389 9281.660156 58.06596 151508.3125 59.073929 8757.719727 60.081612 195809.296875 65.039482 7882.529785 66.749107 5375.290039 69.045853 7750.990234 70.065804 26495.339844 70.230949 5776.720215 72.045151 22900.960938 72.081413 14158.889648 79.05088 4687.97998 79.054817 224365.28125 80.050262 10779.25 82.065842 15153.080078 84.044907 43285.238281 84.081383 70768.882812 85.028954 1919498.5 86.097107 34496.140625 92.547249 14898.080078 92.553047 10786.230469 94.06562 9065.679688 95.049667 32777.011719 96.045036 15218.25 98.060593 11661.580078 99.092087 11651.30957 102.092117 9689.830078 103.122803 9258.709961 104.361137 7670.330078 105.033684 11325.150391 106.023209 8317.530273 106.065437 10063.080078 107.049408 392901.21875 107.060127 10748.669922 108.080917 60167.820312 110.060081 7051.22998 111.056038 8830.889648 111.092278 8532.740234 112.075912 62343.101562 113.070923 9322.19043 114.091438 14101.360352 115.08667 22990.619141 120.044823 9890.820312 121.028313 11512.389648 121.076431 8444.379883 121.767807 6769.100098 122.060349 16872.289062 122.083832 11954.5 123.091713 97277.84375 124.076088 8059.370117 124.095322 18269.080078 125.070541 20004.199219 126.091141 9267.450195 127.050499 15670.330078 127.086594 18465.800781 128.071304 7707.339844 129.078476 12644.280273 129.102127 116338.273438 130.086182 17814.109375 130.104782 7395.97998 132.080276 8596.80957 133.052643 21614.689453 134.060455 7623.140137 135.04393 1443945.0 136.075638 8114.529785 136.099487 8065.109863 137.070831 9729.75 138.054916 9184.360352 139.038651 12570.950195 139.049255 7679.950195 139.086411 27150.539062 140.070816 9929.889648 140.117752 13958.200195 141.066132 8920.969727 141.102173 7233.890137 142.133926 27206.75 143.045105 12416.709961 143.117523 10261.519531 144.090271 14159.889648 144.101791 389710.15625 144.113403 8546.740234 145.049438 539203.25 145.058609 8525.269531 145.096695 17230.240234 148.040024 16199.070312 148.074936 9194.370117 149.023193 712147.3125 149.033798 38217.949219 150.054764 19428.810547 150.091034 7947.97998 151.086044 9465.169922 152.070679 13223.889648 152.081863 11722.69043 153.054749 9281.030273 153.065598 18371.939453 153.089935 12631.049805 153.102005 18870.769531 155.081482 11412.519531 159.116364 8103.22998 163.086411 13502.209961 165.10199 17724.140625 166.073807 8994.700195 166.097595 9112.419922 167.080627 26763.529297 168.076279 32552.929688 168.088928 15055.589844 168.112823 24350.789062 168.125885 7853.839844 169.084259 11181.150391 169.096848 17891.830078 170.141495 12324.570312 171.148743 32279.210938 176.070236 23471.019531 177.065796 7045.419922 178.049332 20325.839844 178.084091 8805.69043 178.098083 15155.400391 179.033539 16122.290039 179.118073 13367.450195 180.112823 14639.990234 181.096573 33855.621094 182.128067 36747.710938 183.076309 83614.296875 193.096634 8570.469727 194.092087 27185.279297 194.128387 19235.390625 195.113174 37222.300781 196.108154 51093.148438 198.12291 23125.390625 204.082809 29530.240234 204.122818 4297967.0 204.162155 35168.648438 204.173767 12487.900391 204.433517 8118.569824 205.054504 15137.19043 205.097244 14803.400391 205.141754 10781.379883 206.080414 57050.601562 207.111832 15019.370117 207.992645 48346.019531 208.144073 125399.296875 209.091141 7777.120117 209.147202 19255.929688 216.068771 7265.879883 219.065353 14669.820312 220.144409 7392.919922 221.05397 22514.349609 221.09111 8263.629883 222.12439 17187.650391 224.138397 18173.789062 226.150452 8091.97998 238.118515 24100.890625 240.169312 9631.820312 246.123459 37907.300781 249.084961 15972.200195 250.117218 23783.669922 251.120987 29562.900391 259.064636 27784.789062 264.13736 6796.0 265.092163 11041.69043 267.10141 10995.599609 267.115295 13325.139648 267.144775 497386.28125 267.17572 29685.359375 274.117462 22887.470703 274.152954 16022.719727 277.076202 28133.140625 277.117737 390258.0 277.143585 6073.47998 278.138611 10992.360352 279.029724 72102.03125 279.087708 13913.139648 279.135254 7741.720215 279.22702 8291.849609 293.012848 10199.299805 293.122742 64644.121094 293.158569 17124.759766 295.030304 36329.191406 303.588867 7241.859863 307.127533 12108.459961 307.177002 18709.150391 315.639557 7376.27002 320.117096 28414.060547 338.12442 73598.3125 338.158203 889502.5625 338.221222 51460.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390495 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_p-cresol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO4/c1-12-6-8-14(9-7-12)21-16(19)10-15(20-13(2)18)11-17(3,4)5/h6-9,15H,10-11H2,1-5H3/q+1 INCHIAUX=UJKPJAIYJUVCJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390495 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390495 SCANS=34709 50.714279 1937.810059 55.05513 2534.75 56.05014 2261.97998 58.065979 36698.828125 60.081619 12760.400391 64.99749 2920.199951 65.03949 3520.790039 67.054932 3653.320068 68.050217 4137.279785 68.869102 1803.160034 70.065758 5600.379883 71.08625 25490.580078 72.04496 6057.819824 72.089569 9502.820312 73.554817 2264.25 77.51149 2843.820068 78.773232 2070.469971 79.042152 2083.699951 79.054718 11311.509766 80.049797 3018.189941 82.06575 5958.27002 83.013397 2393.969971 83.649178 2339.340088 84.081322 27504.279297 85.02887 5204.0 86.060783 3650.370117 86.096962 9282.860352 91.054703 176470.625 92.548668 3203.919922 94.065529 34786.621094 95.04937 3453.439941 96.081284 2074.97998 99.080757 18691.5 100.083977 6808.290039 102.01078 8794.25 104.00769 9333.400391 104.473717 2084.969971 105.070099 9677.959961 106.023369 10470.530273 107.0494 75073.726562 107.060463 4567.830078 108.06855 3650.439941 108.080917 11136.540039 109.064949 27396.529297 109.071373 3651.969971 109.084343 2331.76001 110.060341 6090.049805 111.055939 2840.590088 112.075783 11106.870117 115.087151 5440.700195 115.981453 2590.27002 116.06218 4514.189941 117.069946 8674.540039 119.060783 23174.890625 119.085632 183662.140625 120.152832 2012.099976 122.018227 2706.560059 122.060707 27910.609375 122.096123 5374.5 123.091713 425342.4375 124.075752 3451.290039 124.095238 244435.453125 125.986366 2339.469971 128.04921 3857.120117 128.061646 2645.620117 129.05307 4656.879883 129.069901 30641.119141 129.102097 20452.769531 130.041626 8030.97998 130.064545 3462.120117 131.068756 2293.100098 131.085526 6995.850098 132.056793 9629.389648 133.064468 28499.259766 134.018005 4192.569824 135.044449 2735.459961 136.039688 5198.870117 139.086594 5625.669922 139.222656 2271.320068 140.070282 38261.378906 143.117706 3542.189941 144.080917 2208.870117 144.10173 6178.310059 145.064941 7190.439941 145.577759 2319.870117 147.070236 4022.040039 147.080215 175225.609375 149.107422 3800.860107 150.013382 7420.339844 150.055008 26230.679688 150.090668 3185.590088 152.028458 3917.959961 152.081711 2822.439941 153.101746 2190.120117 155.081268 10058.200195 156.044144 5504.819824 157.049606 4397.02002 157.06456 5559.810059 160.039413 4544.060059 160.051727 15879.669922 165.066391 3502.110107 165.10173 5530.75 167.081589 7922.120117 168.06543 3845.389893 169.09729 3538.050049 171.148926 2987.600098 175.043747 11323.030273 175.0504 10127.629883 175.075134 1699239.125 175.100388 9301.620117 175.106567 10996.219727 175.115692 4216.75 177.059891 14358.769531 177.102692 5130.069824 178.049026 9921.089844 179.080704 3246.01001 183.075836 3465.439941 185.074112 3026.139893 185.091705 6727.149902 193.060242 6029.97998 193.097733 21237.109375 195.076447 7437.600098 195.11235 23466.630859 200.164062 2512.439941 203.038895 15566.19043 203.080841 3230.73999 205.054932 21698.75 205.095459 6006.419922 206.080521 3230.860107 208.144791 5085.370117 221.049088 4275.810059 221.091675 124917.28125 221.124603 3007.820068 223.065979 10560.629883 223.106369 3512.060059 223.129837 4335.75 231.071091 24207.800781 233.086182 126030.273438 234.14798 32617.580078 235.096893 23026.320312 240.112015 2745.129883 248.138382 2607.090088 248.982712 3993.949951 249.085037 73170.296875 249.124512 5349.649902 264.04129 4181.319824 264.21521 21845.880859 276.128632 72633.492188 276.159698 3118.790039 277.07782 2656.070068 279.064484 15762.820312 283.381256 2252.800049 294.092316 14847.44043 294.139679 46312.410156 294.169678 350399.5 294.224915 953268.625 294.278259 5202.310059 294.291595 5948.149902 END IONS BEGIN IONS TITLE=CCMSLIB00017390496 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_p-cresol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO4/c1-12-6-8-14(9-7-12)21-16(19)10-15(20-13(2)18)11-17(3,4)5/h6-9,15H,10-11H2,1-5H3/q+1 INCHIAUX=UJKPJAIYJUVCJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390496 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390496 SCANS=34710 51.023899 9948.830078 52.550369 6572.259766 56.865662 6980.180176 58.065941 111272.5 60.081631 42637.550781 65.039291 37641.371094 71.475517 7327.169922 84.081512 75716.203125 84.682411 7108.450195 85.522903 7088.359863 86.096764 16030.269531 89.03891 8891.700195 91.039619 20468.509766 91.042847 62013.488281 91.045189 42222.71875 91.054703 8111917.0 91.063881 44224.390625 91.066597 54712.820312 91.07 20778.910156 91.07682 11161.69043 92.547943 12235.360352 92.55307 16493.910156 94.065483 31465.380859 104.007919 11723.509766 106.023438 22751.169922 112.076157 14108.480469 114.705887 7515.390137 115.086891 21143.050781 120.090897 7566.379883 121.064758 17287.140625 122.06012 32509.359375 122.067841 11385.950195 123.091667 81351.507812 124.094917 17591.210938 129.10202 63377.0 134.018127 9522.320312 139.086075 12248.019531 140.070831 14901.620117 143.117966 13533.589844 144.102417 15028.429688 149.060028 9116.540039 150.01329 9837.080078 150.054703 33153.53125 150.127823 52254.789062 164.070267 13431.429688 167.080963 22798.810547 177.060379 29627.910156 178.045258 8909.209961 178.085815 14642.849609 195.096024 11511.700195 195.112442 58508.269531 203.039566 28952.150391 205.054871 37526.980469 205.090881 9829.049805 221.050247 13000.519531 221.090347 18855.849609 221.163895 14047.419922 223.065308 18663.289062 223.107315 22470.189453 231.070938 45979.289062 233.086166 288682.78125 234.148346 158299.03125 235.015244 20049.429688 235.095535 55439.628906 236.021866 11747.55957 249.081604 67820.851562 249.122726 8015.620117 249.195618 38753.941406 259.149231 7810.919922 264.04129 22512.75 276.12851 145114.875 279.06488 54269.671875 294.091736 59646.921875 294.14212 99685.078125 294.169098 2125432.75 294.255981 24550.720703 END IONS BEGIN IONS TITLE=CCMSLIB00017390497 PEPMASS=502.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_chimyl alcohol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C28H56NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-23-26(31)24-34-28(32)21-27(35-25(2)30)22-29(3,4)5/h26-27,31H,6-24H2,1-5H3/q+1/t26-,27?/m1/s1 INCHIAUX=UAIOZRQKMRXNOZ-AVJYQCBHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390497 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390497 SCANS=34711 51.871391 1305.130005 53.70829 1423.47998 58.065891 4516.089844 59.571449 1481.630005 68.136292 1809.920044 75.367981 1639.050049 83.060654 1989.650024 84.08149 3629.719971 86.096939 24811.910156 91.52755 1635.189941 92.549767 6285.459961 110.538254 1898.550049 111.091888 12875.669922 112.075851 8739.379883 116.64344 1844.969971 122.059853 2159.0 126.09156 3089.389893 129.10228 10693.870117 142.133942 8451.269531 144.101974 19233.960938 154.133789 23274.570312 156.14946 3560.820068 162.885971 1706.98999 168.149384 15404.509766 169.153168 3440.699951 170.164734 19992.570312 195.11264 17805.849609 199.190979 2650.969971 200.175613 4490.959961 201.738037 2088.280029 204.126282 3284.75 205.127441 2604.280029 213.207382 2440.439941 227.222626 4077.350098 229.470062 1866.780029 240.170181 34357.640625 244.312439 1869.719971 252.218094 9862.429688 256.1651 3379.449951 309.275421 8207.299805 318.680664 2070.050049 323.275604 3082.76001 339.201599 5231.419922 382.243195 3760.149902 396.754669 2339.649902 441.318573 3021.679932 452.318665 2687.290039 466.432617 4869.319824 496.369812 2301.179932 END IONS BEGIN IONS TITLE=CCMSLIB00017390498 PEPMASS=456.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-octadecanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C27H54NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-27(30)23-26(32-25(2)29)24-28(3,4)5/h26H,6-24H2,1-5H3/q+1 INCHIAUX=RODCUJDWLDDEDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390498 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390498 SCANS=34712 50.708981 34815.480469 50.711491 295256.5625 55.18037 11001.589844 55.415989 10822.480469 57.034222 37573.839844 57.06789 18092.140625 57.070709 499962.375 58.06604 63382.25 60.081589 117417.992188 69.070503 16592.539062 71.086197 399777.0625 71.432861 12391.370117 76.319588 10897.240234 84.081284 90715.023438 85.01828 52804.398438 85.028923 7938623.5 85.037407 41073.421875 85.039589 59804.960938 85.101677 289793.0625 89.232246 13071.639648 92.549156 55786.769531 93.416458 12070.730469 95.112923 13259.19043 99.11734 14458.540039 103.039253 24636.359375 113.132721 16727.980469 115.122864 62032.710938 129.077667 23459.820312 129.101913 91524.117188 144.101639 79667.859375 145.049316 2321874.75 145.096695 21605.689453 204.122467 24720.869141 224.328552 13124.849609 311.294281 49863.621094 337.310455 15211.610352 360.469025 13100.160156 396.382294 215094.546875 397.332581 34219.570312 456.272766 37461.21875 456.403687 5802117.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390499 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390499 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390499 SCANS=34713 50.943642 1226.5 55.05508 3555.370117 58.065979 2250.610107 59.211441 1429.819946 60.081581 27487.259766 65.039352 3158.23999 65.715073 1293.150024 67.051247 3586.5 67.054947 98051.8125 67.057716 1514.670044 67.058731 1919.76001 69.070488 4078.310059 79.054817 9439.629883 81.07045 109756.226562 83.086021 3819.469971 84.081383 2754.370117 85.028923 223704.9375 86.09684 3799.110107 87.912918 1566.609985 92.549942 3612.51001 93.070129 5461.799805 95.085907 129458.203125 107.365318 1497.859985 108.379883 1425.310059 120.260536 1647.699951 123.091766 11785.660156 129.078506 3174.629883 129.102325 7869.779785 137.132294 19247.939453 144.101715 19370.019531 145.049316 61245.019531 149.319748 1688.140015 174.160034 1858.439941 195.113098 2680.120117 204.122711 237726.609375 219.173874 11977.620117 224.200241 44713.898438 269.258392 24552.880859 280.226318 2004.72998 295.237823 2329.25 308.215576 1711.390015 340.213501 4822.879883 340.247498 132486.9375 340.285645 3886.23999 341.255585 1896.310059 END IONS BEGIN IONS TITLE=CCMSLIB00017390500 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390500 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390500 SCANS=34714 52.63868 1311.359985 53.235291 1546.130005 55.054989 5596.990234 57.070641 2032.550049 58.065899 3280.790039 60.08157 45423.511719 65.039253 7318.669922 67.054947 140018.90625 67.057953 2094.27002 67.058693 2862.870117 69.070488 6903.540039 79.054741 11871.150391 80.948677 2131.179932 81.070427 134806.578125 81.077408 2497.439941 83.085571 3171.810059 84.081284 5162.080078 85.01516 1721.609985 85.028908 372128.03125 86.096893 3387.629883 90.87912 1507.47998 92.551422 7519.609863 93.070213 5327.600098 95.085899 161163.296875 105.07003 5220.359863 109.100792 1914.0 123.091553 3535.100098 129.078018 3036.209961 129.102158 16988.939453 137.132217 31188.029297 144.101624 40549.910156 144.112335 2992.449951 145.049271 101898.0625 149.132141 3448.800049 195.113251 2711.75 200.752563 1835.98999 204.122696 399519.5625 205.524704 2137.340088 218.942749 3119.179932 224.200409 56776.640625 226.422577 1858.959961 240.133667 2309.379883 267.065186 1748.630005 269.258209 29508.169922 279.242981 4150.379883 280.225891 2444.070068 292.797333 2052.929932 318.964081 1876.77002 340.24762 150445.75 340.283295 3029.040039 355.418457 2120.550049 END IONS BEGIN IONS TITLE=CCMSLIB00017390501 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390501 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390501 SCANS=34715 54.57164 1197.329956 58.065971 223334.65625 59.073811 36216.101562 59.076759 1556.0 64.459503 1322.51001 66.163292 1310.73999 69.090286 1273.189941 77.044983 1555.560059 80.287888 1337.199951 84.081459 2842.169922 85.028931 2423.820068 85.060959 2981.929932 86.097366 2118.77002 92.547501 3812.469971 92.553703 5710.620117 123.091972 5511.910156 129.102234 5310.540039 144.101761 23847.630859 148.847931 1585.050049 168.587067 1896.079956 193.035767 1540.98999 195.112274 2059.850098 202.10704 174393.375 215.399261 1542.380005 270.566589 1672.449951 296.537628 1867.130005 340.247589 807064.9375 340.331573 5235.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017390504 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_4-tert-Butylaniline (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccc(C(C)(C)C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C19H30N2O3/c1-14(22)24-17(13-21(5,6)7)12-18(23)20-16-10-8-15(9-11-16)19(2,3)4/h8-11,17H,12-13H2,1-7H3/p+1/t17-/m1/s1 INCHIAUX=CEWOBBCIPVHTKG-QGZVFWFLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390504 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390504 SCANS=34718 50.072472 1336.290039 50.901371 1383.359985 52.83176 1356.339966 54.03371 3029.540039 54.62011 1440.189941 57.070702 28866.009766 60.08165 9427.209961 63.294491 1502.23999 118.065262 11945.240234 129.10228 23755.330078 130.10556 8851.610352 132.080719 51064.769531 142.065109 4048.73999 148.111603 2926.340088 150.128113 2379.629883 160.061874 3677.080078 160.075409 109361.789062 160.08931 2375.72998 172.114182 2070.419922 184.751846 1886.73999 188.142853 10709.209961 201.115891 2956.070068 207.157211 2859.389893 211.915527 2338.090088 216.09491 10708.44043 216.103561 9511.580078 216.137955 1533310.75 216.172791 6769.149902 216.18161 10999.629883 226.435059 1901.26001 229.926208 14266.929688 252.941803 10192.099609 262.06073 1946.400024 274.925232 9184.049805 276.127838 2588.52002 276.159027 100990.453125 335.231628 69043.578125 END IONS BEGIN IONS TITLE=CCMSLIB00017390505 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_4-tert-Butylaniline (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccc(C(C)(C)C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C19H30N2O3/c1-14(22)24-17(13-21(5,6)7)12-18(23)20-16-10-8-15(9-11-16)19(2,3)4/h8-11,17H,12-13H2,1-7H3/p+1/t17-/m1/s1 INCHIAUX=CEWOBBCIPVHTKG-QGZVFWFLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390505 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390505 SCANS=34719 54.03355 3948.540039 54.049389 1484.439941 57.070721 20546.410156 58.06583 1772.119995 60.08165 11317.719727 61.89954 1514.589966 67.077492 1643.420044 70.662857 1714.050049 77.538147 1756.550049 84.081093 2788.97998 91.054497 9931.639648 92.050232 4732.220215 92.54982 12554.650391 96.165787 1536.02002 103.75312 2181.800049 104.049431 2395.22998 106.065948 2042.319946 115.054573 1994.449951 117.069733 4034.23999 118.065376 23024.130859 129.102173 24546.710938 130.065048 20262.25 130.105484 7390.560059 131.073029 12267.790039 132.044083 5560.890137 132.080688 99285.398438 132.089096 2074.0 140.030472 13559.610352 142.064651 8719.360352 144.080963 4277.490234 146.095947 6086.939941 148.111649 2789.580078 150.127426 3968.959961 150.803589 1889.119995 158.040497 2544.409912 158.095139 1873.390015 159.068176 2894.080078 160.07547 200287.046875 160.089203 4605.52002 160.111237 14240.950195 161.106873 2008.959961 173.084 4207.009766 174.090988 2564.399902 178.077438 10726.740234 179.085144 15935.610352 188.14325 54835.21875 196.111938 37033.160156 216.082184 5039.930176 216.094574 14261.419922 216.103653 8100.660156 216.137985 1950908.75 216.172562 12049.099609 216.181381 13385.429688 216.193237 4160.25 216.205383 2907.560059 220.618774 2049.939941 276.158966 75480.78125 279.494385 2088.790039 335.134796 83656.28125 335.230896 36292.789062 END IONS BEGIN IONS TITLE=CCMSLIB00017390506 PEPMASS=329.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-carnitine_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCc1ccc(F)c(F)c1)C[N+](C)(C)C INCHI=InChI=1S/C16H22F2N2O3/c1-11(21)23-13(10-20(2,3)4)8-16(22)19-9-12-5-6-14(17)15(18)7-12/h5-7,13H,8-10H2,1-4H3/p+1/t13-/m1/s1 INCHIAUX=JUABVEPCHJENEE-CYBMUJFWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390506 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390506 SCANS=34720 50.782848 3749.090088 52.517448 8962.660156 58.06591 10684.610352 60.079021 4740.600098 60.081669 72987.757812 70.798882 4826.439941 86.097008 6310.939941 92.547691 4953.220215 92.552879 10359.379883 114.091583 7637.72998 125.040321 4359.970215 127.035378 2151624.25 127.054764 14955.209961 129.101562 7073.399902 143.117737 5942.799805 149.106796 10037.19043 160.04216 23338.130859 174.607285 43038.511719 175.108459 10370.379883 196.112579 5966.27002 201.205978 6106.680176 206.097351 9927.5 210.030807 25243.509766 210.038773 16973.650391 210.072174 3315626.75 210.105118 20218.740234 210.11348 24792.179688 218.606247 17783.779297 270.062653 10849.799805 270.093048 171497.6875 290.125793 7601.97998 299.130371 24865.460938 299.632965 26800.119141 329.127106 6521.0 329.165955 139627.359375 329.228943 8765.339844 END IONS BEGIN IONS TITLE=CCMSLIB00017390507 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_2-tert-butylphenylamine (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccccc1C(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H30N2O3/c1-14(22)24-15(13-21(5,6)7)12-18(23)20-17-11-9-8-10-16(17)19(2,3)4/h8-11,15H,12-13H2,1-7H3/p+1/t15-/m1/s1 INCHIAUX=ULPXDBOXVIPMQO-OAHLLOKOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390507 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390507 SCANS=34721 50.072472 1336.290039 50.901371 1383.359985 52.83176 1356.339966 54.03371 3029.540039 54.62011 1440.189941 57.070702 28866.009766 60.08165 9427.209961 63.294491 1502.23999 118.065262 11945.240234 129.10228 23755.330078 130.10556 8851.610352 132.080719 51064.769531 142.065109 4048.73999 148.111603 2926.340088 150.128113 2379.629883 160.061874 3677.080078 160.075409 109361.789062 160.08931 2375.72998 172.114182 2070.419922 184.751846 1886.73999 188.142853 10709.209961 201.115891 2956.070068 207.157211 2859.389893 211.915527 2338.090088 216.09491 10708.44043 216.103561 9511.580078 216.137955 1533310.75 216.172791 6769.149902 216.18161 10999.629883 226.435059 1901.26001 229.926208 14266.929688 252.941803 10192.099609 262.06073 1946.400024 274.925232 9184.049805 276.127838 2588.52002 276.159027 100990.453125 335.231628 69043.578125 END IONS BEGIN IONS TITLE=CCMSLIB00017390508 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_2-tert-butylphenylamine (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccccc1C(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H30N2O3/c1-14(22)24-15(13-21(5,6)7)12-18(23)20-17-11-9-8-10-16(17)19(2,3)4/h8-11,15H,12-13H2,1-7H3/p+1/t15-/m1/s1 INCHIAUX=ULPXDBOXVIPMQO-OAHLLOKOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390508 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390508 SCANS=34722 54.03355 3948.540039 54.049389 1484.439941 57.070721 20546.410156 58.06583 1772.119995 60.08165 11317.719727 61.89954 1514.589966 67.077492 1643.420044 70.662857 1714.050049 77.538147 1756.550049 84.081093 2788.97998 91.054497 9931.639648 92.050232 4732.220215 92.54982 12554.650391 96.165787 1536.02002 103.75312 2181.800049 104.049431 2395.22998 106.065948 2042.319946 115.054573 1994.449951 117.069733 4034.23999 118.065376 23024.130859 129.102173 24546.710938 130.065048 20262.25 130.105484 7390.560059 131.073029 12267.790039 132.044083 5560.890137 132.080688 99285.398438 132.089096 2074.0 140.030472 13559.610352 142.064651 8719.360352 144.080963 4277.490234 146.095947 6086.939941 148.111649 2789.580078 150.127426 3968.959961 150.803589 1889.119995 158.040497 2544.409912 158.095139 1873.390015 159.068176 2894.080078 160.07547 200287.046875 160.089203 4605.52002 160.111237 14240.950195 161.106873 2008.959961 173.084 4207.009766 174.090988 2564.399902 178.077438 10726.740234 179.085144 15935.610352 188.14325 54835.21875 196.111938 37033.160156 216.082184 5039.930176 216.094574 14261.419922 216.103653 8100.660156 216.137985 1950908.75 216.172562 12049.099609 216.181381 13385.429688 216.193237 4160.25 216.205383 2907.560059 220.618774 2049.939941 276.158966 75480.78125 279.494385 2088.790039 335.134796 83656.28125 335.230896 36292.789062 END IONS BEGIN IONS TITLE=CCMSLIB00017390509 PEPMASS=375.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)C[N+](C)(C)C INCHI=InChI=1S/C18H26F3N2O3/c1-13(24)26-16(12-23(3,4)5)10-17(25)22(2)11-14-6-8-15(9-7-14)18(19,20)21/h6-9,16H,10-12H2,1-5H3/q+1/t16-/m1/s1 INCHIAUX=JGNHDSRMSCQSIY-MRXNPFEDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390509 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390509 SCANS=34723 50.71331 1973.170044 53.03936 4199.959961 54.210079 2039.939941 54.4828 1700.5 60.295269 2263.830078 64.022247 11451.709961 66.405907 2058.22998 68.050217 4342.810059 69.588951 2105.600098 90.047592 2037.930054 92.552811 5819.330078 96.044762 81488.929688 109.044868 32851.53125 139.034714 3786.850098 140.043579 4262.319824 158.998734 3193.209961 159.014191 18013.099609 159.019623 16382.129883 159.041382 2488488.5 159.063034 14464.759766 159.068665 18387.820312 159.076691 5515.330078 159.092651 2530.47998 159.098618 2240.879883 165.050903 10690.299805 177.050568 6142.240234 179.066376 8052.080078 185.056946 66619.828125 188.067764 29730.410156 199.072296 8720.269531 200.06781 30011.359375 226.083969 3305.25 228.076294 3384.449951 228.098984 77339.898438 228.116318 1342.910034 254.113129 4175.410156 256.005768 6053.899902 256.021759 14416.129883 256.037537 35267.359375 256.050476 29515.330078 256.093781 5305193.0 256.138458 27774.240234 256.149811 35542.480469 256.199066 5634.100098 258.097809 3781.340088 316.114838 306167.0625 375.188721 37194.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390510 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_3-amino-1-propanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCCCO)C[N+](C)(C)C INCHI=InChI=1S/C12H24N2O4/c1-10(16)18-11(9-14(2,3)4)8-12(17)13-6-5-7-15/h11,15H,5-9H2,1-4H3/p+1/t11-/m1/s1 INCHIAUX=OKGIEIXWPKAKAL-LLVKDONJSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390510 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390510 SCANS=34724 55.78635 1484.339966 55.82061 1111.790039 58.06591 1542.079956 58.902908 1201.890015 60.19117 1010.580017 67.410477 1101.280029 73.460632 1191.069946 81.918053 1316.829956 84.044861 2321.0 88.561523 1224.579956 92.550659 5247.740234 101.017273 2750.219971 101.060051 93515.90625 101.065758 1675.109985 101.077522 1345.430054 102.091438 1843.52002 109.009071 1297.959961 114.055061 7136.779785 124.075546 4654.100098 142.086182 40216.210938 142.094833 891.630005 142.097504 1316.630005 160.096603 17590.080078 160.10936 2305.370117 166.413071 1345.699951 179.912155 1438.47998 184.097137 7072.5 202.107101 280780.1875 261.180634 38232.039062 END IONS BEGIN IONS TITLE=CCMSLIB00017390511 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_4-propylaniline (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-6-7-15-8-10-16(11-9-15)19-18(22)12-17(23-14(2)21)13-20(3,4)5/h8-11,17H,6-7,12-13H2,1-5H3/p+1/t17-/m1/s1 INCHIAUX=KORVWZZEPXOJML-QGZVFWFLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390511 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390511 SCANS=34725 58.066029 9235.070312 59.53323 1482.689941 60.081638 10533.589844 60.084 1925.0 84.081337 211472.296875 84.085777 2643.080078 92.050232 2108.77002 92.553009 6769.060059 98.096588 6129.27002 101.107697 9174.019531 118.065109 6088.339844 126.102249 2421.870117 129.102051 17497.800781 130.065231 11409.780273 130.840561 1740.51001 131.0728 8092.660156 132.044327 2415.959961 132.071136 2726.0 132.080658 43626.859375 134.096344 2075.340088 142.06546 3603.26001 146.09613 6638.879883 147.622971 1612.359985 159.067963 3029.189941 159.103958 1846.449951 160.061874 4312.149902 160.075439 86624.109375 160.089096 2413.320068 164.026611 3796.389893 165.033859 3030.389893 173.084015 2172.98999 174.127289 28581.089844 178.045441 2773.919922 178.987045 4256.160156 179.05336 9891.570312 191.984268 1871.430054 193.998352 2558.800049 196.111328 2646.550049 198.052353 36719.300781 199.060455 15372.200195 200.007065 2864.120117 202.082794 7165.330078 202.12233 899660.5 202.161148 4965.649902 204.25769 1651.5 205.997726 40865.640625 206.992859 2937.800049 214.022415 22968.089844 227.054642 7756.569824 234.028854 25379.960938 240.023849 1874.969971 242.017258 33354.78125 260.027893 58849.339844 262.02359 183999.453125 262.143494 39088.0 276.177246 2208.439941 276.232117 2205.01001 279.119598 2975.580078 280.121246 11202.540039 281.80603 2447.709961 310.502869 1719.339966 321.096893 709879.375 321.216034 20533.070312 END IONS BEGIN IONS TITLE=CCMSLIB00017390512 PEPMASS=335.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C[N+](C)(C)C INCHI=InChI=1S/C18H26N2O4/c1-12(21)24-14(11-20(2,3)4)10-17(23)19-18-15-8-6-5-7-13(15)9-16(18)22/h5-8,14,16,18,22H,9-11H2,1-4H3/p+1/t14-,16+,18-/m1/s1 INCHIAUX=YDPBKTXEUXDGOO-UWWQBHOKSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390512 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390512 SCANS=34726 58.065788 6091.819824 59.10257 1282.47998 81.664932 1495.060059 84.044861 1782.040039 84.08094 3850.709961 86.096718 5782.339844 92.552277 3119.860107 102.055222 20407.25 102.091553 1895.5 111.341507 1375.52002 115.054604 1768.390015 123.091797 11191.330078 129.102219 22110.550781 130.10582 8454.929688 133.064682 37215.96875 134.059418 1778.390015 142.06337 1912.630005 143.117767 35778.0 147.0914 2571.719971 148.074799 3778.399902 151.075378 2233.459961 153.054169 2677.570068 156.149429 2042.869995 164.056427 2484.449951 168.136337 1407.97998 170.117416 4120.790039 174.090775 11514.299805 175.075058 111797.90625 175.086655 2146.48999 175.122482 7051.919922 187.062363 13421.519531 191.103394 2742.070068 192.087311 8180.410156 194.104172 1624.469971 202.085709 35986.261719 206.154007 1757.23999 207.157181 3320.669922 216.101608 6494.660156 219.135071 7622.609863 222.918091 1449.52002 225.115662 2191.929932 234.089569 1788.030029 234.112091 27431.019531 244.097443 2310.399902 247.129547 4566.290039 247.165787 5571.839844 258.904297 1764.089966 275.161469 20538.25 276.040802 8515.110352 276.122375 162221.703125 276.171295 4720.540039 290.1297 4288.560059 290.172607 2915.949951 293.937683 2125.370117 302.915863 2944.560059 318.203125 8605.429688 334.94455 2075.129883 335.160156 1576.810059 335.19519 34844.929688 335.231415 5924.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390513 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_o-Anisidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-13(11-18(2,3)4)10-16(20)17-14-8-6-7-9-15(14)21-5/h6-9,13H,10-11H2,1-5H3/p+1/t13-/m1/s1 INCHIAUX=QMVUXSQLRRMWKI-CYBMUJFWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390513 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390513 SCANS=34727 53.039619 2572.780029 55.01873 2166.629883 55.859371 1874.52002 58.065971 8914.44043 60.081589 12383.660156 60.52581 1661.329956 66.328697 1424.97998 67.039642 2048.649902 70.065872 2819.070068 77.035698 1786.219971 77.03965 6685.459961 78.443497 1699.400024 79.054787 12741.959961 84.044693 12261.160156 84.081337 3327.560059 86.096992 6334.120117 88.970612 1760.790039 92.548737 5989.350098 92.554138 3657.590088 95.049477 8700.75 105.04496 2967.47998 107.034126 11764.75 107.037788 6854.97998 107.049393 1599429.875 107.06427 11643.910156 107.068764 3923.73999 107.081139 2189.290039 107.580223 1815.319946 108.057564 4511.540039 123.09185 28508.669922 124.0951 11800.780273 129.102081 31493.150391 130.10527 13173.240234 145.064743 2599.469971 149.106995 4409.290039 164.11795 2864.570068 173.057602 2023.280029 174.003571 4306.529785 179.603485 2779.820068 190.000015 2482.860107 190.019363 4214.910156 190.029785 4452.240234 190.049927 22750.210938 190.057846 14824.69043 190.085953 3193337.5 190.114609 19699.730469 190.121521 24720.699219 190.132446 7682.549805 190.16127 3119.149902 204.659271 2129.679932 250.106812 251864.390625 250.127853 3962.840088 255.021011 2014.97998 294.223724 2028.51001 309.179993 102696.84375 309.236633 2275.879883 309.250366 2060.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390514 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_o-Anisidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-13(11-18(2,3)4)10-16(20)17-14-8-6-7-9-15(14)21-5/h6-9,13H,10-11H2,1-5H3/p+1/t13-/m1/s1 INCHIAUX=QMVUXSQLRRMWKI-CYBMUJFWSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390514 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390514 SCANS=34728 53.03941 3582.459961 57.02697 3246.840088 60.081421 12427.30957 62.52581 8164.560059 78.047012 3596.919922 79.054863 6392.399902 84.044922 109790.882812 92.546898 3855.419922 92.552193 11455.519531 95.049187 6536.72998 95.512703 3607.080078 101.086403 4286.25 101.436119 3670.919922 102.05526 220526.21875 102.060501 4631.430176 102.091721 34497.019531 107.034157 16119.530273 107.037758 9372.509766 107.049393 2199467.75 107.064262 14790.5 107.068649 5668.600098 118.626648 3632.560059 121.064827 65283.941406 123.091721 9020.759766 129.102142 7855.200195 144.065399 46349.601562 149.034988 12455.679688 149.059555 1693992.75 190.072693 3395.830078 190.085861 174597.125 190.103241 7015.560059 207.090912 5131.180176 208.096512 67715.148438 208.392166 4203.52002 232.096725 34193.878906 250.05217 27373.470703 250.106857 3948219.0 250.160675 23691.919922 309.180145 451319.3125 309.218689 8881.830078 309.279907 5160.819824 END IONS BEGIN IONS TITLE=CCMSLIB00017390515 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_octylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34N2O3/c1-6-7-8-9-10-11-12-18-17(21)13-16(22-15(2)20)14-19(3,4)5/h16H,6-14H2,1-5H3/p+1/t16-/m1/s1 INCHIAUX=MUPKLUHGFLLOKM-MRXNPFEDSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390515 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390515 SCANS=34729 54.054852 6138.089844 56.050282 15890.070312 57.070702 30322.259766 60.081341 10883.019531 63.37175 5811.919922 67.509354 5632.660156 71.086243 34658.859375 74.372253 6355.77002 83.933861 6761.689941 84.044937 790378.5625 84.049217 8581.540039 84.050247 9250.070312 92.550003 22965.230469 98.059883 6785.129883 168.174576 56499.308594 196.109787 11758.370117 196.131851 48767.191406 196.140182 44978.101562 196.169342 8557840.0 196.207108 53016.660156 196.239426 10953.030273 213.110718 12385.620117 238.120651 7424.209961 240.235825 8329.330078 253.737213 7231.52002 256.162506 16164.169922 256.190155 668107.0 268.0961 10427.360352 269.099396 77348.90625 287.110199 16622.130859 315.159668 212082.203125 315.263702 211573.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390516 PEPMASS=286.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_2-aminothiazole (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1nccs1)C[N+](C)(C)C INCHI=InChI=1S/C12H19N3O3S/c1-9(16)18-10(8-15(2,3)4)7-11(17)14-12-13-5-6-19-12/h5-6,10H,7-8H2,1-4H3/p+1/t10-/m1/s1 INCHIAUX=AIYLVYWJDRFBFX-SNVBAGLBSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390516 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390516 SCANS=34730 80.341492 1161.540039 84.328232 1119.189941 86.05542 1768.920044 86.060593 31548.810547 92.550819 2844.320068 102.128021 2976.560059 104.070961 5820.459961 128.107071 31346.019531 141.538528 1409.719971 185.001938 6118.890137 218.154953 1428.550049 232.536545 1542.699951 261.647919 1418.670044 268.096497 1771.98999 276.33139 1290.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390517 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCc1cccc(O)c1)C[N+](C)(C)C INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-15(11-18(2,3)4)9-16(21)17-10-13-6-5-7-14(20)8-13/h5-8,15H,9-11H2,1-4H3,(H-,17,20,21)/p+1/t15-/m1/s1 INCHIAUX=NZCSPIBSYBIIRO-OAHLLOKOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390517 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390517 SCANS=34731 53.039619 2572.780029 55.01873 2166.629883 55.859371 1874.52002 58.065971 8914.44043 60.081589 12383.660156 60.52581 1661.329956 66.328697 1424.97998 67.039642 2048.649902 70.065872 2819.070068 77.035698 1786.219971 77.03965 6685.459961 78.443497 1699.400024 79.054787 12741.959961 84.044693 12261.160156 84.081337 3327.560059 86.096992 6334.120117 88.970612 1760.790039 92.548737 5989.350098 92.554138 3657.590088 95.049477 8700.75 105.04496 2967.47998 107.034126 11764.75 107.037788 6854.97998 107.049393 1599429.875 107.06427 11643.910156 107.068764 3923.73999 107.081139 2189.290039 107.580223 1815.319946 108.057564 4511.540039 123.09185 28508.669922 124.0951 11800.780273 129.102081 31493.150391 130.10527 13173.240234 145.064743 2599.469971 149.106995 4409.290039 164.11795 2864.570068 173.057602 2023.280029 174.003571 4306.529785 179.603485 2779.820068 190.000015 2482.860107 190.019363 4214.910156 190.029785 4452.240234 190.049927 22750.210938 190.057846 14824.69043 190.085953 3193337.5 190.114609 19699.730469 190.121521 24720.699219 190.132446 7682.549805 190.16127 3119.149902 204.659271 2129.679932 250.106812 251864.390625 250.127853 3962.840088 255.021011 2014.97998 294.223724 2028.51001 309.179993 102696.84375 309.236633 2275.879883 309.250366 2060.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390518 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCc1cccc(O)c1)C[N+](C)(C)C INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-15(11-18(2,3)4)9-16(21)17-10-13-6-5-7-14(20)8-13/h5-8,15H,9-11H2,1-4H3,(H-,17,20,21)/p+1/t15-/m1/s1 INCHIAUX=NZCSPIBSYBIIRO-OAHLLOKOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390518 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390518 SCANS=34732 53.03941 3582.459961 57.02697 3246.840088 60.081421 12427.30957 62.52581 8164.560059 78.047012 3596.919922 79.054863 6392.399902 84.044922 109790.882812 92.546898 3855.419922 92.552193 11455.519531 95.049187 6536.72998 95.512703 3607.080078 101.086403 4286.25 101.436119 3670.919922 102.05526 220526.21875 102.060501 4631.430176 102.091721 34497.019531 107.034157 16119.530273 107.037758 9372.509766 107.049393 2199467.75 107.064262 14790.5 107.068649 5668.600098 118.626648 3632.560059 121.064827 65283.941406 123.091721 9020.759766 129.102142 7855.200195 144.065399 46349.601562 149.034988 12455.679688 149.059555 1693992.75 190.072693 3395.830078 190.085861 174597.125 190.103241 7015.560059 207.090912 5131.180176 208.096512 67715.148438 208.392166 4203.52002 232.096725 34193.878906 250.05217 27373.470703 250.106857 3948219.0 250.160675 23691.919922 309.180145 451319.3125 309.218689 8881.830078 309.279907 5160.819824 END IONS BEGIN IONS TITLE=CCMSLIB00017390519 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCc1ccccc1O)C[N+](C)(C)C INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-14(11-18(2,3)4)9-16(21)17-10-13-7-5-6-8-15(13)20/h5-8,14H,9-11H2,1-4H3,(H-,17,20,21)/p+1/t14-/m1/s1 INCHIAUX=DACPGBIJORSBJT-CQSZACIVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390519 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390519 SCANS=34733 53.039619 2572.780029 55.01873 2166.629883 55.859371 1874.52002 58.065971 8914.44043 60.081589 12383.660156 60.52581 1661.329956 66.328697 1424.97998 67.039642 2048.649902 70.065872 2819.070068 77.035698 1786.219971 77.03965 6685.459961 78.443497 1699.400024 79.054787 12741.959961 84.044693 12261.160156 84.081337 3327.560059 86.096992 6334.120117 88.970612 1760.790039 92.548737 5989.350098 92.554138 3657.590088 95.049477 8700.75 105.04496 2967.47998 107.034126 11764.75 107.037788 6854.97998 107.049393 1599429.875 107.06427 11643.910156 107.068764 3923.73999 107.081139 2189.290039 107.580223 1815.319946 108.057564 4511.540039 123.09185 28508.669922 124.0951 11800.780273 129.102081 31493.150391 130.10527 13173.240234 145.064743 2599.469971 149.106995 4409.290039 164.11795 2864.570068 173.057602 2023.280029 174.003571 4306.529785 179.603485 2779.820068 190.000015 2482.860107 190.019363 4214.910156 190.029785 4452.240234 190.049927 22750.210938 190.057846 14824.69043 190.085953 3193337.5 190.114609 19699.730469 190.121521 24720.699219 190.132446 7682.549805 190.16127 3119.149902 204.659271 2129.679932 250.106812 251864.390625 250.127853 3962.840088 255.021011 2014.97998 294.223724 2028.51001 309.179993 102696.84375 309.236633 2275.879883 309.250366 2060.110107 END IONS BEGIN IONS TITLE=CCMSLIB00017390520 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NCc1ccccc1O)C[N+](C)(C)C INCHI=InChI=1S/C16H24N2O4/c1-12(19)22-14(11-18(2,3)4)9-16(21)17-10-13-7-5-6-8-15(13)20/h5-8,14H,9-11H2,1-4H3,(H-,17,20,21)/p+1/t14-/m1/s1 INCHIAUX=DACPGBIJORSBJT-CQSZACIVSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390520 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390520 SCANS=34734 53.03941 3582.459961 57.02697 3246.840088 60.081421 12427.30957 62.52581 8164.560059 78.047012 3596.919922 79.054863 6392.399902 84.044922 109790.882812 92.546898 3855.419922 92.552193 11455.519531 95.049187 6536.72998 95.512703 3607.080078 101.086403 4286.25 101.436119 3670.919922 102.05526 220526.21875 102.060501 4631.430176 102.091721 34497.019531 107.034157 16119.530273 107.037758 9372.509766 107.049393 2199467.75 107.064262 14790.5 107.068649 5668.600098 118.626648 3632.560059 121.064827 65283.941406 123.091721 9020.759766 129.102142 7855.200195 144.065399 46349.601562 149.034988 12455.679688 149.059555 1693992.75 190.072693 3395.830078 190.085861 174597.125 190.103241 7015.560059 207.090912 5131.180176 208.096512 67715.148438 208.392166 4203.52002 232.096725 34193.878906 250.05217 27373.470703 250.106857 3948219.0 250.160675 23691.919922 309.180145 451319.3125 309.218689 8881.830078 309.279907 5160.819824 END IONS BEGIN IONS TITLE=CCMSLIB00017390521 PEPMASS=333.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-carnitine_1,2,3,4-tetrahydro-1-naphthylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC1CCCc2ccccc21)C[N+](C)(C)C INCHI=InChI=1S/C19H28N2O3/c1-14(22)24-16(13-21(2,3)4)12-19(23)20-18-11-7-9-15-8-5-6-10-17(15)18/h5-6,8,10,16,18H,7,9,11-13H2,1-4H3/p+1/t16-,18?/m1/s1 INCHIAUX=JNKJVMGMZQBLGC-PYUWXLGESA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390521 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390521 SCANS=34735 56.050308 15269.780273 58.06583 2995.790039 60.081539 7273.709961 77.039574 2350.560059 84.025284 4464.279785 84.031487 6179.879883 84.034393 18769.859375 84.036537 14876.389648 84.044937 2759111.25 84.053223 14343.030273 84.055397 18861.880859 84.058456 7261.359863 84.06752 4777.569824 91.054649 110925.507812 92.547707 2637.629883 92.552933 3733.199951 103.054642 4423.100098 112.740967 1990.930054 115.054321 11454.709961 116.062263 21120.900391 116.069893 2705.129883 121.211243 2220.73999 129.069839 49585.960938 131.047363 4580.339844 131.064911 22827.490234 131.069656 17358.519531 131.085449 3141364.5 131.101852 16579.529297 131.105942 20704.859375 131.117386 2719.360107 131.129791 4604.810059 132.080688 2316.25 142.086227 4885.109863 144.04216 3890.800049 144.065323 687805.5 158.059525 5544.5 170.096542 4364.209961 198.091248 11163.389648 200.106903 2684.439941 214.122192 167029.4375 217.134232 2762.139893 224.872086 2034.349976 230.116653 18691.119141 240.242935 6751.790039 274.143127 374617.71875 282.666565 2323.76001 288.133118 3091.409912 310.565796 1956.800049 333.216461 191580.671875 END IONS BEGIN IONS TITLE=CCMSLIB00017390522 PEPMASS=243.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_Cyclopropylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC1CC1)C[N+](C)(C)C INCHI=InChI=1S/C12H22N2O3/c1-9(15)17-11(8-14(2,3)4)7-12(16)13-10-5-6-10/h10-11H,5-8H2,1-4H3/p+1/t11-/m1/s1 INCHIAUX=BOBLTXSKSMAOJR-LLVKDONJSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390522 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390522 SCANS=34736 56.050129 2263.360107 58.065971 98421.90625 58.06879 1458.569946 58.52739 1396.310059 59.071209 1424.849976 59.073769 14440.849609 60.081459 4061.600098 61.029339 1609.920044 67.018517 1778.359985 68.050011 1646.300049 72.04528 1223.469971 80.552116 1206.569946 84.04512 1648.02002 84.081223 2934.399902 86.096733 6853.02002 86.414612 1290.359985 88.112534 3327.419922 92.546707 1412.400024 92.5522 3195.929932 96.044792 25858.570312 96.081047 6028.47998 99.091904 4155.830078 101.053627 2262.550049 101.060059 42138.109375 114.091393 2211.97998 124.075706 106833.578125 129.102173 2070.310059 141.13855 12628.040039 142.086182 28464.390625 144.10199 3795.98999 156.101639 5243.439941 156.149734 8938.929688 183.148712 3753.419922 184.080902 1680.420044 184.096176 15689.740234 204.112717 1966.48999 243.169891 523747.3125 243.222336 3716.669922 243.252045 7712.529785 END IONS BEGIN IONS TITLE=CCMSLIB00017390523 PEPMASS=349.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_4-Pentylaniline (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O)cc1 INCHI=InChI=1S/C20H32N2O3/c1-6-7-8-9-17-10-12-18(13-11-17)21-20(24)14-19(25-16(2)23)15-22(3,4)5/h10-13,19H,6-9,14-15H2,1-5H3/p+1/t19-/m1/s1 INCHIAUX=BLYMSCVAINZNHE-LJQANCHMSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390523 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390523 SCANS=34737 57.537788 1780.949951 59.158058 1422.589966 60.08149 7680.189941 69.456253 1414.800049 71.086014 3288.48999 91.055031 2158.120117 92.049767 2958.909912 92.551231 3331.459961 93.3638 1404.699951 95.763023 1562.48999 106.065239 2103.76001 117.05751 1941.910034 118.065567 7800.689941 130.065048 14414.480469 131.072769 5232.160156 132.044495 3540.5 132.080704 58371.488281 142.064926 3376.350098 144.081009 2074.580078 146.09613 3089.219971 159.068649 1824.609985 160.062057 2666.419922 160.075531 118335.671875 160.08934 2466.149902 162.127899 2484.860107 164.919937 3408.909912 173.084106 3158.209961 174.127457 6852.669922 202.158707 33328.839844 211.782074 1592.25 230.052277 2137.709961 230.105408 8412.339844 230.116928 5638.870117 230.15358 1231169.25 230.20108 8111.209961 265.327515 1790.089966 290.174438 41118.960938 349.248322 25963.199219 END IONS BEGIN IONS TITLE=CCMSLIB00017390524 PEPMASS=283.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_5-Amino-1-methyl-1H-pyrazole (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccnn1C)C[N+](C)(C)C INCHI=InChI=1S/C13H22N4O3/c1-10(18)20-11(9-17(3,4)5)8-13(19)15-12-6-7-14-16(12)2/h6-7,11H,8-9H2,1-5H3/p+1/t11-/m1/s1 INCHIAUX=KPMJNZVFGXKMFI-LLVKDONJSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390524 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390524 SCANS=34738 66.692513 1021.76001 70.425537 1147.290039 70.973427 1125.420044 76.005157 1089.069946 76.954826 1062.089966 77.739304 1109.26001 79.986107 1253.780029 80.894783 1477.839966 85.491577 1263.680054 86.035423 122079.867188 87.354309 1379.48999 88.31086 1341.910034 92.550926 2960.580078 113.087952 1141.959961 128.045593 2295.379883 164.920395 2708.850098 176.643784 1572.130005 181.076996 1565.160034 189.970352 1232.5 241.165421 38897.539062 283.113281 2057.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017390526 PEPMASS=453.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_oleylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C27H52N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-27(31)23-26(32-25(2)30)24-29(3,4)5/h13-14,26H,6-12,15-24H2,1-5H3/p+1/b14-13-/t26-/m1/s1 INCHIAUX=SJBKQMUJKFFBTG-JKCKFMQZSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390526 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390526 SCANS=34740 50.378029 18895.279297 53.727329 13883.320312 55.055149 88672.882812 56.05035 79006.929688 57.070709 15169.360352 60.08157 31638.839844 60.2178 11648.769531 60.717091 12776.389648 67.054787 19643.300781 68.647713 13668.349609 68.896103 16556.130859 69.070763 103326.671875 69.073837 25363.130859 81.070251 18988.410156 83.08593 84571.609375 83.575958 17788.960938 84.044937 1672135.625 92.548233 27458.279297 92.553993 25650.720703 96.044769 37085.71875 97.101624 34355.710938 107.57486 15961.30957 120.408112 16626.140625 141.272888 15460.830078 255.704422 18929.939453 298.241425 16087.759766 302.618256 16250.160156 306.315399 54849.671875 334.22522 110942.8125 334.245178 69400.46875 334.309601 16446585.0 334.392853 109765.328125 335.313293 22002.910156 394.33078 779292.6875 394.383209 28598.410156 453.404205 300009.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017390527 PEPMASS=445.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_primaquine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O)c2ncccc2c1 INCHI=InChI=1S/C24H36N4O4/c1-17(27-22-14-20(31-6)13-19-10-8-12-26-24(19)22)9-7-11-25-23(30)15-21(32-18(2)29)16-28(3,4)5/h8,10,12-14,17,21,27H,7,9,11,15-16H2,1-6H3/p+1/t17?,21-/m1/s1 INCHIAUX=ZXWMSGCMMRTUOS-FBLFFUNLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390527 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390527 SCANS=34741 52.807579 1849.280029 53.03928 2101.0 56.050308 2833.050049 57.938339 2025.540039 60.786129 3273.439941 67.055023 3000.590088 67.635834 2415.139893 68.050323 2985.340088 69.03405 3589.22998 69.070557 50238.160156 74.108383 2651.919922 75.495628 2032.079956 79.054382 2099.610107 81.545151 2853.649902 84.039787 4051.219971 84.04493 82375.046875 84.081398 19202.390625 86.096916 5614.740234 92.551971 5363.390137 96.044769 95781.453125 96.051033 3346.780029 101.808777 2158.01001 109.065063 2616.449951 110.059891 3223.199951 111.710693 2522.909912 116.266869 2137.379883 123.080757 3523.179932 124.112083 98868.796875 132.067932 6673.97998 134.096375 14200.230469 135.27153 2188.689941 144.067932 7337.819824 145.075958 7136.339844 152.059586 3152.639893 152.081116 12039.830078 152.106781 1980099.75 152.12648 9809.080078 152.13237 13211.320312 160.063446 16570.640625 172.063126 4386.069824 174.055344 3743.899902 174.0784 75463.789062 175.086319 337899.59375 186.078568 10568.05957 187.086273 207779.03125 198.078735 2892.560059 201.101929 9220.570312 212.12767 3519.530029 213.101883 25523.380859 215.117538 3368.459961 227.117554 3608.439941 241.09697 56185.109375 241.132965 275445.1875 243.097366 10366.799805 243.148712 1396246.5 243.190063 6619.029785 243.200348 9949.709961 288.676239 2095.48999 308.176697 3265.929932 326.185516 773812.9375 386.207123 6383.049805 429.47226 2219.77002 445.18634 4300.600098 445.279388 23510.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390528 PEPMASS=521.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_4-tritylaniline (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C[N+](C)(C)C INCHI=InChI=1S/C34H36N2O3/c1-26(37)39-32(25-36(2,3)4)24-33(38)35-31-22-20-30(21-23-31)34(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-23,32H,24-25H2,1-4H3/p+1/t32-/m1/s1 INCHIAUX=OFTRLSMIKLBRTR-JGCGQSQUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390528 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390528 SCANS=34742 51.577381 1461.51001 51.866261 1412.890015 53.601341 1658.719971 57.070759 1741.72998 59.660992 1840.339966 60.333172 1530.420044 67.835907 1710.790039 76.682198 1838.630005 81.803467 1698.339966 89.819077 1694.670044 92.548576 5555.470215 92.554802 3568.76001 98.367981 1621.180054 110.616524 1750.430054 165.069626 42606.148438 170.730362 2199.5 215.085754 2052.01001 228.092377 5596.049805 231.710678 1776.609985 243.116638 19480.710938 321.186218 2047.369995 322.202942 1921.530029 402.12973 3430.600098 402.184204 110948.953125 503.862152 2341.050049 END IONS BEGIN IONS TITLE=CCMSLIB00017390529 PEPMASS=270.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_Cyclopropanecarboximidamide (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC(=N)C1CC1)C[N+](C)(C)C INCHI=InChI=1S/C13H23N3O3/c1-9(17)19-11(8-16(2,3)4)7-12(18)15-13(14)10-5-6-10/h10-11H,5-8H2,1-4H3,(H-,14,15,18)/p+1/t11-/m1/s1 INCHIAUX=HQYSGYDLFNPJGG-LLVKDONJSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390529 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390529 SCANS=34743 52.77668 1139.660034 58.065899 2123.080078 68.050041 2171.929932 71.061142 9583.019531 83.060753 4438.399902 84.044838 4236.470215 84.08149 7792.339844 85.028664 5493.200195 85.076492 1333.180054 86.096848 3304.040039 92.548927 2382.97998 92.553673 1480.900024 95.281128 1388.170044 96.044762 19594.730469 111.091766 8119.720215 112.075958 5757.799805 115.086838 1846.630005 127.049721 2242.219971 127.086739 2544.580078 128.093552 1220.189941 129.102356 3936.449951 139.086227 2724.379883 140.026337 1741.660034 140.070496 27384.660156 146.153412 2244.219971 147.157211 2812.919922 148.159409 2833.570068 155.081284 51558.699219 155.093918 2612.129883 167.080948 6857.049805 170.164856 33059.191406 171.148483 2273.360107 211.065536 4360.0 211.10733 431204.4375 270.181396 7789.399902 270.218262 4459.410156 END IONS BEGIN IONS TITLE=CCMSLIB00017390530 PEPMASS=353.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC1(c2ccc(Cl)cc2)CC1)C[N+](C)(C)C INCHI=InChI=1S/C18H25ClN2O3/c1-13(22)24-16(12-21(2,3)4)11-17(23)20-18(9-10-18)14-5-7-15(19)8-6-14/h5-8,16H,9-12H2,1-4H3/p+1/t16-/m1/s1 INCHIAUX=UOQKUGWFKWIEOO-MRXNPFEDSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390530 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390530 SCANS=34744 50.636459 1388.709961 52.632671 1393.640015 55.693291 1493.349976 58.06572 2523.889893 58.516338 1738.550049 59.07122 1533.51001 60.081341 6379.410156 65.139557 1322.52002 66.330299 1391.800049 72.486298 1479.0 73.65992 1688.47998 74.672668 1601.689941 76.324966 1564.0 80.948547 2150.76001 81.034058 29290.630859 82.029243 1675.319946 84.039787 2631.51001 84.044922 43093.339844 86.096809 1897.75 90.159882 1364.839966 91.05484 2611.939941 92.550629 10176.139648 92.912086 1475.150024 101.006233 1525.709961 107.408951 1508.77002 114.092247 2029.219971 115.054337 84214.9375 116.053871 2509.919922 116.062187 92813.726562 116.068527 1695.380005 116.07061 2531.280029 117.705994 1701.719971 123.091904 4105.649902 125.015404 21295.689453 128.061874 2963.110107 129.069885 4423.370117 129.101608 1964.280029 130.077606 2911.689941 131.085495 3502.340088 133.064651 8342.620117 139.030991 8516.44043 143.060059 7351.040039 149.015167 3233.560059 151.030746 207163.46875 151.040298 2947.919922 152.038269 4046.879883 153.070328 2300.76001 154.077667 3871.840088 156.080414 3144.76001 163.030716 2428.459961 164.026184 1941.319946 168.057938 2552.810059 170.095993 2697.300049 171.103775 4822.709961 175.031799 2015.829956 178.041382 7462.859863 180.079483 2811.919922 181.087891 11821.610352 189.045563 3524.030029 190.041351 18067.599609 191.049393 18404.519531 191.205933 2204.800049 198.092255 2829.27002 199.099396 1817.849976 204.056808 4266.040039 205.064606 2029.719971 206.072784 45282.761719 206.42775 1975.160034 216.056992 6103.609863 219.044174 4361.549805 234.018799 6008.910156 234.067566 1120222.0 234.116486 7254.180176 260.211609 3407.840088 294.088623 66694.210938 336.302673 1731.319946 353.161346 45648.929688 353.23819 2272.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390531 PEPMASS=399.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-carnitine_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC(c1ccccc1)C(O)c1ccccc1)C[N+](C)(C)C INCHI=InChI=1S/C23H30N2O4/c1-17(26)29-20(16-25(2,3)4)15-21(27)24-22(18-11-7-5-8-12-18)23(28)19-13-9-6-10-14-19/h5-14,20,22-23,28H,15-16H2,1-4H3/p+1/t20-,22?,23?/m1/s1 INCHIAUX=AXHHFXNCWOANOA-RDABAPPSSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390531 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390531 SCANS=34745 51.023781 6076.100098 60.08139 6583.990234 63.492229 6516.839844 70.031883 18989.109375 77.039703 11751.080078 84.044868 14326.339844 85.028931 20149.689453 91.05471 506059.4375 92.551628 12728.240234 95.049507 9688.919922 98.712341 6370.27002 102.055351 100155.007812 102.086349 8367.469727 102.091637 86262.75 103.05468 7100.140137 104.050072 17109.619141 105.033768 785396.5625 105.039574 9588.25 115.054176 16782.859375 117.07 49804.28125 118.065376 43756.269531 119.049431 80792.867188 120.884972 6776.819824 130.065018 10931.669922 131.085037 10496.889648 143.072891 25505.289062 145.06459 24982.970703 152.062363 11126.870117 155.06012 16340.150391 156.0802 19033.839844 159.081451 9676.530273 163.074844 15556.339844 165.069626 10332.910156 167.085114 32549.220703 177.069565 27213.939453 178.061081 18871.570312 178.077377 918896.5 179.08522 2810641.5 188.071182 11602.360352 191.085129 31036.939453 194.096512 32086.490234 195.080536 39914.070312 196.111877 430962.09375 197.09584 1760680.375 204.080475 316007.75 206.096146 20736.449219 207.101624 10067.669922 210.102829 9102.169922 217.101959 11083.69043 218.096115 60507.710938 219.103668 160881.15625 220.111511 130888.289062 220.369843 9338.429688 222.090927 361799.96875 232.111954 97919.132812 233.120483 38822.410156 234.12619 39820.929688 238.120377 11933.209961 239.106186 164158.109375 243.104156 13126.599609 244.111252 83773.742188 262.122162 376738.96875 269.319641 8264.709961 280.050537 24274.310547 280.068939 68019.601562 280.083405 56250.480469 280.132629 9247389.0 280.18396 45015.210938 280.196991 59228.0 287.14325 13603.879883 288.148743 35340.140625 289.132385 8619.860352 299.129425 16844.890625 300.107178 10127.480469 300.138885 14461.570312 313.144043 20292.160156 314.151703 36545.761719 315.159821 1161257.125 316.143707 949496.0 317.127441 187097.546875 340.120453 6970.939941 340.153473 556868.0 356.161957 21153.919922 357.13504 12180.429688 357.170197 846724.125 358.108429 14220.540039 358.154114 485884.9375 399.180969 2700685.5 399.227936 358028.59375 END IONS BEGIN IONS TITLE=CCMSLIB00017390532 PEPMASS=399.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-carnitine_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC(c1ccccc1)C(O)c1ccccc1)C[N+](C)(C)C INCHI=InChI=1S/C23H30N2O4/c1-17(26)29-20(16-25(2,3)4)15-21(27)24-22(18-11-7-5-8-12-18)23(28)19-13-9-6-10-14-19/h5-14,20,22-23,28H,15-16H2,1-4H3/p+1/t20-,22?,23?/m1/s1 INCHIAUX=AXHHFXNCWOANOA-RDABAPPSSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390532 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390532 SCANS=34746 54.421371 2257.709961 56.050362 6210.490234 60.08149 3893.639893 78.733147 2633.820068 84.044983 629259.625 91.054733 95979.273438 92.552208 6230.120117 95.049461 6985.439941 102.055344 35019.730469 103.058929 6991.5 105.026573 6932.569824 105.033829 183377.953125 105.044403 5009.209961 115.054993 2748.27002 117.069878 16176.400391 118.065247 2833.570068 119.049271 9664.769531 126.430878 2836.610107 128.143341 6723.180176 131.085159 3326.409912 139.577911 2834.879883 143.072464 6599.259766 144.065567 25391.910156 152.837097 2782.800049 156.08017 5768.560059 167.084473 5586.120117 178.07782 11767.450195 179.08522 43746.550781 180.088654 20790.970703 191.084457 5296.140137 196.111908 197041.28125 197.095993 133484.28125 197.115372 259246.109375 206.097107 6287.399902 218.096634 4745.470215 219.104065 23931.169922 220.109985 3863.52002 232.111954 8464.370117 233.119553 13901.30957 234.126923 43324.210938 238.122345 25460.609375 239.125687 47829.320312 242.112289 4825.359863 244.111298 5111.910156 262.122192 361158.34375 263.124481 6233.049805 276.566406 2862.5 279.150269 4506.529785 280.132629 499584.6875 281.136108 23596.009766 297.158966 24026.740234 298.162598 94064.476562 306.097229 5831.839844 322.162323 9522.389648 332.860931 3259.850098 339.170319 27970.289062 340.170837 131596.78125 354.100525 4733.649902 399.167297 7862.649902 399.230988 24447.130859 399.293152 3835.949951 END IONS BEGIN IONS TITLE=CCMSLIB00017390533 PEPMASS=413.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_1-aminopentadecane (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C24H48N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(28)20-23(29-22(2)27)21-26(3,4)5/h23H,6-21H2,1-5H3/p+1/t23-/m1/s1 INCHIAUX=LNOMVNJZCCZXGR-HSZRJFAPSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390533 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390533 SCANS=34747 56.05027 121767.851562 56.215801 35541.308594 57.070671 112103.859375 60.399429 45094.449219 71.086067 68468.226562 73.568909 128254.773438 84.044937 3399492.25 92.552879 134475.140625 136.273682 51758.878906 148.131439 39995.398438 158.684021 46735.898438 222.15683 47084.980469 266.283936 176549.296875 294.210724 181706.453125 294.278534 28402570.0 294.331696 111957.046875 294.3479 191238.75 349.184601 58335.980469 353.321014 69277.007812 354.296417 1273156.75 413.37323 626046.6875 432.542053 60487.449219 END IONS BEGIN IONS TITLE=CCMSLIB00017390534 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-carnitine_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks: 3)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)N[C@@H]1CCC[C@H]1O)C[N+](C)(C)C INCHI=InChI=1S/C14H26N2O4/c1-10(17)20-11(9-16(2,3)4)8-14(19)15-12-6-5-7-13(12)18/h11-13,18H,5-9H2,1-4H3/p+1/t11-,12-,13-/m1/s1 INCHIAUX=WTTFJKHOZICPHZ-JHJVBQTASA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390534 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390534 SCANS=34748 56.208889 2328.679932 57.02998 5405.169922 58.066002 17041.730469 59.06913 2489.649902 60.08152 6273.319824 60.509151 2151.629883 66.016281 2250.52002 67.054993 385204.5625 67.057854 4303.569824 70.402611 2662.209961 84.044891 16802.570312 84.081528 28689.699219 85.028954 17527.150391 85.065353 147987.40625 85.069397 2632.350098 85.083977 2577.840088 86.097069 9077.480469 91.270554 2809.929932 91.907852 2386.26001 92.55011 7640.220215 100.075996 3566.560059 102.04847 5499.430176 102.055313 146971.640625 102.091667 17445.089844 108.080887 4071.01001 110.060181 9894.349609 111.091476 6866.990234 112.095383 6219.990234 114.055153 7015.450195 122.096733 3712.370117 123.091751 4756.279785 127.05632 7223.02002 127.075378 1348834.625 129.102432 14895.969727 130.105789 6229.430176 150.09137 23101.230469 153.065613 6424.890137 154.069229 3166.98999 166.073151 7307.149902 167.081177 9464.94043 168.087448 13703.80957 168.101654 476923.3125 171.076172 4309.200195 176.715805 2881.209961 179.080673 4261.399902 181.097015 21598.390625 182.102509 8674.570312 183.07634 3236.360107 184.080933 2885.389893 194.104538 20189.810547 202.090164 3200.330078 210.112305 6228.120117 211.107239 30171.140625 212.111023 79073.46875 218.117538 2704.429932 224.6315 3448.26001 225.25296 3082.840088 226.155106 11307.919922 228.049149 3979.26001 228.075928 16975.710938 228.085205 14096.5 228.122711 2254180.5 228.160324 10428.870117 228.1698 16458.380859 239.162735 8042.910156 240.643738 18700.539062 241.117035 3829.709961 242.121307 14372.759766 254.148376 5048.259766 255.152496 57637.609375 287.196594 533659.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390535 PEPMASS=301.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_heptylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32N2O3/c1-6-7-8-9-10-11-17-16(20)12-15(21-14(2)19)13-18(3,4)5/h15H,6-13H2,1-5H3/p+1/t15-/m1/s1 INCHIAUX=DVSBJEBOGJTEPU-OAHLLOKOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390535 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390535 SCANS=34749 53.934441 6723.779785 56.050201 19125.839844 57.070629 57148.429688 58.301498 6499.200195 60.081581 10806.349609 68.026756 6743.180176 82.140442 8073.330078 84.044952 701353.6875 84.049347 7585.259766 84.050247 8438.55957 85.85643 6897.180176 88.319687 7220.209961 92.548576 16245.860352 95.68541 8229.25 98.059967 7241.069824 104.128922 7655.100098 137.276108 7934.290039 154.158554 55113.910156 171.84053 9850.910156 182.120056 67639.617188 182.128113 42375.230469 182.153717 8798354.0 182.187225 57128.988281 182.205734 12832.160156 182.217453 11333.120117 224.105682 14716.349609 242.148209 7980.509766 242.155701 10196.269531 242.174484 637539.5 242.60437 12326.570312 265.981781 10264.259766 272.140625 21769.740234 273.138275 15740.419922 301.144104 517865.40625 301.24765 204416.921875 301.675262 9519.429688 END IONS BEGIN IONS TITLE=CCMSLIB00017390536 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_pivalamide (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)NC(=O)C(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H26N2O4/c1-10(17)20-11(9-16(5,6)7)8-12(18)15-13(19)14(2,3)4/h11H,8-9H2,1-7H3/p+1/t11-/m1/s1 INCHIAUX=MHTIZSIZIZOCNE-LLVKDONJSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390536 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390536 SCANS=34750 56.208889 2328.679932 57.02998 5405.169922 58.066002 17041.730469 59.06913 2489.649902 60.08152 6273.319824 60.509151 2151.629883 66.016281 2250.52002 67.054993 385204.5625 67.057854 4303.569824 70.402611 2662.209961 84.044891 16802.570312 84.081528 28689.699219 85.028954 17527.150391 85.065353 147987.40625 85.069397 2632.350098 85.083977 2577.840088 86.097069 9077.480469 91.270554 2809.929932 91.907852 2386.26001 92.55011 7640.220215 100.075996 3566.560059 102.04847 5499.430176 102.055313 146971.640625 102.091667 17445.089844 108.080887 4071.01001 110.060181 9894.349609 111.091476 6866.990234 112.095383 6219.990234 114.055153 7015.450195 122.096733 3712.370117 123.091751 4756.279785 127.05632 7223.02002 127.075378 1348834.625 129.102432 14895.969727 130.105789 6229.430176 150.09137 23101.230469 153.065613 6424.890137 154.069229 3166.98999 166.073151 7307.149902 167.081177 9464.94043 168.087448 13703.80957 168.101654 476923.3125 171.076172 4309.200195 176.715805 2881.209961 179.080673 4261.399902 181.097015 21598.390625 182.102509 8674.570312 183.07634 3236.360107 184.080933 2885.389893 194.104538 20189.810547 202.090164 3200.330078 210.112305 6228.120117 211.107239 30171.140625 212.111023 79073.46875 218.117538 2704.429932 224.6315 3448.26001 225.25296 3082.840088 226.155106 11307.919922 228.049149 3979.26001 228.075928 16975.710938 228.085205 14096.5 228.122711 2254180.5 228.160324 10428.870117 228.1698 16458.380859 239.162735 8042.910156 240.643738 18700.539062 241.117035 3829.709961 242.121307 14372.759766 254.148376 5048.259766 255.152496 57637.609375 287.196594 533659.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390537 PEPMASS=503.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-carnitine_amino-PEGamine_2-Propynylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCNC(=O)NCCOCCOCCOCCOCCNC(=O)C[C@H](C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C23H42N4O8/c1-6-7-25-23(30)26-9-11-32-13-15-34-17-16-33-14-12-31-10-8-24-22(29)18-21(35-20(2)28)19-27(3,4)5/h1,21H,7-19H2,2-5H3,(H2-,24,25,26,29,30)/p+1/t21-/m1/s1 INCHIAUX=VXNXMPRTRWIKNC-OAQYLSRUSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390537 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390537 SCANS=34751 53.547241 1347.680054 55.44825 1539.069946 79.24099 1484.0 92.548927 4996.129883 104.210007 1942.829956 130.436111 1959.01001 168.893417 1738.02002 175.525681 2080.219971 203.384308 2381.98999 261.032227 1807.609985 263.147369 163990.96875 END IONS BEGIN IONS TITLE=CCMSLIB00017390538 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390538 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390538 SCANS=34752 57.03434 19840.019531 58.06324 3741.129883 58.066341 20557.669922 59.074051 10262.990234 60.075291 2312.659912 60.081619 414288.90625 60.08395 7647.350098 60.087761 2982.469971 61.029179 3018.47998 65.159714 1654.680054 84.960213 37276.429688 85.028976 391275.1875 92.55265 1726.619995 93.508324 1679.890015 102.091698 394846.5625 102.105888 2787.679932 102.970482 14430.19043 103.020889 2794.689941 103.025047 8535.740234 103.027832 5405.060059 103.039307 1260731.75 103.050613 8916.349609 103.053459 10160.110352 106.443863 1730.170044 116.97184 4309.47998 117.979584 4870.430176 120.980957 12294.75 121.049454 11103.549805 124.098793 1804.880005 142.13356 2327.530029 143.996658 5515.859863 154.134094 3616.280029 156.149475 2008.550049 162.006165 2130.830078 162.052048 5636.399902 162.058746 1967.209961 162.112289 4969017.0 162.123276 74714.703125 162.134109 38688.011719 162.140259 36815.628906 162.148666 13906.599609 162.156326 6658.470215 162.164658 6096.22998 170.16597 3770.219971 END IONS BEGIN IONS TITLE=CCMSLIB00017390539 PEPMASS=536.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26+,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-PJEYPETBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390539 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390539 SCANS=34753 59.599152 18682.740234 60.081619 29453.849609 60.20179 1630.810059 67.054932 2001.51001 69.313309 1814.630005 70.626099 2210.840088 81.070457 4474.47998 82.628113 1790.109985 83.0858 2409.300049 83.826248 1970.73999 85.028893 17602.380859 92.551117 14233.889648 93.070503 3327.360107 95.085716 8439.69043 102.055206 3049.600098 102.091789 27267.109375 103.039299 75845.90625 105.06385 1874.709961 105.070183 5868.419922 107.085747 5470.290039 109.101562 4838.799805 119.085663 5997.02002 121.101173 6463.990234 133.101303 8963.509766 135.116821 8808.44043 147.116867 10043.25 149.132843 5121.149902 159.116699 3030.77002 161.132553 5564.72998 162.112259 399476.75 163.1483 2264.070068 175.148178 5368.939941 189.163895 2928.22998 193.124771 3388.949951 195.138123 3657.080078 201.163315 3568.969971 215.179184 2990.070068 221.153748 2246.070068 229.15744 2712.060059 247.168777 5815.689941 261.187744 2668.699951 262.145996 2121.530029 270.225433 2240.580078 275.198853 2475.01001 321.260071 2058.790039 324.959045 2713.47998 357.278412 15461.089844 451.250549 2169.699951 536.393982 355983.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017390540 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26+,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-PJEYPETBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390540 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390540 SCANS=34754 50.707989 1702.050049 51.63522 1870.829956 51.689411 1658.569946 51.756378 1604.77002 54.10289 1919.089966 55.055069 4336.589844 56.24229 2166.090088 57.034241 3813.77002 59.595982 11289.879883 59.599289 77117.4375 60.07877 3618.51001 60.081619 55155.449219 62.157681 2308.280029 62.75985 2609.47998 67.054909 11545.870117 69.070419 3948.310059 73.417297 2149.360107 79.054893 13351.669922 81.070488 41444.378906 83.085983 11978.820312 84.081299 2811.179932 85.028961 317904.3125 85.065247 4750.799805 87.28067 2330.100098 91.054573 12839.240234 92.547058 8594.009766 92.553673 11974.419922 93.070389 38836.109375 95.085953 47438.289062 101.060097 10367.360352 103.039284 7372.359863 105.070168 35908.300781 107.085793 65605.773438 109.065331 3270.73999 109.101372 42314.550781 112.252457 2138.620117 114.221672 2319.129883 117.069977 4245.22998 119.085732 42363.519531 121.101257 58337.058594 123.081306 3275.469971 123.117119 12290.580078 129.079254 3263.840088 131.085419 11074.639648 133.101028 49732.660156 134.096802 4946.27002 135.116684 100781.859375 137.09584 4370.629883 143.085449 6502.52002 144.101776 40634.75 145.101135 27665.990234 147.116684 73190.523438 149.096375 3662.540039 149.132339 68747.023438 157.049362 75753.84375 157.101074 8125.359863 159.116577 51371.859375 161.132217 84228.867188 163.112 7986.060059 163.148117 29594.609375 169.101654 6507.779785 171.117004 7762.069824 171.450882 2341.560059 173.13237 17897.890625 175.11174 6394.680176 175.14798 44975.78125 177.126999 26583.779297 177.164413 6678.339844 183.117188 5180.759766 185.080734 5530.439941 185.132553 9743.400391 187.148087 21338.839844 189.127213 4162.319824 189.163681 14948.5 191.143265 3532.290039 195.137909 5060.620117 197.132904 6815.810059 199.148712 10074.339844 201.163071 32135.160156 203.143066 3348.689941 203.179382 5329.560059 205.160309 2650.409912 211.095886 3362.27002 211.147552 15774.269531 213.164017 9130.0 215.143692 2816.219971 215.179108 25245.960938 217.195297 9691.580078 225.162582 5507.810059 227.179199 2624.389893 229.159134 5668.310059 229.195709 8284.870117 239.178802 13288.929688 243.175018 3095.570068 243.210648 7858.350098 249.37326 2485.25 253.196716 2450.639893 257.19043 3398.959961 257.224701 2538.01001 265.143005 9459.400391 265.195984 3246.0 277.143433 11534.44043 279.159149 22310.529297 285.542206 2359.310059 291.158386 14669.589844 293.175537 5603.390137 305.174408 7516.009766 319.189056 5965.169922 321.257263 18702.740234 330.962341 2775.860107 331.190826 20548.869141 333.206604 7451.169922 339.266663 11604.299805 345.205841 12963.379883 347.218384 3509.560059 357.277161 3441.080078 359.221954 24129.509766 371.226013 2727.73999 373.239319 3158.350098 385.236633 4739.350098 399.250458 4498.140137 441.299011 88371.296875 441.358154 5129.310059 536.225708 11425.509766 536.258362 8340.650391 536.393799 1455616.5 536.529419 7231.649902 536.563538 10593.389648 END IONS BEGIN IONS TITLE=CCMSLIB00017390541 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=5-Aminovaleric acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCN INCHI=InChI=1S/C12H24N2O4/c1-14(2,3)9-10(8-11(15)16)18-12(17)6-4-5-7-13/h10H,4-9,13H2,1-3H3 INCHIAUX=CTGXSOGZYFMRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390541 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390541 SCANS=34755 55.055031 7386.299805 55.943569 1286.859985 59.04995 1728.040039 60.422241 1223.73999 62.90937 1111.319946 82.065842 24775.970703 83.049629 5628.970215 84.044983 3320.879883 85.029137 12636.820312 92.553253 4737.649902 100.076103 11667.030273 101.060158 34021.109375 102.055367 41271.960938 102.091881 2568.899902 103.039207 3314.909912 105.487457 1371.27002 111.759804 1286.48999 113.754593 1293.050049 138.091248 3929.669922 142.086548 1587.959961 166.07196 2895.439941 166.086243 57489.488281 166.097168 822.309998 166.273727 1750.930054 174.044342 1693.420044 184.096497 11929.580078 189.424805 1333.530029 202.068741 2397.590088 202.10733 465886.75 249.235123 1422.01001 261.118683 5868.02002 261.145111 2006.869995 261.150696 1703.72998 261.180817 58056.609375 284.457672 1719.410034 END IONS BEGIN IONS TITLE=CCMSLIB00017390542 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390542 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390542 SCANS=34756 57.034328 37559.679688 58.06633 46117.628906 58.414558 4949.930176 59.074032 27301.0 60.081581 853778.3125 60.08416 11175.269531 71.970016 5474.5 85.028923 796384.8125 87.714127 6689.25 92.548409 7110.02002 92.553162 7430.529785 102.09166 840896.75 103.039268 2737351.5 103.053207 18705.009766 105.173111 7533.319824 110.594643 7303.330078 111.455872 6599.399902 111.667236 5737.890137 121.049606 24813.060547 144.064987 10085.629883 162.05278 14322.709961 162.075912 33664.550781 162.083832 84910.359375 162.08963 54095.839844 162.112244 13104158.0 162.134003 85594.546875 162.140244 90168.328125 162.148529 28974.380859 162.164383 17011.060547 END IONS BEGIN IONS TITLE=CCMSLIB00017390543 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390543 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390543 SCANS=34757 50.55616 945.429993 56.584518 1054.25 56.942669 1007.570007 61.760941 978.650024 90.948143 1245.119995 91.054527 1337.780029 92.548553 1862.23999 93.05217 1170.380005 93.057747 20490.939453 96.051849 1119.689941 112.481773 963.26001 112.6968 1166.119995 113.963814 6064.189941 114.966118 3666.379883 118.967438 9580.459961 119.975113 1792.0 125.020927 118613.203125 127.967857 1520.130005 131.974319 5914.209961 132.976196 4193.950195 141.89505 1243.660034 141.958191 1352.160034 141.983368 15872.849609 142.990417 5001.569824 143.03157 2362.719971 154.989868 2424.47998 155.990677 1712.109985 156.081345 1289.609985 159.96904 1932.030029 160.971619 2284.340088 166.047256 4665.640137 184.076752 3768.070068 184.094162 51938.128906 184.111755 70011.4375 184.124832 1491.72998 184.145157 3820.370117 184.16861 1627.280029 END IONS BEGIN IONS TITLE=CCMSLIB00017390544 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hippuric acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C16H22N2O5/c1-18(2,3)11-13(9-14(19)20)23-15(21)10-17-16(22)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H-,17,19,20,22) INCHIAUX=GWHHQTKAYZEFAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390544 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390544 SCANS=34758 53.039028 24470.699219 60.08131 187077.8125 63.92223 19263.189453 66.795883 20821.419922 74.237549 20226.519531 77.039124 26707.890625 85.028633 56430.160156 90.572456 25365.330078 95.049347 79929.257812 97.551964 23860.939453 105.026314 47032.519531 105.033691 1959133.5 105.044144 34385.039062 123.87999 23067.109375 141.007019 24747.119141 144.102341 111773.273438 162.113754 58686.121094 171.179321 23865.369141 180.065948 55745.25 228.186142 25012.230469 264.08786 52763.75 264.309418 26376.689453 279.865875 23265.109375 323.160675 572812.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390545 PEPMASS=520.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Lithocholicacid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO5/c1-20(7-12-29(36)37-23(18-28(34)35)19-32(4,5)6)25-10-11-26-24-9-8-21-17-22(33)13-15-30(21,2)27(24)14-16-31(25,26)3/h20-27,33H,7-19H2,1-6H3/t20-,21-,22-,23?,24+,25-,26+,27+,30+,31-/m1/s1 INCHIAUX=GZIUBVCFDADEKV-NDZVSFKGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390545 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390545 SCANS=34759 55.054951 15767.629883 56.113819 8630.19043 57.034199 9472.19043 57.818909 31535.410156 57.82198 269649.0 58.99279 8931.80957 60.081589 139014.484375 67.054893 38910.949219 70.016869 9693.44043 70.381844 10280.910156 74.644333 8875.44043 79.05481 43260.761719 81.070396 137340.640625 83.086151 57600.988281 84.931213 9296.259766 85.023697 24617.189453 85.028961 931662.8125 85.033051 16545.439453 85.293983 9453.660156 91.054741 12135.209961 92.551964 64817.878906 93.070183 73416.03125 95.080254 15845.599609 95.085983 214578.546875 95.235947 10244.629883 97.670822 10505.709961 103.039009 21040.660156 105.070129 37325.101562 107.085823 134577.796875 109.06501 10100.349609 109.101463 195076.859375 119.085808 38569.070312 121.101334 173559.25 123.117104 67685.539062 130.097031 27329.050781 131.085678 24017.650391 133.101196 46492.121094 135.106186 14045.5 135.116653 268688.46875 137.132629 24224.529297 142.468323 10834.179688 144.101868 139401.359375 145.101013 40733.800781 147.116547 62080.988281 149.13237 255187.9375 157.037476 21110.689453 157.049454 242388.390625 159.117172 56394.859375 161.132706 53466.699219 163.147964 191342.25 173.132568 31400.349609 175.148102 29079.830078 177.127396 58485.03125 177.162842 66360.203125 185.133224 20250.960938 187.148346 31800.089844 189.163513 61766.300781 201.163773 29149.789062 203.179428 55156.109375 205.15892 11034.219727 211.097473 13822.990234 213.163879 39091.378906 215.17955 27431.339844 217.194397 38255.109375 227.178909 20474.75 241.194595 45986.46875 251.127045 19212.039062 265.143372 30374.400391 279.158539 61872.789062 291.159424 18055.449219 293.174683 20259.029297 294.352112 11222.330078 307.188202 18903.820312 319.189972 33682.121094 323.272675 84255.429688 333.205048 86112.296875 341.284149 22128.189453 347.221527 62184.269531 361.237366 33150.128906 387.250488 12548.490234 443.314728 296745.0625 520.398865 5052152.5 520.559631 33399.21875 END IONS BEGIN IONS TITLE=CCMSLIB00017390546 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390546 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390546 SCANS=34760 56.553471 3075.669922 57.034382 28565.359375 58.066399 35696.910156 59.074162 13495.410156 60.081612 548315.125 60.087971 3461.909912 61.02924 4324.779785 69.629822 2692.01001 84.960281 31359.339844 85.028961 485628.6875 92.550598 13706.879883 101.070869 4709.930176 102.091682 509742.8125 102.970581 6249.689941 103.004883 3303.439941 103.025047 11758.080078 103.028389 8532.160156 103.039307 1714148.75 103.05349 10786.379883 109.734337 2927.959961 110.926132 3455.429932 120.981293 3671.26001 121.049751 14032.459961 143.997238 4421.939941 144.102341 4580.720215 144.378906 3429.139893 145.097992 6061.689941 154.133621 8511.44043 162.059662 10197.709961 162.084061 43888.109375 162.112289 7703672.5 162.140854 54955.441406 162.156631 9908.0 162.172668 5462.390137 170.165985 4120.629883 END IONS BEGIN IONS TITLE=CCMSLIB00017390547 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390547 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390547 SCANS=34761 50.362461 8250.209961 57.03384 27592.199219 58.065369 13452.519531 58.9431 9917.990234 60.08123 401903.40625 60.084309 18609.529297 68.604134 10642.75 74.159058 10251.969727 84.959839 26909.570312 85.028511 178091.359375 102.0914 179363.90625 103.038986 524006.78125 105.033524 99236.171875 114.956673 18664.839844 116.971741 50395.339844 117.979584 36377.460938 124.066589 12011.80957 125.533691 12157.139648 133.974503 26652.939453 154.652374 10529.660156 162.112534 1304848.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390548 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390548 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390548 SCANS=34762 57.034229 930.25 58.029202 1009.780029 58.06601 4550.799805 59.923111 900.530029 60.078918 1485.130005 60.081631 21147.179688 62.563801 891.859985 70.501587 860.630005 70.958488 972.039978 79.84417 977.859985 84.959702 1451.209961 85.028931 21437.240234 86.096916 2215.129883 90.055496 1337.77002 91.054642 1131.790039 92.550858 2262.340088 98.023979 2335.209961 98.06044 1655.219971 102.091667 23740.869141 103.039299 74923.53125 103.046356 2928.909912 103.053978 1479.869995 116.070702 3862.050049 117.074417 2144.639893 123.091782 9431.929688 126.054916 14775.929688 126.589058 1797.420044 129.102127 11025.929688 130.57338 1307.969971 137.059692 7260.410156 139.578506 3728.72998 144.065475 3916.290039 149.107086 7267.22998 150.054993 1581.25 156.065292 2873.629883 162.05452 6096.439941 162.112305 301369.15625 162.127243 2543.459961 162.622543 1242.849976 163.038376 1662.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017390550 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390550 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390550 SCANS=34764 52.756439 993.130005 53.375271 1017.710022 53.794231 942.76001 54.824261 1117.569946 57.034271 6215.680176 57.56292 1097.48999 58.065811 6062.810059 59.074162 1996.099976 60.081631 110371.6875 60.083961 1502.560059 60.084949 1784.51001 65.514008 1044.72998 73.040283 1241.869995 81.099136 1240.579956 84.960297 26165.349609 85.028992 104799.023438 87.18766 1215.560059 90.267181 1263.420044 92.548866 2858.389893 92.553917 1666.890015 101.071457 10164.629883 102.084702 2469.719971 102.091721 103588.0625 102.098648 3182.689941 102.970573 11286.019531 103.039337 321704.96875 104.234222 1400.280029 116.972221 3233.050049 117.980003 4596.569824 120.981071 8735.259766 121.049751 2912.350098 129.004105 1451.300049 130.973145 1203.319946 135.310059 1433.459961 138.991623 1929.420044 143.996887 6232.560059 145.097626 7656.77002 162.007645 2049.709961 162.083908 9193.879883 162.090561 6847.759766 162.112305 1320989.75 162.140533 7574.529785 END IONS BEGIN IONS TITLE=CCMSLIB00017390551 PEPMASS=534.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3a, 12k_Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-26,33H,7-18H2,1-6H3/t19-,20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=RURIMIWBCCMJMJ-MRRKMGLQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390551 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390551 SCANS=34765 55.05479 3064.47998 59.37521 19058.25 60.081581 9555.860352 61.994671 1670.890015 66.843338 1473.23999 67.054878 4687.459961 69.828651 1807.48999 79.054619 6576.47998 80.198402 1749.51001 81.070358 9442.740234 83.086113 3616.169922 84.081223 2188.540039 85.028961 44988.839844 86.096832 4101.040039 88.359047 2175.100098 91.054466 5421.450195 92.547997 7791.640137 92.554237 3920.030029 93.070267 12504.330078 93.07502 2005.699951 93.826263 2098.120117 95.085983 12782.570312 101.060066 3310.23999 105.070053 13530.530273 107.08567 17032.179688 109.101303 15144.580078 114.115479 5037.439941 114.617851 2012.359985 117.069923 2296.919922 117.107109 1721.660034 119.085716 15339.230469 121.101257 16225.570312 123.116661 4125.899902 125.09597 2061.149902 129.06926 2495.439941 129.102142 17496.769531 131.085297 13065.860352 133.101227 15559.94043 135.080505 3953.780029 135.116501 10917.830078 136.643814 4025.110107 143.084991 4351.279785 144.10199 15927.919922 145.101089 28644.279297 147.116943 23960.460938 149.132126 13974.910156 157.04921 7928.410156 157.100952 8183.799805 159.116455 15623.320312 161.131973 8392.709961 163.11145 2371.27002 163.14743 10294.830078 168.14917 3031.659912 169.15332 2728.159912 171.116501 8691.780273 173.132065 10557.410156 174.160828 3706.959961 175.111618 2491.48999 175.148026 4593.72998 183.116577 5512.290039 185.132675 8436.080078 187.147766 8148.060059 189.163239 4441.819824 197.131668 3986.209961 199.148087 19975.580078 201.164459 10680.030273 203.180634 2291.540039 209.132248 6972.649902 211.147293 4209.970215 213.163803 12158.410156 213.207123 4188.27002 215.179474 21591.310547 217.392715 2163.0 225.163727 4546.450195 227.142975 12151.55957 227.17952 7058.060059 229.159119 3207.120117 229.192871 2431.48999 239.179321 3570.870117 241.158081 4567.700195 241.195847 3511.75 243.174652 2705.320068 245.153152 8077.779785 255.173706 4512.290039 259.169861 3140.100098 274.112946 2307.26001 295.242676 3058.649902 306.274963 2955.26001 306.774719 2709.379883 309.256989 29955.75 315.281433 3795.780029 315.781647 3400.120117 319.242157 10601.280273 324.286255 7461.990234 327.266083 2884.379883 337.250946 20278.259766 355.26236 31794.75 400.319794 2496.580078 418.328033 4284.490234 439.283905 22883.609375 456.485321 2341.590088 457.295319 3611.639893 463.387695 6500.080078 487.771027 2227.620117 534.377441 358469.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390552 PEPMASS=534.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3a, 12k_Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-26,33H,7-18H2,1-6H3/t19-,20-,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=RURIMIWBCCMJMJ-MRRKMGLQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390552 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390552 SCANS=34766 58.066021 8307.370117 59.074329 4019.090088 59.37521 86847.726562 60.081581 139343.796875 63.59185 3978.25 65.03376 4425.660156 67.054817 8599.889648 73.138344 3958.110107 79.054672 5447.450195 81.070328 21407.619141 82.408669 4706.399902 85.024208 7486.850098 85.028938 99296.351562 86.097168 7546.299805 92.550171 10227.5 93.070221 20390.740234 95.085953 20071.560547 102.085243 10086.679688 102.091599 118335.101562 103.039268 355852.8125 105.070107 14758.980469 107.085518 21476.539062 109.10141 14999.549805 117.06958 5475.189941 119.085663 14906.839844 121.049629 5064.009766 121.06414 7025.069824 121.101173 17174.539062 123.080406 13165.540039 123.11657 6227.600098 125.096153 9740.69043 129.102203 94043.976562 131.085709 10540.650391 133.101013 19125.380859 135.080338 12000.120117 135.116608 10149.339844 143.08522 13586.219727 144.917938 5354.790039 145.100952 25921.679688 147.116211 26114.140625 149.095978 6297.419922 149.132385 16097.459961 152.544983 4943.490234 157.101273 14072.799805 159.116577 24301.589844 161.132217 11516.400391 162.08461 13467.269531 162.112198 2574986.75 163.111099 10295.200195 163.147888 17084.660156 171.117416 9712.360352 173.095428 6162.720215 173.131607 9880.860352 175.148239 6398.290039 185.096878 8314.990234 185.131927 10849.889648 187.148697 5114.089844 199.147995 21641.240234 201.162354 9778.570312 203.103912 4906.549805 209.131897 12659.360352 211.148193 6420.040039 213.163925 14141.450195 215.179413 8475.280273 227.142334 28648.25 237.161957 6187.240234 245.153854 10688.709961 255.172501 7130.600098 295.242706 6940.720215 309.225525 7117.839844 309.256195 28457.039062 319.242828 8348.990234 337.252472 24726.869141 355.262421 51705.378906 380.556366 5068.060059 415.627441 4759.379883 418.327972 7293.470215 463.390991 7328.540039 498.893036 17600.539062 534.377197 1563938.625 534.545227 10912.370117 END IONS BEGIN IONS TITLE=CCMSLIB00017390553 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390553 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390553 SCANS=34767 58.0233 949.440002 60.07885 1436.380005 60.081612 16020.009766 85.025253 1079.969971 85.029053 11817.839844 87.446838 1136.780029 92.552254 2044.910034 102.091743 12111.910156 103.03933 37940.25 109.354027 963.429993 146.893677 1109.469971 162.112289 197505.1875 162.127014 6035.620117 END IONS BEGIN IONS TITLE=CCMSLIB00017390554 PEPMASS=363.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Pantothenic acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C16H30N2O7/c1-16(2,10-19)14(23)15(24)17-7-6-13(22)25-11(8-12(20)21)9-18(3,4)5/h11,14,19,23H,6-10H2,1-5H3,(H-,17,20,21,24) INCHIAUX=WDISQGBXKKJZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390554 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390554 SCANS=34768 50.818279 1084.109985 57.550819 1400.48999 60.08157 9521.629883 69.48735 1291.0 85.029007 9973.320312 92.551163 5934.569824 98.024239 1553.599976 100.040337 1409.780029 102.091667 8694.450195 103.039268 27909.019531 116.033951 2965.98999 124.075844 3920.5 128.727921 1401.810059 141.567245 1447.310059 142.085876 4184.680176 157.049545 2116.050049 162.112244 242056.53125 162.122711 4155.950195 184.097382 4356.140137 202.1073 29335.289062 262.182465 1702.199951 363.211792 95982.726562 363.247986 1383.599976 END IONS BEGIN IONS TITLE=CCMSLIB00017390555 PEPMASS=363.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Pantothenic acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C16H30N2O7/c1-16(2,10-19)14(23)15(24)17-7-6-13(22)25-11(8-12(20)21)9-18(3,4)5/h11,14,19,23H,6-10H2,1-5H3,(H-,17,20,21,24) INCHIAUX=WDISQGBXKKJZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390555 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390555 SCANS=34769 50.866821 1235.420044 60.028339 1223.01001 60.08144 2295.780029 85.028954 54738.378906 92.546768 2582.070068 92.553009 5541.47998 94.453888 1624.930054 113.463623 1376.060059 116.034737 1813.650024 124.074669 1452.890015 142.133896 1967.150024 144.101608 5204.660156 145.049377 3515.790039 148.095978 1773.300049 153.600159 1559.97998 157.049393 30985.650391 162.112122 3332.939941 174.075607 4852.799805 202.107285 2803.090088 216.122833 3455.560059 249.848083 1528.930054 286.127625 7545.910156 304.139526 2615.540039 356.687561 2192.639893 363.211609 66814.59375 389.031158 1622.880005 END IONS BEGIN IONS TITLE=CCMSLIB00017390556 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390556 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390556 SCANS=34770 56.965641 41536.71875 57.034321 119229.140625 58.06641 142344.75 59.074059 57389.800781 60.0816 2372917.25 61.029308 13480.419922 71.952438 20263.25 82.707764 12707.900391 84.949867 22163.380859 84.960251 3559982.25 85.025002 35844.699219 85.028954 2004750.0 92.548721 27233.720703 92.553703 17616.539062 97.991829 46907.320312 102.091667 2197733.25 102.970573 643395.4375 103.010696 15864.759766 103.025124 44401.441406 103.039284 7243443.0 103.057533 15419.780273 116.001953 38834.390625 120.980927 162674.046875 121.049858 26439.640625 125.986282 225595.203125 132.009842 13064.169922 134.012466 43943.179688 143.984909 17792.490234 143.996658 412195.78125 154.133774 30079.980469 162.007431 132469.796875 162.05365 39339.859375 162.075775 70010.148438 162.084106 209234.578125 162.089752 155778.265625 162.112274 29727968.0 162.134033 162843.921875 162.14064 201023.8125 162.14859 77442.726562 162.156448 40317.769531 162.164108 25409.710938 162.174393 20773.25 170.164978 25227.380859 END IONS BEGIN IONS TITLE=CCMSLIB00017390557 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390557 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390557 SCANS=34771 53.058819 918.97998 57.034241 1253.73999 58.066219 1292.839966 58.417831 1075.439941 60.081612 25482.820312 67.614082 1037.880005 76.050293 940.469971 85.024277 1464.98999 85.028976 23646.449219 92.548737 1605.050049 102.091621 29230.539062 103.039299 83245.21875 121.049873 1756.050049 121.063187 1262.119995 138.992401 1446.859985 162.112289 391016.84375 162.122925 8061.100098 165.412933 1125.01001 END IONS BEGIN IONS TITLE=CCMSLIB00017390558 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=5-Phenylvaleric acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCc1ccccc1 INCHI=InChI=1S/C18H27NO4/c1-19(2,3)14-16(13-17(20)21)23-18(22)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3 INCHIAUX=ILCHFMZLLXZDEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390558 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390558 SCANS=34772 57.034302 4661.580078 58.066151 1852.079956 60.081612 33640.710938 84.081429 4513.75 85.018478 2745.379883 85.028992 524200.25 85.039391 3165.590088 91.054703 22779.390625 92.550362 3264.959961 107.0495 18902.519531 115.055313 1849.349976 115.345734 1450.719971 117.070023 51514.808594 117.078293 2852.419922 129.102188 23152.460938 133.101105 4092.959961 143.085327 3874.550049 144.101837 24455.25 149.060028 3660.959961 161.095917 95980.320312 174.160431 2076.040039 206.09787 2932.840088 206.117416 68881.117188 242.952179 1792.630005 251.175156 37368.738281 251.20108 1916.199951 263.12738 94726.132812 315.094727 1640.420044 322.200775 314375.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017390559 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=nor-Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-QLWKDAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390559 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390559 SCANS=34773 56.231171 1641.420044 57.67564 1774.26001 58.038792 5646.620117 58.04187 51755.140625 58.06583 4900.669922 60.08157 28024.669922 60.53022 1966.670044 67.054787 8872.80957 69.070572 3386.23999 71.049744 1873.390015 79.054741 9069.669922 81.070427 33062.160156 83.086014 4494.339844 84.081306 4110.660156 85.028954 113039.601562 85.034233 3605.47998 86.096863 4290.939941 91.05471 14515.570312 92.546799 5527.169922 92.553146 14979.389648 93.070374 35642.578125 95.085953 36440.339844 97.101334 2352.959961 103.039253 4131.339844 105.070213 42064.171875 107.079002 3526.120117 107.085747 52271.550781 107.991417 2153.159912 109.101433 23505.179688 113.059479 2548.280029 115.086861 3479.22998 117.070198 4710.359863 119.085663 34141.589844 121.092148 2808.649902 121.101242 176602.84375 123.079964 3007.199951 123.091049 2501.389893 123.116821 5264.790039 129.077942 2777.360107 129.093063 4077.620117 129.102142 39773.0 130.105453 9964.75 130.59169 4848.970215 131.033752 3323.439941 131.085495 10928.230469 133.10112 52025.609375 135.116745 52021.328125 143.085159 5120.620117 144.10199 24777.990234 145.100952 21317.859375 147.116547 46588.679688 149.096176 2953.830078 149.132309 45675.691406 157.100937 8914.389648 159.116638 26543.080078 161.095734 2658.570068 161.132233 67976.59375 162.112335 20439.119141 163.111588 14519.009766 163.147842 19076.019531 169.101135 4431.740234 171.064255 11023.990234 171.116394 7916.209961 172.122101 2393.929932 173.132233 25539.330078 174.160446 2725.290039 175.111404 2494.139893 175.147919 60972.128906 175.162827 3532.429932 177.127625 2888.149902 177.16333 2896.909912 183.116165 4467.470215 185.132416 7009.060059 187.147888 17384.599609 189.1633 13909.320312 195.113968 3012.75 197.131973 6279.319824 199.148315 13074.669922 201.163406 44017.691406 203.143753 3219.219971 209.132507 2807.879883 211.147476 3203.939941 213.162979 9785.030273 215.179321 14311.80957 225.163635 8728.259766 227.178299 4914.060059 229.195129 3113.22998 231.173676 3480.47998 232.176605 2989.050049 239.178391 3462.449951 241.194092 3732.560059 243.174332 3478.780029 246.261597 2385.25 251.127472 8421.889648 251.17952 3387.22998 263.125977 2297.5 265.143005 18139.359375 265.194885 4301.509766 266.198151 2571.5 277.143494 9112.219727 281.225555 10184.179688 283.241425 37784.441406 291.157257 3892.370117 305.176239 2504.570068 307.241119 16959.900391 317.174316 10778.950195 319.191132 4555.620117 319.915741 2752.820068 325.2164 3461.939941 325.251801 7048.540039 326.21933 10594.089844 331.190125 4177.209961 345.204803 17115.570312 354.213531 9415.740234 359.221252 4122.740234 365.019928 2835.899902 371.218567 10653.80957 372.223541 12194.639648 385.240601 2598.800049 389.232544 14399.160156 390.234497 48945.789062 393.318451 5437.879883 394.321838 6552.47998 405.317596 4623.959961 406.322937 5925.959961 427.283173 68019.671875 451.378204 7832.240234 468.685089 2665.47998 477.357269 7466.180176 494.053955 2809.149902 522.377625 950767.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390560 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=nor-Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-QLWKDAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390560 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390560 SCANS=34774 50.153069 3534.370117 53.039669 2395.350098 54.64394 1710.300049 55.055019 5759.600098 57.034149 1960.26001 58.03878 7184.509766 58.041851 75129.367188 58.045952 2477.110107 58.065849 4580.600098 60.078789 3651.139893 60.081589 44972.53125 65.820343 2228.350098 66.488907 2679.290039 67.054977 15957.429688 69.070663 3773.860107 79.054863 18837.949219 79.70472 2318.909912 81.06601 2670.689941 81.070473 44132.851562 83.086143 14992.629883 84.081169 7427.990234 84.116928 2139.340088 85.028954 246867.9375 85.03331 3411.149902 86.096733 10190.679688 89.957603 2418.159912 91.054771 18024.320312 91.705849 2335.100098 92.548233 12485.259766 92.554512 4104.709961 93.070343 50857.960938 95.080238 3943.98999 95.085968 59744.140625 97.101143 4209.879883 97.874481 2264.52002 98.901947 2280.25 103.039268 4115.810059 103.122917 4175.319824 105.070091 54342.929688 107.085808 85456.867188 107.093086 3117.830078 109.065163 3179.75 109.101479 54735.320312 113.367577 2196.659912 117.069931 9758.69043 119.08564 71072.289062 121.064552 2788.47998 121.101257 177411.09375 121.107567 2838.969971 121.110283 6104.080078 122.81691 2728.48999 123.080299 3191.899902 123.091171 2963.51001 123.116783 13849.459961 129.102142 60412.191406 130.105591 15096.75 130.592209 5489.970215 131.033615 3125.330078 131.085312 25482.679688 133.091263 4944.890137 133.101059 84162.96875 135.116776 84798.3125 135.125488 1792.410034 137.131897 3719.26001 143.085083 7244.430176 144.091599 4344.620117 144.101898 41584.679688 145.049545 2785.040039 145.101044 41066.25 147.116623 89561.421875 147.128418 3758.75 149.095642 5995.870117 149.13237 77091.40625 151.111282 2795.110107 155.085022 3060.419922 156.150543 2846.48999 157.100922 17090.869141 159.11676 50925.238281 160.120407 3461.530029 161.095734 6503.640137 161.118744 5727.77002 161.132217 108218.21875 161.142593 1853.680054 163.111465 16487.089844 163.147797 42173.980469 165.127533 3059.199951 169.100967 7603.810059 171.064743 21654.949219 171.116409 16450.5 173.132385 57560.5 174.159729 21371.929688 175.112793 4646.939941 175.147964 71909.671875 175.162827 9426.44043 176.164963 2789.01001 177.126953 5102.529785 177.163635 8765.900391 183.116684 6924.330078 185.132294 14236.099609 187.147903 35097.871094 189.126892 4395.410156 189.163513 17356.830078 195.114594 2939.360107 197.132568 10986.589844 199.1483 25759.130859 201.163605 78445.382812 203.141907 4052.409912 203.179642 3553.060059 211.147934 7750.350098 213.163788 12630.219727 215.142593 10155.120117 215.179352 21732.279297 217.157303 4184.419922 225.163269 15928.240234 227.178894 11066.299805 229.158585 5726.509766 229.19342 4375.540039 239.177368 3373.939941 241.193924 7188.02002 243.173523 6600.470215 251.127823 15514.830078 251.178696 7248.77002 255.21109 3432.780029 263.127625 15028.709961 265.143188 15134.639648 277.142975 15825.44043 279.161102 3531.360107 281.225891 20745.439453 283.209961 4545.149902 283.241516 72827.703125 284.244995 5875.370117 285.248871 2847.620117 291.158356 6526.580078 297.256439 7266.72998 305.175049 6639.22998 307.24118 24495.830078 316.792786 2772.689941 317.174835 31492.339844 319.190338 3981.850098 325.253082 16131.589844 331.189362 13152.209961 343.262878 7425.009766 345.205444 19411.539062 359.21933 4980.339844 371.220123 8022.419922 385.234619 2627.370117 404.31543 6631.870117 405.318451 24757.380859 406.322021 68005.09375 427.28363 129273.25 449.370605 3905.340088 450.375 20639.910156 451.379913 74150.007812 463.303955 3136.98999 522.377197 1324094.125 522.538757 7836.709961 524.954468 2930.919922 543.245789 3004.77002 END IONS BEGIN IONS TITLE=CCMSLIB00017390561 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=nor-Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-QLWKDAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390561 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390561 SCANS=34775 58.03878 3187.040039 58.041882 33172.460938 58.06609 2732.75 60.078911 1954.949951 60.081631 35422.378906 67.055 2446.01001 72.045097 25907.189453 76.819092 2272.620117 78.996887 1821.599976 79.054626 3343.050049 81.070236 9051.25 83.085953 3923.590088 85.028923 20178.919922 91.054451 2900.97998 92.548782 21950.880859 92.555077 5437.959961 93.070389 13347.570312 95.085999 15338.629883 98.060364 3847.100098 102.091682 29293.970703 103.039307 82854.023438 103.046249 3601.030029 105.07003 10657.75 107.085831 22785.259766 109.101463 9692.389648 114.446541 1838.189941 116.070831 120047.757812 119.085289 13982.389648 121.101379 37123.988281 121.965981 4650.149902 123.116631 3028.98999 126.055023 41146.078125 129.10202 20852.230469 130.105698 6343.220215 131.085144 5276.990234 133.101242 18157.0 135.116425 16611.800781 139.022812 2146.840088 143.08551 3060.050049 144.053894 4172.160156 144.065445 108551.0625 145.101013 12416.009766 146.45314 2442.330078 147.116333 18820.119141 149.096237 2651.929932 149.132477 21418.089844 155.08551 5137.399902 157.100906 6430.790039 159.116684 8600.179688 161.132233 21578.630859 162.076019 120891.90625 162.089691 5656.009766 162.112274 643264.9375 163.111649 5171.279785 163.147995 9155.290039 167.106735 4257.439941 169.100372 4316.080078 171.116791 5753.939941 173.132629 12232.769531 175.147751 17694.439453 177.126602 1953.449951 177.164337 2533.620117 179.106766 4354.149902 181.122818 6528.830078 183.116821 4426.609863 185.132248 3014.889893 187.14859 9843.490234 189.164413 6721.490234 193.122162 4145.850098 197.132812 6306.120117 199.147903 8647.709961 201.1633 13721.650391 207.137955 5043.589844 211.148499 3662.120117 212.511169 2198.129883 213.163712 4668.290039 215.142548 4593.970215 215.179382 5807.22998 224.703064 2295.840088 225.163147 7999.209961 228.009613 2577.560059 229.157455 2321.209961 233.153473 4017.889893 235.169785 2941.870117 237.163834 2293.22998 243.174057 4551.740234 247.16954 3616.820068 251.179916 4125.549805 261.184937 6172.540039 265.193512 10828.360352 281.225922 3125.600098 282.112915 2504.600098 283.241913 9145.099609 307.241608 22752.140625 325.252197 18638.769531 343.262848 31565.169922 394.321198 4394.02002 406.32428 5871.52002 451.287628 3151.800049 522.377991 616929.75 526.651733 2815.840088 END IONS BEGIN IONS TITLE=CCMSLIB00017390564 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390564 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390564 SCANS=34778 60.078861 1658.189941 60.081589 20943.849609 71.237663 907.049988 77.034668 1032.51001 80.186043 1060.75 85.028893 15994.009766 87.298576 914.780029 92.551918 2613.870117 102.091637 18356.240234 103.039261 66785.773438 103.046173 2050.840088 104.105766 1297.180054 120.288277 1093.609985 138.992615 1668.25 142.356995 1286.22998 162.112228 302707.375 162.124069 6060.310059 END IONS BEGIN IONS TITLE=CCMSLIB00017390565 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390565 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390565 SCANS=34779 53.439049 886.130005 54.903931 770.869995 57.034248 2059.929932 58.065971 2679.790039 60.078899 1253.140015 60.081631 20405.490234 67.815422 1039.849976 71.061256 1287.150024 84.960129 3723.629883 85.028976 19627.150391 86.096687 1839.609985 92.547577 2612.25 92.553627 2334.929932 93.001831 1179.400024 95.762993 1241.219971 96.603188 1060.040039 102.091713 18136.060547 102.970528 3384.659912 103.039337 65121.28125 103.046341 2680.870117 111.091743 2765.899902 116.090263 2148.52002 117.048233 11102.019531 117.073822 1329.310059 117.092903 1995.319946 120.981056 1813.430054 131.108032 1192.170044 142.134003 1738.829956 142.403946 1206.030029 148.607971 2008.589966 155.956833 1208.920044 162.054504 2780.669922 162.112305 299471.28125 170.165009 3841.100098 END IONS BEGIN IONS TITLE=CCMSLIB00017390566 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390566 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390566 SCANS=34780 50.194641 1254.339966 54.058891 1411.73999 54.487511 1455.660034 57.034382 21572.070312 58.06329 2148.120117 58.06636 22023.769531 59.07415 8481.169922 60.081631 381464.90625 61.029331 2571.73999 72.747513 1525.140015 82.617249 1556.97998 83.088692 1618.660034 83.929848 1566.910034 84.960274 37568.511719 85.028976 365947.5625 92.547394 4054.300049 92.553658 4919.939941 102.091743 374391.28125 102.970497 17816.199219 103.012383 2526.030029 103.025368 6644.799805 103.039337 1236961.875 103.053833 8690.959961 104.702629 2007.939941 111.091873 3936.110107 116.972237 5298.450195 117.979782 4354.370117 120.981117 13655.570312 121.049889 10867.259766 134.059998 2777.27002 138.991516 2424.73999 143.996948 7281.959961 144.065445 1850.790039 154.133865 6554.240234 162.006088 3182.139893 162.059402 7407.140137 162.075882 12196.94043 162.084305 33187.28125 162.089844 29217.640625 162.112335 4971938.0 162.13443 21401.710938 162.140717 39918.410156 162.148468 10800.110352 162.156494 6728.919922 162.173523 4736.359863 170.16478 4515.709961 182.526672 1796.849976 END IONS BEGIN IONS TITLE=CCMSLIB00017390567 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390567 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390567 SCANS=34781 54.15379 1063.949951 56.925301 1152.22998 57.034382 7011.439941 58.06638 7445.819824 59.074051 4026.22998 60.081619 146910.8125 60.088001 1734.790039 61.029148 1726.079956 74.410599 1374.420044 75.762947 1251.23999 85.028992 131241.765625 85.036537 2138.699951 92.549133 2531.889893 102.091728 146413.703125 103.025368 2901.100098 103.039337 454351.9375 104.487663 1420.670044 110.71579 1482.670044 118.645897 1259.660034 121.049797 6243.549805 144.065231 3818.189941 162.060211 2084.02002 162.076279 4516.259766 162.084488 15831.530273 162.089996 14854.179688 162.112335 1998320.875 162.134872 5095.120117 162.140869 13395.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390568 PEPMASS=262.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Succinic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O INCHI=InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16) INCHIAUX=HAEVNYBCYZZDFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390568 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390568 SCANS=34782 50.744701 8916.339844 55.018478 9924.030273 57.034031 35598.160156 58.065868 10790.44043 59.073448 13682.980469 60.07832 24157.210938 60.08131 365976.84375 73.028908 23336.119141 85.028641 2174353.0 101.023567 108207.242188 103.039146 149544.890625 116.134323 12211.5 119.033707 22309.289062 144.101959 77070.84375 179.86496 11469.780273 203.055603 101105.90625 262.128967 672907.125 262.156952 30217.009766 273.782166 12597.790039 275.906006 12309.55957 END IONS BEGIN IONS TITLE=CCMSLIB00017390569 PEPMASS=667.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Choly L-aspartic-acid_Carnitine (known isomers: 1; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)N[C@@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H58N2O10/c1-19(7-10-29(41)36-26(33(45)46)17-31(44)47-22(15-30(42)43)18-37(4,5)6)23-8-9-24-32-25(16-28(40)35(23,24)3)34(2)12-11-21(38)13-20(34)14-27(32)39/h19-28,32,38-40H,7-18H2,1-6H3,(H2-,36,41,42,43,45,46)/t19-,20+,21-,22?,23-,24+,25+,26+,27-,28+,32+,34+,35-/m1/s1 INCHIAUX=VVWVGIHXERTEKH-LHBDDHLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390569 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390569 SCANS=34783 58.934319 2568.939941 60.0816 32590.240234 63.943138 2775.370117 66.919731 2334.120117 67.054749 3367.51001 74.152786 7699.839844 74.157379 45443.609375 79.054947 3504.949951 81.070511 12290.639648 84.081383 7895.859863 85.029007 339437.8125 85.065437 2969.26001 86.139214 2303.550049 88.039841 10260.549805 91.054779 6940.319824 92.551697 29438.490234 93.07048 12812.19043 95.086113 12841.290039 99.008133 4475.589844 101.365227 2596.939941 103.039383 20893.220703 105.070152 18922.550781 107.086052 14817.379883 109.101707 7820.169922 115.407303 2364.860107 117.069977 4486.660156 119.085579 19028.810547 121.101227 8916.339844 123.09198 6648.149902 123.116814 3338.820068 129.070007 4653.049805 129.079163 5532.379883 129.102646 9182.280273 130.086563 6433.580078 131.085693 18147.380859 133.101028 18252.439453 134.044891 9732.769531 135.116852 5662.290039 137.095795 3824.639893 143.085541 17957.919922 144.092972 1687.680054 144.101883 72565.226562 144.112518 4767.22998 145.049744 15394.730469 145.101089 26098.630859 147.11702 15990.219727 149.095871 4545.060059 149.132751 3887.330078 155.085663 7308.200195 157.049637 6401.060059 157.101089 23205.589844 158.045456 4166.069824 159.116791 27472.349609 161.132675 4799.649902 162.112305 50493.148438 163.112045 5329.350098 166.850311 3616.939941 169.101257 11026.370117 171.116547 19031.019531 172.060608 5984.660156 173.133392 10107.120117 175.111633 6316.5 175.14801 5027.089844 177.12793 4639.700195 181.10141 3691.919922 183.116409 15134.179688 185.132492 20250.619141 187.149078 7579.680176 189.12851 6126.200195 195.116272 6261.5 196.124908 3506.570068 197.132828 10284.870117 199.148422 26524.900391 201.039261 54291.300781 201.164383 7440.169922 209.132263 32196.070312 211.14801 20188.650391 213.16423 21957.570312 218.065536 21321.679688 223.147598 6919.299805 225.164032 10368.719727 227.142609 24950.970703 227.178757 7070.379883 229.15979 7094.049805 237.164642 11506.490234 239.179153 9622.120117 241.158463 5453.939941 241.19455 5657.779785 243.143219 3178.939941 243.173386 6117.529785 251.179031 3225.620117 253.19426 5001.910156 255.17363 6015.089844 256.876678 3258.219971 260.112518 65551.226562 260.140045 3612.97998 263.178802 4390.339844 265.193787 3782.679932 277.139801 26575.609375 277.195953 4109.859863 279.211273 3861.449951 283.20694 3313.51001 293.227112 9065.120117 295.207581 3368.100098 295.241394 7594.370117 300.108124 8779.44043 309.259308 3590.290039 319.240936 32113.939453 336.241058 3495.810059 337.251709 37369.660156 389.011505 3450.060059 470.286469 3074.439941 554.311462 17957.589844 555.312439 3296.02002 667.415466 874159.0625 668.417175 13952.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390570 PEPMASS=667.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Choly L-aspartic-acid_Carnitine (known isomers: 1; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C35H58N2O10/c1-19(7-10-29(41)36-26(17-31(44)45)33(46)47-22(15-30(42)43)18-37(4,5)6)23-8-9-24-32-25(16-28(40)35(23,24)3)34(2)12-11-21(38)13-20(34)14-27(32)39/h19-28,32,38-40H,7-18H2,1-6H3,(H2-,36,41,42,43,44,45)/t19-,20+,21-,22?,23-,24+,25+,26+,27-,28+,32+,34+,35-/m1/s1 INCHIAUX=STIBNIUWTTUIAF-LHBDDHLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390570 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390570 SCANS=34784 58.934319 2568.939941 60.0816 32590.240234 63.943138 2775.370117 66.919731 2334.120117 67.054749 3367.51001 74.152786 7699.839844 74.157379 45443.609375 79.054947 3504.949951 81.070511 12290.639648 84.081383 7895.859863 85.029007 339437.8125 85.065437 2969.26001 86.139214 2303.550049 88.039841 10260.549805 91.054779 6940.319824 92.551697 29438.490234 93.07048 12812.19043 95.086113 12841.290039 99.008133 4475.589844 101.365227 2596.939941 103.039383 20893.220703 105.070152 18922.550781 107.086052 14817.379883 109.101707 7820.169922 115.407303 2364.860107 117.069977 4486.660156 119.085579 19028.810547 121.101227 8916.339844 123.09198 6648.149902 123.116814 3338.820068 129.070007 4653.049805 129.079163 5532.379883 129.102646 9182.280273 130.086563 6433.580078 131.085693 18147.380859 133.101028 18252.439453 134.044891 9732.769531 135.116852 5662.290039 137.095795 3824.639893 143.085541 17957.919922 144.092972 1687.680054 144.101883 72565.226562 144.112518 4767.22998 145.049744 15394.730469 145.101089 26098.630859 147.11702 15990.219727 149.095871 4545.060059 149.132751 3887.330078 155.085663 7308.200195 157.049637 6401.060059 157.101089 23205.589844 158.045456 4166.069824 159.116791 27472.349609 161.132675 4799.649902 162.112305 50493.148438 163.112045 5329.350098 166.850311 3616.939941 169.101257 11026.370117 171.116547 19031.019531 172.060608 5984.660156 173.133392 10107.120117 175.111633 6316.5 175.14801 5027.089844 177.12793 4639.700195 181.10141 3691.919922 183.116409 15134.179688 185.132492 20250.619141 187.149078 7579.680176 189.12851 6126.200195 195.116272 6261.5 196.124908 3506.570068 197.132828 10284.870117 199.148422 26524.900391 201.039261 54291.300781 201.164383 7440.169922 209.132263 32196.070312 211.14801 20188.650391 213.16423 21957.570312 218.065536 21321.679688 223.147598 6919.299805 225.164032 10368.719727 227.142609 24950.970703 227.178757 7070.379883 229.15979 7094.049805 237.164642 11506.490234 239.179153 9622.120117 241.158463 5453.939941 241.19455 5657.779785 243.143219 3178.939941 243.173386 6117.529785 251.179031 3225.620117 253.19426 5001.910156 255.17363 6015.089844 256.876678 3258.219971 260.112518 65551.226562 260.140045 3612.97998 263.178802 4390.339844 265.193787 3782.679932 277.139801 26575.609375 277.195953 4109.859863 279.211273 3861.449951 283.20694 3313.51001 293.227112 9065.120117 295.207581 3368.100098 295.241394 7594.370117 300.108124 8779.44043 309.259308 3590.290039 319.240936 32113.939453 336.241058 3495.810059 337.251709 37369.660156 389.011505 3450.060059 470.286469 3074.439941 554.311462 17957.589844 555.312439 3296.02002 667.415466 874159.0625 668.417175 13952.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390571 PEPMASS=357.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_mesaconic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-21(2)18(23)14-11-9-7-5-3-4-6-8-10-13-17(22)20-16-12-15-19(24)25/h3-16H2,1-2H3,(H,20,22)(H,24,25) INCHIAUX=AODGVEPBBCMAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390571 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390571 SCANS=34785 59.04985 9568.240234 62.569561 1696.109985 65.693848 1424.290039 69.070282 3201.870117 72.041222 1991.650024 72.045067 34039.171875 81.070221 1761.099976 83.086113 4154.100098 84.556503 1661.849976 86.055328 1923.219971 86.060608 56167.550781 86.096558 2002.410034 90.977119 15980.349609 92.55011 9570.740234 93.069817 2272.280029 95.085533 2125.679932 97.065041 1784.819946 100.076042 12283.0 101.060081 161748.90625 105.377251 1540.609985 107.085739 3243.780029 114.091454 11743.419922 118.086433 38104.878906 128.106689 8234.839844 129.102295 13135.150391 132.72963 1553.02002 135.116623 2409.129883 142.122574 4976.600098 143.118057 2065.189941 149.132202 3480.360107 154.086319 2633.98999 156.13829 3494.830078 159.116287 1578.02002 166.158585 2308.540039 167.142761 2012.140015 195.138657 2429.570068 212.20047 52752.191406 212.21788 1040.329956 220.934036 18189.589844 239.211014 4696.330078 240.195297 285692.46875 288.922516 3217.080078 298.200409 2699.629883 312.21698 9544.990234 325.248352 24585.880859 357.273956 143043.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017390572 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_pimelic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-15(2)12(17)8-6-10-14-11(16)7-4-3-5-9-13(18)19/h3-10H2,1-2H3,(H,14,16)(H,18,19) INCHIAUX=NIKGYJSARRRCOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390572 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390572 SCANS=34786 50.218029 2665.620117 55.05513 15593.790039 58.06596 6782.720215 58.821651 3160.909912 59.05003 33913.511719 69.034271 11999.400391 72.045128 271803.09375 72.048286 2887.159912 73.065529 13771.230469 78.988327 3754.02002 79.054611 6300.359863 82.065742 8451.69043 83.049767 37617.039062 84.044861 3819.199951 84.081612 9696.870117 86.060654 466430.875 86.064613 7595.490234 86.066139 8521.410156 86.097023 26465.830078 88.112663 5215.430176 92.547997 5380.470215 92.552673 4879.029785 100.07589 8441.589844 101.060143 386360.09375 101.065262 5114.290039 103.123192 17419.650391 107.085587 5492.759766 110.096817 21820.240234 111.044449 51494.351562 112.075996 35315.46875 112.112282 4511.180176 113.107338 32055.089844 114.083412 8513.070312 114.091629 351419.46875 114.099831 7371.0 115.075653 50445.730469 118.08651 52813.398438 122.096611 9779.620117 126.091293 7949.25 128.107086 1802678.5 128.126373 8624.719727 129.054535 13757.320312 129.102325 61624.5 130.105743 17383.580078 131.118057 10619.429688 140.070038 6472.459961 143.070084 35228.640625 150.091293 474937.1875 152.107025 103788.476562 152.119675 4722.819824 152.614578 3752.659912 154.086288 80189.09375 156.067322 8215.290039 156.101852 2124532.75 156.12825 15014.639648 156.136047 6101.609863 156.150009 9921.129883 161.080338 13133.419922 168.087234 4761.950195 168.101715 127703.179688 178.08609 674171.875 182.922363 4701.72998 186.111908 26681.509766 196.096756 406094.125 196.115891 5004.740234 196.134048 6417.0 200.112839 3391.610107 200.128082 130120.453125 214.212341 4923.740234 228.122849 645687.0625 228.155594 65357.890625 238.945801 4367.209961 241.154129 42044.121094 255.171097 5958.290039 259.494568 4287.740234 273.180634 434831.59375 273.224243 28594.820312 291.901611 5117.410156 END IONS BEGIN IONS TITLE=CCMSLIB00017390573 PEPMASS=357.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_mesaconic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-21(2)18(23)14-12-16-20-17(22)13-10-8-6-4-3-5-7-9-11-15-19(24)25/h3-16H2,1-2H3,(H,20,22)(H,24,25) INCHIAUX=ANJHJRWXJVGYGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390573 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390573 SCANS=34787 59.04985 9568.240234 62.569561 1696.109985 65.693848 1424.290039 69.070282 3201.870117 72.041222 1991.650024 72.045067 34039.171875 81.070221 1761.099976 83.086113 4154.100098 84.556503 1661.849976 86.055328 1923.219971 86.060608 56167.550781 86.096558 2002.410034 90.977119 15980.349609 92.55011 9570.740234 93.069817 2272.280029 95.085533 2125.679932 97.065041 1784.819946 100.076042 12283.0 101.060081 161748.90625 105.377251 1540.609985 107.085739 3243.780029 114.091454 11743.419922 118.086433 38104.878906 128.106689 8234.839844 129.102295 13135.150391 132.72963 1553.02002 135.116623 2409.129883 142.122574 4976.600098 143.118057 2065.189941 149.132202 3480.360107 154.086319 2633.98999 156.13829 3494.830078 159.116287 1578.02002 166.158585 2308.540039 167.142761 2012.140015 195.138657 2429.570068 212.20047 52752.191406 212.21788 1040.329956 220.934036 18189.589844 239.211014 4696.330078 240.195297 285692.46875 288.922516 3217.080078 298.200409 2699.629883 312.21698 9544.990234 325.248352 24585.880859 357.273956 143043.34375 END IONS BEGIN IONS TITLE=CCMSLIB00017390574 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-20(2)17(22)13-10-8-6-4-3-5-7-9-12-16(21)19-15-11-14-18(23)24/h3-15H2,1-2H3,(H,19,21)(H,23,24) INCHIAUX=NBXDSYMJQHOFEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390574 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390574 SCANS=34788 58.0658 2399.429932 59.049931 12243.370117 69.034012 2149.810059 69.070358 7103.100098 69.273514 1452.089966 69.722076 1392.369995 72.045113 52327.851562 79.054749 1594.209961 83.049591 1560.689941 84.081337 1653.72998 86.055252 2763.580078 86.0606 77777.460938 86.096657 3856.899902 87.06369 2435.290039 92.547546 3426.610107 92.553291 3371.709961 93.070312 4446.540039 95.085617 2636.399902 96.56543 1842.109985 97.064819 2086.780029 100.076027 16357.69043 101.060066 198161.0625 107.085678 3801.689941 109.10067 1884.329956 111.116653 1612.380005 114.091583 21309.300781 118.086403 50304.148438 121.101288 3573.429932 128.106766 10210.05957 129.102203 33410.25 130.105774 9403.360352 131.108429 2013.650024 135.116821 14095.009766 142.12236 7633.0 145.101013 2022.089966 152.142899 2169.439941 153.127762 2510.300049 154.08577 8765.860352 155.089783 2800.610107 156.091583 1590.27002 156.137787 2487.100098 163.11145 2624.620117 181.121964 3145.01001 195.747421 1744.420044 198.184952 80000.171875 198.203506 3023.419922 199.143661 1622.839966 208.169724 3165.939941 218.952484 1591.089966 225.196167 7833.540039 226.13385 2177.830078 226.179718 423175.40625 245.695129 1623.709961 282.466064 1879.880005 284.182404 2306.939941 298.201569 13186.070312 311.232483 38227.289062 343.258423 188486.359375 357.291168 1551.719971 END IONS BEGIN IONS TITLE=CCMSLIB00017390575 PEPMASS=343.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-20(2)17(22)13-10-8-6-4-3-5-7-9-12-16(21)19-15-11-14-18(23)24/h3-15H2,1-2H3,(H,19,21)(H,23,24) INCHIAUX=NBXDSYMJQHOFEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390575 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390575 SCANS=34789 50.60294 1250.72998 51.884079 1337.930054 52.635509 1299.040039 58.065868 1879.660034 59.049919 11069.610352 60.037369 1449.469971 69.034149 3203.709961 72.044937 2766.580078 79.054649 2229.51001 81.070236 3177.449951 85.076317 2974.610107 86.060577 191796.546875 86.064949 2305.879883 86.066208 2853.610107 87.044769 1756.040039 87.059013 1848.75 87.063667 11608.959961 92.549454 2200.189941 93.070358 3689.060059 96.081139 2915.709961 97.065407 1829.199951 100.076073 14988.320312 101.060051 131591.765625 102.063377 5837.149902 107.085762 4198.430176 110.096321 2470.449951 112.075562 2128.139893 114.091438 2463.330078 118.078552 2443.48999 118.086403 28510.919922 119.089172 2071.120117 122.095757 1617.01001 129.102341 10409.299805 133.143936 1468.01001 135.116592 6216.310059 143.117722 1948.869995 152.143234 42344.980469 153.033859 1647.050049 153.102005 22287.150391 154.074677 1583.77002 154.086014 80062.96875 154.105698 3918.02002 155.089874 15320.179688 160.886017 1554.859985 171.112305 2938.98999 180.138031 1760.219971 185.127945 15123.469727 186.09523 2208.22998 186.097794 1179.079956 186.112228 55232.460938 186.129578 3117.300049 187.115463 8610.299805 196.924911 1612.030029 198.148544 40346.421875 198.184555 1830.73999 203.139221 3378.879883 220.413574 1624.199951 226.179749 108301.289062 239.137314 2299.540039 240.195236 6010.310059 267.214996 3345.570068 270.180298 4914.890137 271.163849 12178.889648 272.168335 3732.02002 284.183838 1987.579956 298.200409 5862.660156 311.23175 7932.430176 325.248505 3988.72998 336.044403 1596.959961 343.257721 36941.128906 356.215332 8097.390137 357.219482 3115.77002 END IONS BEGIN IONS TITLE=CCMSLIB00017390576 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_sebacic-acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-18(2)15(20)11-9-13-17-14(19)10-7-5-3-4-6-8-12-16(21)22/h3-13H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=POKLTUUURGZYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390576 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390576 SCANS=34790 54.13546 1209.369995 55.05468 1707.569946 58.065479 5071.790039 59.04998 7794.709961 69.070473 2330.860107 72.04512 39669.371094 79.054489 3992.580078 81.070129 2899.320068 84.081146 1889.150024 86.060631 69408.03125 86.065598 2548.75 86.09713 7561.560059 86.101189 1425.47998 87.043968 1785.719971 87.063431 4125.669922 87.06855 1566.810059 88.075363 1893.689941 92.5495 2932.709961 93.069962 3965.629883 97.101059 3264.419922 100.076012 10301.780273 101.060089 175928.0625 101.066368 4283.509766 101.069649 2707.73999 107.085838 25815.189453 114.084618 2134.469971 114.091637 26348.009766 115.086708 3207.909912 115.094276 2882.570068 118.086456 64398.75 125.088493 1939.119995 125.096184 28639.25 126.09182 2075.709961 129.102249 81710.023438 130.105652 19753.949219 131.107162 1664.780029 131.117584 2679.120117 135.070633 1992.089966 135.080276 25187.089844 135.116333 6996.200195 143.117722 3900.129883 153.079102 3240.070068 153.090927 51082.859375 153.102142 3617.72998 153.126831 5316.169922 154.08609 14472.209961 155.088699 2768.939941 164.625046 1926.130005 166.158234 1905.550049 170.153748 72353.273438 171.101074 3828.02002 171.63208 2187.830078 177.078323 6508.810059 180.138229 10334.719727 184.119385 2030.459961 197.165131 6207.859863 198.148651 410970.9375 198.186325 2935.800049 199.143921 3476.090088 206.648987 2037.319946 207.151581 3785.25 212.164124 4877.879883 216.170456 3208.090088 231.15863 6912.299805 238.180649 2995.429932 270.170685 15300.379883 270.20636 82224.460938 283.201263 59781.839844 315.228149 259119.90625 315.264404 50308.640625 360.074066 1807.22998 421.0224 1866.709961 601.859314 1837.219971 611.340637 1807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390577 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_sebacic-acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-18(2)15(20)11-9-13-17-14(19)10-7-5-3-4-6-8-12-16(21)22/h3-13H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=POKLTUUURGZYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390577 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390577 SCANS=34791 54.361149 1293.209961 55.055069 5130.620117 55.784519 1300.97998 60.138329 1325.410034 67.054916 1674.160034 67.433006 1231.670044 67.522331 1373.199951 72.045143 21677.539062 79.054947 1819.099976 83.086067 4271.02002 85.830833 1431.25 86.052887 1846.209961 86.060608 127275.476562 86.064636 2266.889893 86.096901 3127.969971 87.04438 1822.390015 92.551758 3021.659912 93.070168 1453.380005 94.722069 1731.01001 95.737747 1367.900024 96.045517 1405.48999 97.10157 11310.929688 101.060066 2725.75 103.399239 1569.199951 107.085861 6646.799805 113.107582 60375.839844 114.091568 355758.84375 114.10817 2656.100098 124.112152 2208.899902 125.096207 17510.0 129.102219 11966.230469 130.105148 3252.649902 131.117828 23832.089844 135.080124 3342.73999 152.107498 2354.399902 153.090836 14585.709961 170.117432 12854.830078 184.133286 6431.009766 198.14827 4209.609863 203.127777 25126.519531 238.143173 7259.819824 256.153625 5150.220215 256.191284 5746.589844 270.169556 11664.849609 270.202789 2689.949951 270.241058 1925.150024 315.227448 58520.089844 315.259064 2107.889893 316.940979 2204.139893 END IONS BEGIN IONS TITLE=CCMSLIB00017390578 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_sebacic-acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-18(2)15(20)11-8-6-4-3-5-7-10-14(19)17-13-9-12-16(21)22/h3-13H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=LMNKVRJKHWVGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390578 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390578 SCANS=34792 54.13546 1209.369995 55.05468 1707.569946 58.065479 5071.790039 59.04998 7794.709961 69.070473 2330.860107 72.04512 39669.371094 79.054489 3992.580078 81.070129 2899.320068 84.081146 1889.150024 86.060631 69408.03125 86.065598 2548.75 86.09713 7561.560059 86.101189 1425.47998 87.043968 1785.719971 87.063431 4125.669922 87.06855 1566.810059 88.075363 1893.689941 92.5495 2932.709961 93.069962 3965.629883 97.101059 3264.419922 100.076012 10301.780273 101.060089 175928.0625 101.066368 4283.509766 101.069649 2707.73999 107.085838 25815.189453 114.084618 2134.469971 114.091637 26348.009766 115.086708 3207.909912 115.094276 2882.570068 118.086456 64398.75 125.088493 1939.119995 125.096184 28639.25 126.09182 2075.709961 129.102249 81710.023438 130.105652 19753.949219 131.107162 1664.780029 131.117584 2679.120117 135.070633 1992.089966 135.080276 25187.089844 135.116333 6996.200195 143.117722 3900.129883 153.079102 3240.070068 153.090927 51082.859375 153.102142 3617.72998 153.126831 5316.169922 154.08609 14472.209961 155.088699 2768.939941 164.625046 1926.130005 166.158234 1905.550049 170.153748 72353.273438 171.101074 3828.02002 171.63208 2187.830078 177.078323 6508.810059 180.138229 10334.719727 184.119385 2030.459961 197.165131 6207.859863 198.148651 410970.9375 198.186325 2935.800049 199.143921 3476.090088 206.648987 2037.319946 207.151581 3785.25 212.164124 4877.879883 216.170456 3208.090088 231.15863 6912.299805 238.180649 2995.429932 270.170685 15300.379883 270.20636 82224.460938 283.201263 59781.839844 315.228149 259119.90625 315.264404 50308.640625 360.074066 1807.22998 421.0224 1866.709961 601.859314 1837.219971 611.340637 1807.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390579 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_sebacic-acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-18(2)15(20)11-8-6-4-3-5-7-10-14(19)17-13-9-12-16(21)22/h3-13H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=LMNKVRJKHWVGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390579 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390579 SCANS=34793 54.361149 1293.209961 55.055069 5130.620117 55.784519 1300.97998 60.138329 1325.410034 67.054916 1674.160034 67.433006 1231.670044 67.522331 1373.199951 72.045143 21677.539062 79.054947 1819.099976 83.086067 4271.02002 85.830833 1431.25 86.052887 1846.209961 86.060608 127275.476562 86.064636 2266.889893 86.096901 3127.969971 87.04438 1822.390015 92.551758 3021.659912 93.070168 1453.380005 94.722069 1731.01001 95.737747 1367.900024 96.045517 1405.48999 97.10157 11310.929688 101.060066 2725.75 103.399239 1569.199951 107.085861 6646.799805 113.107582 60375.839844 114.091568 355758.84375 114.10817 2656.100098 124.112152 2208.899902 125.096207 17510.0 129.102219 11966.230469 130.105148 3252.649902 131.117828 23832.089844 135.080124 3342.73999 152.107498 2354.399902 153.090836 14585.709961 170.117432 12854.830078 184.133286 6431.009766 198.14827 4209.609863 203.127777 25126.519531 238.143173 7259.819824 256.153625 5150.220215 256.191284 5746.589844 270.169556 11664.849609 270.202789 2689.949951 270.241058 1925.150024 315.227448 58520.089844 315.259064 2107.889893 316.940979 2204.139893 END IONS BEGIN IONS TITLE=CCMSLIB00017390580 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-20(2)17(22)13-11-15-19-16(21)12-9-7-5-3-4-6-8-10-14-18(23)24/h3-15H2,1-2H3,(H,19,21)(H,23,24) INCHIAUX=DUIFKCLYJJFDBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390580 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390580 SCANS=34794 58.0658 2399.429932 59.049931 12243.370117 69.034012 2149.810059 69.070358 7103.100098 69.273514 1452.089966 69.722076 1392.369995 72.045113 52327.851562 79.054749 1594.209961 83.049591 1560.689941 84.081337 1653.72998 86.055252 2763.580078 86.0606 77777.460938 86.096657 3856.899902 87.06369 2435.290039 92.547546 3426.610107 92.553291 3371.709961 93.070312 4446.540039 95.085617 2636.399902 96.56543 1842.109985 97.064819 2086.780029 100.076027 16357.69043 101.060066 198161.0625 107.085678 3801.689941 109.10067 1884.329956 111.116653 1612.380005 114.091583 21309.300781 118.086403 50304.148438 121.101288 3573.429932 128.106766 10210.05957 129.102203 33410.25 130.105774 9403.360352 131.108429 2013.650024 135.116821 14095.009766 142.12236 7633.0 145.101013 2022.089966 152.142899 2169.439941 153.127762 2510.300049 154.08577 8765.860352 155.089783 2800.610107 156.091583 1590.27002 156.137787 2487.100098 163.11145 2624.620117 181.121964 3145.01001 195.747421 1744.420044 198.184952 80000.171875 198.203506 3023.419922 199.143661 1622.839966 208.169724 3165.939941 218.952484 1591.089966 225.196167 7833.540039 226.13385 2177.830078 226.179718 423175.40625 245.695129 1623.709961 282.466064 1879.880005 284.182404 2306.939941 298.201569 13186.070312 311.232483 38227.289062 343.258423 188486.359375 357.291168 1551.719971 END IONS BEGIN IONS TITLE=CCMSLIB00017390581 PEPMASS=343.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCNC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-20(2)17(22)13-11-15-19-16(21)12-9-7-5-3-4-6-8-10-14-18(23)24/h3-15H2,1-2H3,(H,19,21)(H,23,24) INCHIAUX=DUIFKCLYJJFDBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390581 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390581 SCANS=34795 50.60294 1250.72998 51.884079 1337.930054 52.635509 1299.040039 58.065868 1879.660034 59.049919 11069.610352 60.037369 1449.469971 69.034149 3203.709961 72.044937 2766.580078 79.054649 2229.51001 81.070236 3177.449951 85.076317 2974.610107 86.060577 191796.546875 86.064949 2305.879883 86.066208 2853.610107 87.044769 1756.040039 87.059013 1848.75 87.063667 11608.959961 92.549454 2200.189941 93.070358 3689.060059 96.081139 2915.709961 97.065407 1829.199951 100.076073 14988.320312 101.060051 131591.765625 102.063377 5837.149902 107.085762 4198.430176 110.096321 2470.449951 112.075562 2128.139893 114.091438 2463.330078 118.078552 2443.48999 118.086403 28510.919922 119.089172 2071.120117 122.095757 1617.01001 129.102341 10409.299805 133.143936 1468.01001 135.116592 6216.310059 143.117722 1948.869995 152.143234 42344.980469 153.033859 1647.050049 153.102005 22287.150391 154.074677 1583.77002 154.086014 80062.96875 154.105698 3918.02002 155.089874 15320.179688 160.886017 1554.859985 171.112305 2938.98999 180.138031 1760.219971 185.127945 15123.469727 186.09523 2208.22998 186.097794 1179.079956 186.112228 55232.460938 186.129578 3117.300049 187.115463 8610.299805 196.924911 1612.030029 198.148544 40346.421875 198.184555 1830.73999 203.139221 3378.879883 220.413574 1624.199951 226.179749 108301.289062 239.137314 2299.540039 240.195236 6010.310059 267.214996 3345.570068 270.180298 4914.890137 271.163849 12178.889648 272.168335 3732.02002 284.183838 1987.579956 298.200409 5862.660156 311.23175 7932.430176 325.248505 3988.72998 336.044403 1596.959961 343.257721 36941.128906 356.215332 8097.390137 357.219482 3115.77002 END IONS BEGIN IONS TITLE=CCMSLIB00017390582 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=GABA_pimelic acid_Acetyl-L-Carnitine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-15(2)12(17)8-5-3-4-7-11(16)14-10-6-9-13(18)19/h3-10H2,1-2H3,(H,14,16)(H,18,19) INCHIAUX=WFVIVJJIMJZFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390582 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390582 SCANS=34796 50.218029 2665.620117 55.05513 15593.790039 58.06596 6782.720215 58.821651 3160.909912 59.05003 33913.511719 69.034271 11999.400391 72.045128 271803.09375 72.048286 2887.159912 73.065529 13771.230469 78.988327 3754.02002 79.054611 6300.359863 82.065742 8451.69043 83.049767 37617.039062 84.044861 3819.199951 84.081612 9696.870117 86.060654 466430.875 86.064613 7595.490234 86.066139 8521.410156 86.097023 26465.830078 88.112663 5215.430176 92.547997 5380.470215 92.552673 4879.029785 100.07589 8441.589844 101.060143 386360.09375 101.065262 5114.290039 103.123192 17419.650391 107.085587 5492.759766 110.096817 21820.240234 111.044449 51494.351562 112.075996 35315.46875 112.112282 4511.180176 113.107338 32055.089844 114.083412 8513.070312 114.091629 351419.46875 114.099831 7371.0 115.075653 50445.730469 118.08651 52813.398438 122.096611 9779.620117 126.091293 7949.25 128.107086 1802678.5 128.126373 8624.719727 129.054535 13757.320312 129.102325 61624.5 130.105743 17383.580078 131.118057 10619.429688 140.070038 6472.459961 143.070084 35228.640625 150.091293 474937.1875 152.107025 103788.476562 152.119675 4722.819824 152.614578 3752.659912 154.086288 80189.09375 156.067322 8215.290039 156.101852 2124532.75 156.12825 15014.639648 156.136047 6101.609863 156.150009 9921.129883 161.080338 13133.419922 168.087234 4761.950195 168.101715 127703.179688 178.08609 674171.875 182.922363 4701.72998 186.111908 26681.509766 196.096756 406094.125 196.115891 5004.740234 196.134048 6417.0 200.112839 3391.610107 200.128082 130120.453125 214.212341 4923.740234 228.122849 645687.0625 228.155594 65357.890625 238.945801 4367.209961 241.154129 42044.121094 255.171097 5958.290039 259.494568 4287.740234 273.180634 434831.59375 273.224243 28594.820312 291.901611 5117.410156 END IONS BEGIN IONS TITLE=CCMSLIB00017390583 PEPMASS=416.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=16-Hydroxyhexadecanoic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C23H45NO5/c1-24(2,3)20-21(19-22(26)27)29-23(28)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-25/h21,25H,4-20H2,1-3H3 INCHIAUX=OMMZVRQHBRAUHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390583 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390583 SCANS=34797 53.690609 1520.949951 54.39056 1584.130005 57.03426 1664.300049 60.081539 3285.159912 66.736298 1485.23999 81.700127 1401.52002 85.023682 1712.819946 85.028976 64368.730469 85.03434 1854.040039 92.548538 3720.26001 92.554413 2908.610107 144.101929 2199.870117 315.948547 1577.119995 339.254303 5172.830078 356.878998 1823.48999 416.28006 2180.090088 416.336731 54447.960938 427.793976 1754.26001 END IONS BEGIN IONS TITLE=CCMSLIB00017390584 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=nor-Deoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-28(36)37-21(15-27(34)35)17-31(4,5)6)23-9-10-24-22-8-7-19-14-20(32)11-12-29(19,2)25(22)16-26(33)30(23,24)3/h18-26,32-33H,7-17H2,1-6H3/t18-,19-,20-,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1 INCHIAUX=SOTDNEWDSLBOTF-IOWCLQTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390584 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390584 SCANS=34798 55.054939 37920.898438 57.034031 20490.830078 58.0387 65992.15625 58.04187 640709.75 60.081612 309361.125 61.80175 19835.0 62.463188 19748.849609 64.02993 18417.089844 64.178947 19969.359375 67.054916 121355.65625 68.470413 17690.910156 69.034157 19644.609375 69.070351 33049.261719 72.303726 20721.810547 79.054802 105423.15625 81.070488 324338.53125 83.085953 77464.992188 84.754997 18781.759766 85.028938 1380443.375 85.033073 20383.279297 85.034271 37196.808594 91.054657 133111.734375 92.550972 119873.1875 93.070236 380846.25 95.049149 25055.230469 95.085907 415399.34375 103.03923 74190.742188 105.070183 397711.9375 107.085747 577393.25 109.064911 25569.259766 109.10128 464256.21875 111.080902 38369.449219 117.070038 56286.78125 119.085609 458432.40625 119.093361 42459.71875 121.092201 25908.890625 121.101196 851307.9375 121.110123 26266.830078 123.08033 34484.03125 123.116783 93860.117188 129.101273 19475.929688 130.591736 61363.25 131.085617 163935.109375 133.101044 546788.0 135.080444 21055.150391 135.106277 21573.25 135.116714 684186.9375 135.126511 21851.390625 137.095566 23963.589844 143.085556 69589.671875 144.091583 30818.589844 144.101822 340883.46875 145.100845 293869.09375 147.116623 617697.625 147.128372 28324.880859 149.132156 436665.71875 155.083664 36252.941406 157.100998 126069.8125 159.116623 403019.6875 161.09491 23184.240234 161.132217 628851.125 161.145203 43096.671875 163.111435 89169.226562 163.147781 269175.78125 169.100876 57916.78125 171.064835 217189.640625 171.116486 225257.078125 173.132156 579003.9375 175.111588 35451.820312 175.147888 532118.9375 177.126541 26292.529297 177.164032 59979.589844 179.143585 24204.580078 183.116959 72539.117188 185.132233 158492.03125 187.11232 23989.529297 187.147842 412543.46875 189.126968 39706.480469 189.163284 241734.984375 195.137558 25107.779297 195.428085 20118.730469 197.132523 164522.734375 199.148254 241921.265625 201.126465 35869.960938 201.163193 402754.96875 203.144119 40266.519531 203.179214 43198.660156 209.130997 24435.949219 211.147781 131563.953125 213.163528 175876.921875 215.123932 24015.619141 215.143539 132015.203125 215.178833 305942.6875 217.159195 56110.988281 223.14801 38612.738281 225.163376 122481.648438 227.179108 73687.492188 229.158539 75370.34375 229.194031 49842.078125 231.174225 67210.359375 233.154251 32003.179688 237.111221 42742.25 237.164337 41627.351562 239.179382 64542.371094 241.193588 25994.460938 243.174744 34655.800781 243.210495 28116.169922 251.127487 26524.269531 251.178772 60068.320312 253.195862 29090.859375 255.209534 24534.179688 261.183594 31358.160156 263.127899 36008.78125 265.14209 50197.800781 265.193939 58761.378906 267.209747 26381.160156 269.189911 36649.550781 274.308716 24120.130859 277.142731 37359.101562 281.225708 318614.40625 283.210114 47588.53125 283.241486 610279.8125 291.156647 47625.039062 297.25528 100804.289062 305.174103 58258.730469 307.241364 544153.375 317.17392 164210.015625 319.189758 71165.007812 325.252014 669298.8125 325.282471 17481.529297 331.187836 162031.921875 333.206482 58278.160156 343.262451 326933.9375 345.204224 115590.273438 371.218933 40937.441406 386.639099 23569.929688 403.127838 24198.039062 427.283203 550281.75 445.294586 214797.046875 522.211853 93246.726562 522.37793 11913966.0 522.54187 76543.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017390585 PEPMASS=522.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=nor-Deoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-28(36)37-21(15-27(34)35)17-31(4,5)6)23-9-10-24-22-8-7-19-14-20(32)11-12-29(19,2)25(22)16-26(33)30(23,24)3/h18-26,32-33H,7-17H2,1-6H3/t18-,19-,20-,21?,22+,23-,24+,25+,26+,29+,30-/m1/s1 INCHIAUX=SOTDNEWDSLBOTF-IOWCLQTMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390585 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390585 SCANS=34799 57.034359 2561.350098 58.03878 4090.449951 58.041859 47743.269531 58.066139 4232.870117 60.0816 55182.558594 67.054871 2620.01001 70.082863 1684.660034 71.921669 2031.680054 79.054787 3145.149902 81.070229 8161.689941 82.661522 2192.080078 83.0858 3157.209961 85.028938 35334.988281 91.054863 3025.659912 92.548149 3574.780029 92.55336 3348.120117 93.070137 8546.259766 95.086082 11336.910156 102.085457 2233.189941 102.091698 46039.421875 103.039291 153946.703125 103.044144 2545.330078 103.049423 2966.419922 103.251007 2087.699951 104.717072 2319.879883 105.070183 9904.419922 107.085487 14221.240234 109.101357 16821.419922 119.085663 14249.589844 121.101303 19886.210938 122.866089 1976.689941 129.102478 3318.389893 129.848099 2305.27002 131.085098 4987.100098 131.129959 2134.76001 133.101425 13583.94043 135.116684 15472.519531 145.101074 7299.959961 147.116806 24466.390625 149.132263 16831.080078 153.091354 2906.800049 155.486786 2186.340088 157.100845 4040.580078 159.116531 7438.22998 159.64473 2180.25 161.095367 2677.080078 161.132812 13057.780273 162.08461 5789.859863 162.112244 1025229.3125 163.147888 6269.839844 167.105591 2729.959961 171.116821 8868.839844 173.132294 16689.339844 175.147812 10496.349609 177.164093 2833.439941 179.106796 2433.060059 181.121674 4431.339844 185.132446 6807.180176 187.148026 10900.639648 189.163712 4479.660156 193.12294 3210.969971 197.132874 6189.540039 199.147919 5199.319824 201.163467 15229.55957 203.142212 2503.889893 207.138168 5272.609863 211.149002 4101.97998 213.162582 2265.219971 215.143021 5129.890137 215.179581 10888.459961 217.157455 2168.76001 221.153259 4209.669922 225.164185 4588.299805 229.15947 3246.51001 233.153351 8957.290039 235.168854 2796.659912 243.17511 3999.030029 247.169449 8427.849609 261.184814 7297.640137 283.241974 9046.75 307.240295 4696.169922 325.252045 7223.040039 343.262421 44591.519531 463.787689 2541.129883 470.24646 2324.110107 522.378052 868337.375 538.316223 2573.070068 END IONS BEGIN IONS TITLE=CCMSLIB00017390586 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390586 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390586 SCANS=34800 50.931332 17120.710938 57.004429 15613.44043 57.034321 94409.023438 58.066292 117604.648438 59.074039 55420.179688 60.081589 2079868.25 61.029282 21075.589844 68.063293 17758.080078 74.215607 21959.509766 78.685066 16004.269531 85.023621 48795.230469 85.028954 1914090.875 85.034286 49022.378906 87.092247 92204.632812 92.55085 53427.289062 102.09166 2104801.0 103.039284 6307337.0 114.11496 30793.539062 121.049744 58398.660156 162.084167 174016.140625 162.112244 25719334.0 162.140823 169396.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390587 PEPMASS=269.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_Mefenamic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Nc2ccccc2C(=O)N(C)C)c1C INCHI=InChI=1S/C17H20N2O/c1-12-8-7-11-15(13(12)2)18-16-10-6-5-9-14(16)17(20)19(3)4/h5-11,18H,1-4H3 INCHIAUX=BWMCMJRILCDYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390587 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390587 SCANS=34801 53.362259 1421.119995 55.956718 1434.51001 56.025681 8981.05957 61.60252 1481.52002 80.305672 1516.219971 92.548737 5412.779785 92.55397 3475.0 94.271141 1640.550049 95.085487 1896.150024 127.212547 1601.430054 141.443649 1746.420044 180.080307 29752.980469 180.093475 2355.469971 181.08815 14615.009766 183.067062 3665.199951 187.966263 1773.199951 194.097397 3109.899902 196.075668 4264.319824 208.075607 34679.109375 209.08345 534672.5 218.034698 2091.879883 222.09111 12984.839844 223.099426 13100.459961 224.047913 7493.709961 224.060898 24377.25 224.070374 20850.460938 224.106888 3821327.0 224.142227 19080.910156 224.152771 26368.080078 224.165985 10436.099609 224.192337 4083.870117 224.202438 2976.77002 251.200897 2258.389893 269.165558 4702.680176 END IONS BEGIN IONS TITLE=CCMSLIB00017390588 PEPMASS=269.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_Mefenamic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Nc2ccccc2C(=O)N(C)C)c1C INCHI=InChI=1S/C17H20N2O/c1-12-8-7-11-15(13(12)2)18-16-10-6-5-9-14(16)17(20)19(3)4/h5-11,18H,1-4H3 INCHIAUX=BWMCMJRILCDYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390588 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390588 SCANS=34802 50.05352 1410.76001 56.025539 6049.25 63.966331 1529.089966 69.153503 1619.77002 81.070297 1983.530029 81.374687 1483.060059 92.552422 5329.069824 92.817413 1390.189941 93.070229 1791.839966 98.984383 2378.639893 99.776917 1625.449951 100.98896 2373.73999 123.080063 2194.870117 178.999161 1737.369995 180.080765 19315.070312 181.088394 11471.509766 194.095322 5770.310059 195.10022 1856.530029 196.075867 3190.429932 207.10289 2058.879883 208.075989 16849.470703 208.109726 7165.859863 209.083481 355725.84375 209.113129 49875.660156 210.086945 5030.220215 222.090408 7937.910156 223.099426 9602.469727 223.131058 14407.660156 224.010117 2914.659912 224.048065 6958.359863 224.061005 18054.609375 224.070465 15364.320312 224.106842 2516812.5 224.142609 13448.679688 224.15271 14655.929688 224.191193 3069.959961 225.110718 12344.169922 235.096344 2018.369995 236.102448 2393.77002 251.12561 70256.453125 251.151901 3339.280029 251.199799 3551.72998 269.105316 3604.5 269.136414 128146.890625 269.163605 10305.730469 269.209747 4189.109863 END IONS BEGIN IONS TITLE=CCMSLIB00017390589 PEPMASS=269.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_Mefenamic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Nc2ccccc2C(=O)N(C)C)c1C INCHI=InChI=1S/C17H20N2O/c1-12-8-7-11-15(13(12)2)18-16-10-6-5-9-14(16)17(20)19(3)4/h5-11,18H,1-4H3 INCHIAUX=BWMCMJRILCDYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390589 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390589 SCANS=34803 53.037251 1079.140015 77.03614 1135.310059 81.022232 1074.050049 92.551804 7152.75 112.605507 1158.670044 177.733353 1335.51001 180.080994 2269.590088 184.444168 1214.640015 208.077652 3310.399902 209.083527 26041.820312 224.106934 210692.421875 269.138611 2007.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017390590 PEPMASS=171.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-Aminocyclohexanecarboxylic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1(N)CCCCC1 INCHI=InChI=1S/C9H18N2O/c1-11(2)8(12)9(10)6-4-3-5-7-9/h3-7,10H2,1-2H3 INCHIAUX=GBQZIWLYKBNXBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390590 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390590 SCANS=34804 56.01405 1202.170044 56.050419 2634.120117 58.066029 88096.523438 58.070301 1595.98999 59.073841 12753.80957 60.081631 4038.629883 69.034279 4522.450195 69.037827 1187.48999 72.045181 10626.629883 79.715103 982.23999 82.065872 5700.649902 84.045067 24904.669922 84.076286 1871.180054 84.081398 43048.230469 85.051453 2544.350098 86.096817 2192.610107 88.953087 3930.870117 90.558891 1152.329956 92.552727 4225.990234 94.065567 3023.050049 95.689987 1148.439941 97.008041 1795.339966 98.060562 1911.310059 101.070618 1109.400024 102.021973 1437.469971 106.962692 2349.23999 111.080917 2285.439941 112.076027 263198.9375 112.092407 1918.560059 112.096222 1221.0 124.973343 2139.810059 125.096367 1971.069946 126.091599 23518.949219 128.076309 3215.25 129.102707 3720.48999 130.016861 2953.350098 130.050003 4042.070068 130.159531 2714.820068 135.084183 10379.950195 142.092178 6777.850098 143.117874 5623.140137 147.945465 1521.780029 149.099655 23536.039062 170.055893 7907.140137 171.087769 2198.179932 171.149048 311200.375 171.628387 25267.039062 172.010574 1372.339966 189.758957 1297.640015 END IONS BEGIN IONS TITLE=CCMSLIB00017390591 PEPMASS=171.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-Aminocyclohexanecarboxylic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1(N)CCCCC1 INCHI=InChI=1S/C9H18N2O/c1-11(2)8(12)9(10)6-4-3-5-7-9/h3-7,10H2,1-2H3 INCHIAUX=GBQZIWLYKBNXBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390591 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390591 SCANS=34805 54.093121 6079.919922 56.050381 19741.75 58.066021 740846.375 59.073841 117773.742188 60.081711 25180.849609 67.055161 9812.339844 69.034233 15053.820312 72.045128 120225.828125 80.310822 8096.540039 82.065788 49505.621094 84.045013 185666.671875 84.08139 357156.625 86.097122 9033.780273 86.941521 7494.669922 87.367493 6692.970215 92.205994 7968.080078 92.550537 20087.199219 94.065666 31692.019531 95.049507 7495.600098 95.563843 6966.910156 102.427132 9398.879883 112.076019 2014529.25 126.091873 23804.189453 128.076859 10852.129883 130.159363 9264.790039 135.084229 14348.639648 142.091614 11734.459961 142.134079 9482.330078 143.118027 16289.370117 149.099792 35388.859375 170.055847 12843.5 171.149033 2612873.25 171.627914 49827.429688 181.135239 8413.330078 END IONS BEGIN IONS TITLE=CCMSLIB00017390592 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-Aminocyclohexanecarboxylic acid (known isomers: 0; isobaric peaks: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1(N)CCCCC1 INCHI=InChI=1S/C9H18N2O/c1-11(2)8(12)9(10)6-4-3-5-7-9/h3-7,10H2,1-2H3 INCHIAUX=GBQZIWLYKBNXBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390592 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390592 SCANS=34806 56.050388 1447.430054 57.92894 1253.420044 58.029671 8333.110352 58.06601 95564.992188 58.07029 1623.75 58.778851 1022.25 64.230904 1144.77002 71.073753 1242.52002 71.495483 1205.369995 72.045273 3723.850098 72.081528 19489.369141 83.061058 2843.070068 84.076172 1710.160034 84.081383 52638.800781 85.071907 2383.120117 85.076714 34548.320312 86.060707 35423.511719 86.079964 2331.149902 86.086182 4560.490234 86.097054 568527.375 86.107964 3927.25 87.10051 5358.390137 88.076347 7407.75 92.546883 2720.97998 92.553284 4528.169922 98.060387 2380.179932 98.321922 1392.670044 103.123444 5757.640137 104.126984 4665.319824 111.081207 1424.829956 111.092033 3657.199951 115.087242 8992.349609 125.096497 3030.570068 129.102371 37859.53125 129.121857 1716.800049 136.099045 1386.829956 136.864044 1384.890015 142.133713 2520.139893 143.095276 1747.819946 143.117905 359857.875 143.131836 1401.430054 143.13678 7881.899902 150.017593 1305.839966 152.790405 1347.969971 156.149551 254378.0625 157.15332 2140.01001 158.596573 1659.119995 188.129883 2163.98999 188.148239 6125.470215 188.175705 324333.4375 188.19313 16324.610352 END IONS BEGIN IONS TITLE=CCMSLIB00017390593 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_1-Aminocyclohexanecarboxylic acid (known isomers: 0; isobaric peaks: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C1(N)CCCCC1 INCHI=InChI=1S/C9H18N2O/c1-11(2)8(12)9(10)6-4-3-5-7-9/h3-7,10H2,1-2H3 INCHIAUX=GBQZIWLYKBNXBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390593 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390593 SCANS=34807 53.55418 4167.350098 58.063229 11001.540039 58.066029 167779.671875 70.648201 4323.259766 72.04528 20451.359375 84.081596 5411.180176 84.884621 4972.089844 86.096962 19694.490234 92.547691 5896.100098 92.552696 8672.209961 101.071381 78101.476562 129.064835 10359.290039 129.07663 32737.109375 129.082214 97492.929688 129.086273 57492.710938 129.102341 13278023.0 129.118225 94274.226562 129.122253 90176.3125 129.128265 30277.380859 129.133423 19437.369141 129.14595 8105.569824 143.117935 35367.210938 156.149551 9382.919922 188.140381 10279.679688 188.175644 788700.0 195.407471 5857.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017390594 PEPMASS=196.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_2,3-Pyrazinedicarboxylic Acid (known isomers: 0; isobaric peaks: 0)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1nccnc1C(=O)O INCHI=InChI=1S/C8H9N3O3/c1-11(2)7(12)5-6(8(13)14)10-4-3-9-5/h3-4H,1-2H3,(H,13,14) INCHIAUX=WIMYFRJMBUNHJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390594 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390594 SCANS=34808 54.03479 5906.279785 72.045143 15599.330078 80.037811 3280.800049 81.035461 4406.72998 81.045403 777448.4375 81.053284 5341.290039 81.055267 6379.439941 83.060997 17068.539062 92.552681 2387.97998 93.045486 1523.810059 95.060913 92069.34375 96.044998 10361.799805 97.040176 12858.55957 108.002792 1491.420044 109.039993 207926.03125 109.076637 1715.790039 111.055618 109804.75 116.966423 2532.699951 118.943153 1537.569946 119.951286 1759.670044 121.039917 1689.050049 123.055328 12795.969727 124.087029 47532.730469 125.034828 6291.0 125.071053 14412.639648 126.972038 1511.23999 127.050323 26784.119141 130.981247 1998.209961 131.974487 2215.75 135.056183 2110.669922 137.017899 3931.199951 138.091019 1595.829956 141.065308 1643.819946 144.99707 3158.409912 146.068497 1437.469971 149.961441 4178.379883 152.049271 4186.379883 152.055817 9143.620117 152.061371 7461.120117 152.081802 1509198.5 152.101761 6583.100098 152.107361 12321.759766 153.089874 1664.569946 160.924835 1404.569946 167.971436 4919.990234 172.978668 2790.040039 172.992722 4548.100098 178.060669 25141.599609 196.056396 1988.380005 196.073135 2146.169922 196.093948 2598.76001 196.116058 8682.450195 196.1418 4064.629883 205.759399 1895.420044 END IONS BEGIN IONS TITLE=CCMSLIB00017390598 PEPMASS=241.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_N-Phenylanthranilic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccccc1Nc1ccccc1 INCHI=InChI=1S/C15H16N2O/c1-17(2)15(18)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-11,16H,1-2H3 INCHIAUX=VWOZJXJSFSCMMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390598 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390598 SCANS=34812 50.564369 1085.030029 52.357319 998.669983 52.543251 1006.590027 60.44883 988.349976 60.675869 968.590027 68.050308 3039.02002 70.168327 1277.619995 83.213837 1440.22998 92.55246 2320.98999 100.446991 1145.640015 107.659111 1153.969971 139.086945 2002.25 140.628799 1639.630005 141.850296 1202.469971 154.134094 1929.969971 165.306152 1502.290039 165.453979 1118.640015 167.069885 1774.670044 167.081711 5230.709961 168.084778 11433.169922 170.100983 1448.189941 170.16539 2563.649902 184.724777 1666.300049 185.092224 2109.0 186.0952 3805.959961 195.068069 2114.840088 195.112747 9065.330078 196.075684 258288.0 196.115372 42693.609375 196.13414 1838.420044 198.13176 3990.22998 226.160675 1419.780029 241.133743 2357.050049 241.173752 27372.660156 247.533951 1402.599976 END IONS BEGIN IONS TITLE=CCMSLIB00017390599 PEPMASS=241.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_N-Phenylanthranilic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccccc1Nc1ccccc1 INCHI=InChI=1S/C15H16N2O/c1-17(2)15(18)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-11,16H,1-2H3 INCHIAUX=VWOZJXJSFSCMMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390599 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390599 SCANS=34813 50.201221 1083.439941 50.2603 984.97998 60.96743 1143.339966 78.466568 1325.800049 80.105957 1163.640015 92.549667 2705.76001 95.0858 1548.359985 121.93132 1321.920044 167.071396 8797.009766 168.083054 5335.390137 195.067245 6230.859863 195.112549 5062.02002 196.038696 3850.679932 196.075699 644068.375 196.113647 28693.210938 198.131729 1756.380005 223.168335 1734.48999 241.13356 3895.969971 241.173508 15843.05957 END IONS BEGIN IONS TITLE=CCMSLIB00017390600 PEPMASS=241.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_N-Phenylanthranilic acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccccc1Nc1ccccc1 INCHI=InChI=1S/C15H16N2O/c1-17(2)15(18)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-11,16H,1-2H3 INCHIAUX=VWOZJXJSFSCMMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390600 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390600 SCANS=34814 53.806519 1116.560059 92.55278 5582.569824 93.070747 1191.900024 124.064461 1410.119995 167.070786 6820.649902 167.084579 1707.920044 168.084091 7733.240234 195.068359 4046.72998 195.112488 4784.859863 196.03894 3547.149902 196.075684 615918.9375 196.113571 26100.660156 223.168655 1741.01001 241.136368 2668.810059 241.173599 21595.359375 241.213058 1558.530029 249.425415 1807.22998 END IONS BEGIN IONS TITLE=CCMSLIB00017390601 PEPMASS=199.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-Amino-4-chlorobenzoic acid (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)c1ccc(Cl)c(N)c1 INCHI=InChI=1S/C9H11ClN2O/c1-12(2)9(13)6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3 INCHIAUX=NMXZBISDUNEGQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390601 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390601 SCANS=34815 52.019562 1880.680054 56.013962 3596.199951 56.258369 1508.02002 59.99696 1540.939941 63.02396 3489.419922 65.079277 1999.359985 72.036942 7967.040039 72.045189 1278974.0 72.051773 6101.319824 72.053543 9056.839844 72.055817 3691.100098 80.050293 6626.310059 81.034187 6972.109863 90.034348 50633.238281 92.491814 1836.800049 92.548126 3714.52002 92.553139 2663.75 97.00798 10101.25 99.00042 6035.759766 102.010857 8186.759766 106.992691 5411.919922 108.044769 35329.070312 109.05246 12796.849609 112.97905 3911.060059 116.942734 1706.829956 124.039513 6021.709961 125.002609 30884.0 126.003517 1303.959961 126.010612 114832.789062 126.020126 3644.649902 130.005692 3254.389893 130.045471 1895.72998 142.004959 2122.590088 144.021103 775980.375 153.964508 5650.069824 153.971802 8989.320312 153.979324 24106.740234 153.985077 19509.449219 154.005386 3688807.0 154.02623 20447.880859 154.031555 26464.339844 154.038986 8215.889648 154.054489 4159.080078 158.002533 5490.509766 167.036514 3264.969971 176.012009 9582.679688 181.115936 3479.26001 199.003311 5957.25 199.013885 7314.370117 199.024994 21443.689453 199.032639 17512.630859 199.063232 3322455.0 199.093735 22912.140625 199.101379 26200.560547 199.112122 7776.700195 199.134003 2983.320068 199.167862 2347.669922 END IONS BEGIN IONS TITLE=CCMSLIB00017390602 PEPMASS=387.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_primaquine (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(N(C(=O)CCC[N+](C)(C)C)C(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C22H35N4O2/c1-17(9-6-12-23)25(21(27)11-8-14-26(2,3)4)20-16-19(28-5)15-18-10-7-13-24-22(18)20/h7,10,13,15-17H,6,8-9,11-12,14,23H2,1-5H3/q+1 INCHIAUX=YGFFHIVMHIAGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390602 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390602 SCANS=34816 55.01886 2107.98999 56.01421 4791.22998 56.050419 3907.189941 60.786369 6539.75 63.99902 2079.570068 67.231262 2009.890015 68.671371 1894.73999 69.070824 128728.578125 69.07412 1587.449951 70.065987 7288.870117 72.299568 2338.73999 84.081573 13598.730469 86.055473 4427.509766 86.060837 124001.34375 86.065483 1978.530029 86.066338 3691.030029 86.097069 3166.290039 91.802719 2142.090088 92.549683 5681.870117 92.554718 2254.340088 98.060692 117638.710938 98.067093 5660.470215 111.08075 2567.649902 112.06852 5455.839844 112.076271 98564.726562 125.096382 23911.769531 132.068283 6318.950195 144.068649 10167.040039 145.076096 15618.94043 148.182755 2316.0 154.073624 4551.290039 154.096832 20485.990234 154.122925 3260448.5 154.143021 16404.160156 154.149231 24492.640625 154.164124 4982.910156 154.178406 3816.439941 157.076126 4388.640137 159.067841 4520.799805 160.063385 15341.469727 160.075287 4551.859863 161.070694 2489.219971 170.882034 2588.699951 172.063919 5715.959961 173.07164 6648.879883 174.054825 5127.419922 174.079025 156923.375 175.086838 355626.84375 185.072281 2595.649902 186.079178 17924.339844 187.086884 379774.15625 188.093048 3477.73999 199.087402 4957.779785 200.095047 8813.349609 201.066177 14341.44043 201.102402 16729.970703 213.102692 4306.649902 215.119705 3920.149902 226.109558 9653.980469 227.11824 6610.359863 228.12413 4647.680176 241.133835 505923.75 243.069992 3466.610107 243.082031 5296.899902 243.098724 8591.240234 243.114441 130533.898438 243.149506 2587589.25 243.190857 15711.19043 243.201157 19693.939453 243.229843 3447.26001 327.158325 3733.889893 328.169525 29911.859375 328.202087 740212.4375 328.28299 5489.97998 387.201141 9223.080078 387.274292 27192.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017390603 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cc(F)ccc1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)8-4-5-13(18)15-11-9-10(14)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=UHKKIMSFVINLNI-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390603 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390603 SCANS=34817 52.739761 969.530029 57.639778 1110.699951 62.295971 1001.280029 64.259079 1134.569946 66.590332 1182.300049 79.042427 2612.0 80.050247 3290.030029 92.552727 2253.080078 111.031799 1624.030029 134.096695 10093.459961 143.118851 2789.310059 158.060349 2170.310059 168.935211 1244.26001 172.075928 5457.740234 182.060776 3205.060059 187.009827 1448.380005 197.071213 4156.25 198.079407 2700.889893 199.087021 56673.691406 200.176163 3009.75 219.690002 1250.380005 225.102844 1290.819946 225.724579 8056.97998 239.117905 2099.100098 240.125656 2899.48999 255.149475 164225.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017390604 PEPMASS=255.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cc(F)ccc1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)8-4-5-13(18)15-11-9-10(14)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=UHKKIMSFVINLNI-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390604 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390604 SCANS=34818 77.074699 1412.079956 79.042641 2276.639893 80.050293 15453.610352 92.550774 2610.070068 96.045013 3641.600098 106.029243 3193.360107 106.065697 15004.599609 106.248703 1357.030029 108.044609 2203.290039 111.031929 2337.459961 120.713959 1245.819946 123.890648 1580.420044 148.895782 1420.5 184.062759 1718.310059 197.071396 24920.960938 198.079041 12144.870117 199.086685 4471.160156 211.087112 3244.530029 212.094513 22078.009766 213.101257 1477.540039 214.12442 1562.469971 225.103165 1364.23999 228.138901 4314.819824 237.139572 2353.449951 238.122726 2969.620117 253.134033 2221.169922 255.14946 325122.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390605 PEPMASS=255.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cc(F)ccc1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)8-4-5-13(18)15-11-9-10(14)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=UHKKIMSFVINLNI-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390605 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390605 SCANS=34819 60.081749 2014.51001 61.60239 1139.589966 82.228844 1204.430054 86.097023 1937.939941 92.550453 4004.659912 100.036308 1237.209961 102.800377 1340.560059 104.016991 5064.120117 105.020683 2545.0 126.035469 25938.289062 128.051163 2011.579956 135.989487 1421.609985 150.037262 1565.910034 153.047226 1691.550049 154.030197 42981.480469 161.525055 1217.459961 172.041183 1312.699951 175.608658 2250.48999 176.107361 1789.949951 178.066177 7920.399902 182.049332 1250.329956 183.616806 1718.859985 195.862701 1401.969971 196.077316 205423.53125 210.044571 3351.449951 225.140671 6309.609863 225.644455 1690.27002 255.150955 8644.650391 256.043365 1663.829956 END IONS BEGIN IONS TITLE=CCMSLIB00017390606 PEPMASS=296.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc([N+](=O)[O-])ccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H21N3O4/c1-17(2,3)9-5-6-14(18)15-12-8-7-11(16(19)20)10-13(12)21-4/h7-8,10H,5-6,9H2,1-4H3/p+1 INCHIAUX=BYCCBGKWTWPYDP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390606 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390606 SCANS=34820 53.624649 1084.119995 59.904739 1352.540039 60.08165 2977.060059 63.915009 1118.189941 69.070633 3225.52002 72.514374 1331.829956 86.06089 14957.919922 91.420113 1225.709961 92.552361 4747.370117 96.692253 1233.469971 98.060562 3064.330078 101.017097 2928.860107 107.049507 2261.51001 112.076462 2641.860107 129.102203 4807.209961 154.122849 27907.130859 158.766037 1427.040039 170.604507 1792.369995 175.085953 1321.949951 196.065094 21165.210938 196.566147 2297.780029 203.072983 1860.040039 203.605972 1350.209961 207.169998 1554.089966 217.096909 1986.52002 219.090836 2482.429932 224.096588 21542.960938 224.596954 3375.320068 243.148544 1705.099976 247.580429 1581.290039 251.094681 3096.669922 255.113449 3339.530029 266.595215 3108.820068 266.622803 49032.148438 266.651245 3085.899902 267.123993 6330.509766 279.11261 15936.709961 296.147797 5198.149902 303.113159 4374.879883 347.176422 3163.439941 379.122498 31129.080078 380.126709 3056.629883 447.18573 14335.150391 END IONS BEGIN IONS TITLE=CCMSLIB00017390607 PEPMASS=213.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-cyclopropylethanamine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCCC1CC1 INCHI=InChI=1S/C12H24N2O/c1-14(2,3)10-4-5-12(15)13-9-8-11-6-7-11/h11H,4-10H2,1-3H3/p+1 INCHIAUX=BCIBZEYQUWANGB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390607 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390607 SCANS=34821 55.055222 1946.329956 58.066368 1781.880005 60.30114 1175.410034 60.795479 1078.849976 62.550812 1046.959961 66.380569 1267.77002 69.070732 3400.330078 73.317436 1162.449951 83.086441 4639.669922 84.045578 2267.560059 86.060837 77774.65625 86.065063 1254.26001 86.097031 2216.649902 91.054916 4755.560059 92.552116 2736.129883 98.060707 9515.700195 108.388397 1549.26001 112.075989 6769.339844 113.108223 1663.560059 114.091843 38031.609375 118.06559 3227.02002 131.060623 8934.570312 132.058319 2701.959961 132.068512 88032.398438 132.079117 1628.170044 148.099167 1626.319946 154.122864 299370.34375 164.058197 12045.540039 168.138489 270762.5 178.077667 11694.910156 179.085571 10451.959961 183.603912 1726.199951 195.18544 1530.819946 195.674515 1536.319946 196.112442 67311.328125 212.98468 328823.25 213.052063 5097.259766 213.196304 169369.890625 213.21788 2721.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390608 PEPMASS=263.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-propylaniline (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H26N2O/c1-5-7-14-9-11-15(12-10-14)17-16(19)8-6-13-18(2,3)4/h9-12H,5-8,13H2,1-4H3/p+1 INCHIAUX=YFYDCRQSVNBBIM-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390608 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390608 SCANS=34822 52.75507 1009.200012 53.284389 974.539978 58.815361 1208.459961 62.047531 1346.609985 64.796173 1317.699951 65.711746 1172.75 78.594017 1143.030029 91.055161 2184.330078 92.050133 6718.040039 92.548927 3051.76001 92.553757 1644.859985 95.403008 1146.349976 111.275322 1384.319946 114.091904 36410.371094 120.111267 1599.900024 124.843452 1216.910034 132.216782 1576.109985 148.112228 21635.880859 162.090912 1494.160034 172.969437 1121.160034 176.106995 8881.69043 196.111923 6433.009766 218.123581 1809.680054 218.154251 132783.984375 263.061371 1642.160034 263.154694 15392.589844 263.210876 25196.800781 END IONS BEGIN IONS TITLE=CCMSLIB00017390609 PEPMASS=263.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-propylaniline (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H26N2O/c1-5-7-14-9-11-15(12-10-14)17-16(19)8-6-13-18(2,3)4/h9-12H,5-8,13H2,1-4H3/p+1 INCHIAUX=YFYDCRQSVNBBIM-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390609 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390609 SCANS=34823 58.066181 28592.630859 92.552116 2236.840088 102.928177 1361.02002 107.049568 3529.169922 118.992889 1299.97998 124.741531 1297.569946 263.153839 6264.549805 263.212341 26181.75 269.760773 1601.73999 END IONS BEGIN IONS TITLE=CCMSLIB00017390610 PEPMASS=263.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-propylaniline (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H26N2O/c1-5-7-14-9-11-15(12-10-14)17-16(19)8-6-13-18(2,3)4/h9-12H,5-8,13H2,1-4H3/p+1 INCHIAUX=YFYDCRQSVNBBIM-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390610 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390610 SCANS=34824 51.03397 3442.219971 60.081669 2772.340088 69.034439 1529.310059 81.651581 1532.660034 90.018997 1230.199951 91.055161 6314.47998 92.044449 2202.98999 92.050247 44425.289062 92.54879 2108.02002 94.066093 1496.670044 106.06588 4127.660156 107.085938 2647.939941 117.070587 2556.459961 120.044777 4428.700195 127.832893 1445.540039 132.0811 1884.01001 134.09671 223778.828125 134.107193 4403.47998 136.112717 1901.969971 137.096176 2811.27002 147.092499 7085.959961 147.103195 1697.589966 162.091537 144259.96875 162.128021 3591.580078 167.891159 1636.890015 176.143326 2157.639893 180.102264 8205.089844 182.154816 1997.550049 203.412262 1603.209961 204.138626 1495829.875 204.169693 8735.599609 204.178268 8508.549805 204.190277 4802.839844 239.12677 1673.089966 263.116272 11887.429688 263.21228 29547.099609 END IONS BEGIN IONS TITLE=CCMSLIB00017390611 PEPMASS=275.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_1,2,3,4-tetrahydro-1-naphthylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NC1CCCc2ccccc21 INCHI=InChI=1S/C17H26N2O/c1-19(2,3)13-7-12-17(20)18-16-11-6-9-14-8-4-5-10-15(14)16/h4-5,8,10,16H,6-7,9,11-13H2,1-3H3/p+1 INCHIAUX=OWCWRIIPJQGCMY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390611 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390611 SCANS=34825 56.666901 4402.740234 71.683861 6027.439941 76.839157 4260.290039 81.44326 4120.930176 84.440804 4509.709961 86.050056 18247.439453 86.060867 2371071.0 91.05484 29181.380859 92.551323 14340.019531 94.56308 5109.72998 129.07019 11315.69043 131.085892 1247231.5 144.124237 5300.200195 151.530045 4911.540039 173.021027 6583.350098 179.989777 4916.370117 183.485336 5078.77002 204.788345 5530.740234 213.478973 5033.049805 215.092865 23759.070312 216.121384 13657.80957 216.138626 672703.75 230.079346 8033.089844 233.102493 6591.970215 275.136292 8133.450195 275.212067 159603.453125 275.240723 9898.610352 END IONS BEGIN IONS TITLE=CCMSLIB00017390612 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1cccc(O)c1 INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)9-5-8-14(18)15-11-12-6-4-7-13(17)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=OSSOOWKGFKCQLR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390612 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390612 SCANS=34826 53.039711 4444.109863 55.01931 1923.26001 56.70491 2335.820068 58.784142 2037.589966 60.081741 2695.629883 77.039673 5480.819824 79.055038 14608.370117 80.51503 2219.330078 86.060837 53860.601562 92.550423 6827.72998 95.049873 8895.570312 98.060738 2786.629883 105.045311 5569.029785 105.681068 2648.780029 107.049767 2202258.75 107.061539 15201.969727 107.064827 11564.419922 107.06945 6361.600098 107.086304 2546.899902 131.87941 2446.0 133.883896 2613.879883 192.025589 3841.75 192.034637 2469.209961 192.055893 10079.660156 192.065918 30747.289062 192.073029 20742.939453 192.102219 3989630.0 192.130966 23514.390625 192.138626 28884.060547 192.149475 10781.169922 192.169495 4951.640137 192.182144 2367.110107 192.18718 2247.669922 251.175674 119452.359375 252.022964 2825.600098 END IONS BEGIN IONS TITLE=CCMSLIB00017390613 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1cccc(O)c1 INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)9-5-8-14(18)15-11-12-6-4-7-13(17)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=OSSOOWKGFKCQLR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390613 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390613 SCANS=34827 56.268108 3853.75 70.936043 3871.719971 79.055107 10592.209961 86.060867 2265887.5 86.06916 8826.769531 86.071793 19836.949219 92.549171 8991.849609 92.5541 5843.399902 107.049759 656413.375 131.607605 4808.279785 192.053879 13429.679688 192.102249 2449912.75 192.129791 10444.429688 192.138535 19925.880859 251.175873 135150.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017390614 PEPMASS=236.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-(aminomethyl)pyridine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1cccnc1 INCHI=InChI=1S/C13H21N3O/c1-16(2,3)9-5-7-13(17)15-11-12-6-4-8-14-10-12/h4,6,8,10H,5,7,9,11H2,1-3H3/p+1 INCHIAUX=ZZQNDMVVLHXJOZ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390614 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390614 SCANS=34828 59.898338 9321.580078 65.039459 18658.289062 73.916168 11058.400391 75.375732 8898.339844 82.58609 9577.679688 92.041656 15563.790039 92.050194 1062555.75 92.055161 12029.660156 92.549843 29084.449219 109.026413 39197.980469 110.060173 9898.290039 150.202042 11437.959961 159.092178 33804.011719 168.09938 25816.900391 177.102478 4557185.0 236.176025 197589.875 243.34314 10143.669922 END IONS BEGIN IONS TITLE=CCMSLIB00017390616 PEPMASS=355.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-aminopentadecane (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C22H46N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-22(25)19-18-21-24(2,3)4/h5-21H2,1-4H3/p+1 INCHIAUX=RLRZMEBENBAIMF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390616 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390616 SCANS=34830 57.06852 26457.519531 57.070919 283256.71875 71.086441 217540.109375 74.072357 44422.71875 75.288986 23282.800781 84.062263 26637.849609 85.101883 134117.328125 86.060829 2108318.75 86.065399 24338.320312 92.548637 89127.90625 97.678619 26074.349609 160.667755 33021.878906 217.019836 27750.320312 238.276047 33613.75 296.225372 204265.578125 296.239624 172730.28125 296.295105 30069770.0 296.349213 165635.859375 296.364777 188705.921875 297.300262 61234.679688 311.674591 29720.699219 355.368805 355930.625 END IONS BEGIN IONS TITLE=CCMSLIB00017390617 PEPMASS=213.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_cyclopentylamine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NC1CCCC1 INCHI=InChI=1S/C12H24N2O/c1-14(2,3)10-6-9-12(15)13-11-7-4-5-8-11/h11H,4-10H2,1-3H3/p+1 INCHIAUX=RPMDFNDYLYVXJB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390617 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390617 SCANS=34831 55.055222 1946.329956 58.066368 1781.880005 60.30114 1175.410034 60.795479 1078.849976 62.550812 1046.959961 66.380569 1267.77002 69.070732 3400.330078 73.317436 1162.449951 83.086441 4639.669922 84.045578 2267.560059 86.060837 77774.65625 86.065063 1254.26001 86.097031 2216.649902 91.054916 4755.560059 92.552116 2736.129883 98.060707 9515.700195 108.388397 1549.26001 112.075989 6769.339844 113.108223 1663.560059 114.091843 38031.609375 118.06559 3227.02002 131.060623 8934.570312 132.058319 2701.959961 132.068512 88032.398438 132.079117 1628.170044 148.099167 1626.319946 154.122864 299370.34375 164.058197 12045.540039 168.138489 270762.5 178.077667 11694.910156 179.085571 10451.959961 183.603912 1726.199951 195.18544 1530.819946 195.674515 1536.319946 196.112442 67311.328125 212.98468 328823.25 213.052063 5097.259766 213.196304 169369.890625 213.21788 2721.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390619 PEPMASS=257.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_octylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H32N2O/c1-5-6-7-8-9-10-13-16-15(18)12-11-14-17(2,3)4/h5-14H2,1-4H3/p+1 INCHIAUX=QAHYRVACLXMEFC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390619 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390619 SCANS=34833 51.028488 19710.929688 51.41114 19377.550781 57.070869 405844.71875 71.086479 616113.125 77.862343 22821.980469 86.060852 3603518.0 92.552017 72344.859375 103.283249 28645.539062 113.084869 25986.679688 122.448486 31064.949219 196.838318 65500.851562 198.105484 43598.371094 198.114014 28712.419922 198.136566 153088.171875 198.147385 392986.40625 198.156036 282712.8125 198.185593 55726200.0 198.216019 321342.15625 198.223648 384279.4375 198.234833 117375.34375 198.255371 52000.648438 199.546402 57580.039062 257.258881 1105232.875 263.842285 30992.039062 END IONS BEGIN IONS TITLE=CCMSLIB00017390620 PEPMASS=291.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-Pentylaniline (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C18H30N2O/c1-5-6-7-9-16-11-13-17(14-12-16)19-18(21)10-8-15-20(2,3)4/h11-14H,5-10,15H2,1-4H3/p+1 INCHIAUX=YXYIOHFQGKMNCN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390620 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390620 SCANS=34834 60.081669 1552.790039 91.055031 7656.459961 92.050232 47825.960938 92.548912 2822.649902 92.554062 1554.119995 94.065613 2830.110107 106.06572 13939.150391 117.070442 3294.959961 120.044899 2795.669922 120.081642 2882.77002 130.794678 1307.660034 134.09639 3548.370117 138.399506 1582.380005 145.101151 7839.680176 150.842133 1422.420044 159.032303 1855.839966 162.091507 9604.150391 162.127975 108666.523438 164.143402 1941.0 175.123322 3276.929932 190.122986 37113.5 190.159134 2038.02002 208.133316 4827.680176 232.121094 5125.379883 232.169922 728829.0625 232.217575 5072.459961 249.132812 2121.149902 250.135941 16411.779297 288.345978 1499.01001 291.24295 10091.230469 END IONS BEGIN IONS TITLE=CCMSLIB00017390621 PEPMASS=242.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN1CCC(NC(=O)CCC[N+](C)(C)C)CC1 INCHI=InChI=1S/C13H27N3O/c1-15-9-7-12(8-10-15)14-13(17)6-5-11-16(2,3)4/h12H,5-11H2,1-4H3/p+1 INCHIAUX=MBHCOBPXFWHFMC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390621 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390621 SCANS=34835 55.055222 11776.120117 58.066021 6768.419922 58.068859 2049.810059 58.37022 2055.159912 66.276932 1944.160034 70.06601 27616.449219 72.08194 2390.23999 82.245903 2146.22998 84.081543 8730.740234 85.076828 9336.110352 86.092491 3561.120117 86.097229 36036.589844 87.092491 18947.820312 92.550293 8178.390137 96.081467 117028.90625 96.087738 3358.389893 98.08432 4340.149902 98.097107 787715.1875 98.114258 2842.939941 101.256203 2198.929932 110.783287 2469.149902 111.092506 2361.300049 112.087242 3975.679932 114.092018 3758.780029 126.103104 7420.870117 140.118561 45219.878906 148.833755 2628.659912 156.149902 66949.75 170.16507 5582.720215 183.149521 1215875.5 193.531311 2484.580078 203.926239 2552.909912 242.223541 88133.382812 244.834396 2711.360107 END IONS BEGIN IONS TITLE=CCMSLIB00017390622 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-tert-Butylaniline (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-9-11-15(12-10-14)18-16(20)8-7-13-19(4,5)6/h9-12H,7-8,13H2,1-6H3/p+1 INCHIAUX=JAZHFCOYBXYNLW-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390622 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390622 SCANS=34836 54.537651 4497.52002 54.830502 1432.569946 55.561932 1513.219971 58.588421 1278.790039 58.73838 1365.22998 60.081711 4001.669922 68.577019 1651.589966 69.034737 1664.52002 70.112389 1566.880005 75.24472 1635.630005 79.208328 1638.97998 91.054749 12942.490234 92.050247 95985.453125 92.548889 4868.899902 94.066017 5647.189941 97.235367 1509.630005 105.070618 2331.97998 106.065712 26957.330078 120.044693 6614.209961 120.081047 4170.169922 131.085663 15030.719727 144.080887 2745.959961 146.096909 3408.340088 148.11235 313736.75 150.128235 3862.47998 151.11171 4057.320068 161.1073 14464.169922 162.091553 24685.109375 162.128616 1948.359985 175.099564 2673.429932 176.084747 2350.169922 176.10733 141058.921875 176.142349 3646.810059 190.159088 4270.009766 194.118134 15599.570312 196.090317 5729.839844 216.600266 2214.330078 218.110138 11069.120117 218.154327 2024618.5 218.18869 9268.019531 218.198532 12485.889648 219.72435 1870.819946 228.072968 3177.449951 236.81781 1814.140015 275.996216 4065.25 277.001587 58145.660156 277.228119 35656.769531 295.717896 1954.880005 END IONS BEGIN IONS TITLE=CCMSLIB00017390623 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-tert-Butylaniline (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-9-11-15(12-10-14)18-16(20)8-7-13-19(4,5)6/h9-12H,7-8,13H2,1-6H3/p+1 INCHIAUX=JAZHFCOYBXYNLW-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390623 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390623 SCANS=34837 51.193089 1254.130005 54.537769 3032.870117 54.540001 1462.939941 57.070839 5826.950195 60.081631 1997.719971 91.054657 2194.030029 91.240547 1575.420044 92.54734 1860.079956 92.552406 5727.649902 104.491547 1517.810059 105.070312 1955.709961 107.085831 2165.209961 108.081169 5035.379883 120.036591 1915.660034 120.044922 32753.070312 120.081284 4329.149902 121.101334 2063.610107 131.085175 7519.509766 133.089081 3091.810059 148.112335 172333.875 160.075958 5209.459961 161.108047 3898.360107 162.091415 26491.25 164.723907 1440.47998 169.072418 3678.379883 170.079819 16194.959961 176.107315 65343.628906 176.142349 1696.859985 194.117691 4973.490234 195.075317 16110.259766 196.082916 64793.191406 203.12999 1977.75 218.154327 1523639.25 218.198654 10644.679688 228.073212 8238.080078 249.987488 1562.920044 276.998932 250120.21875 277.227997 60027.800781 277.256104 1985.630005 END IONS BEGIN IONS TITLE=CCMSLIB00017390624 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-tert-Butylaniline (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-9-11-15(12-10-14)18-16(20)8-7-13-19(4,5)6/h9-12H,7-8,13H2,1-6H3/p+1 INCHIAUX=JAZHFCOYBXYNLW-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390624 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390624 SCANS=34838 69.034447 1761.680054 76.123779 1352.359985 91.055008 1568.959961 92.050323 9769.200195 92.548111 1543.400024 92.552887 2366.590088 106.065437 3264.330078 110.193062 1300.75 114.083893 1878.959961 114.091904 52203.511719 115.903992 1242.22998 120.04512 1196.540039 139.948212 1336.550049 162.091705 2274.629883 162.127991 30355.169922 190.122757 9966.110352 209.7901 1503.939941 232.169846 169568.90625 277.227539 36671.589844 292.259888 1774.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390625 PEPMASS=463.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-tritylaniline (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C32H34N2O/c1-34(2,3)25-13-20-31(35)33-30-23-21-29(22-24-30)32(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,21-24H,13,20,25H2,1-3H3/p+1 INCHIAUX=ONIZEWKVVRTUAJ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390625 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390625 SCANS=34839 59.456242 1870.23999 61.20063 1479.329956 67.461037 1671.939941 68.436043 1773.47998 77.907967 1551.98999 91.054787 8375.290039 91.081337 1670.189941 92.552048 9091.019531 99.109703 1863.859985 101.048866 3017.540039 106.427353 1962.530029 136.19986 1723.160034 161.083664 2296.580078 165.056091 3313.870117 165.070221 109458.523438 167.085739 7045.370117 176.142441 1827.0 185.829529 1791.680054 191.085587 7698.790039 193.073807 3160.790039 215.085754 11027.719727 216.19133 2109.320068 216.211395 1855.359985 217.101898 3422.5 222.091782 17008.070312 228.093369 19693.539062 229.101715 7999.939941 239.085968 2974.590088 241.101288 5443.379883 242.10965 2956.610107 243.11763 84234.28125 243.143372 3461.860107 250.122223 1816.310059 256.090485 1328.300049 256.11203 62646.160156 258.12854 5680.680176 271.136566 2419.870117 274.099213 3843.540039 284.108124 4156.27002 291.115814 3450.649902 298.124451 4852.660156 299.131073 5064.47998 307.148499 13017.410156 317.131897 2802.320068 326.15274 3344.830078 327.164001 4636.759766 334.159119 39544.179688 342.414124 2174.780029 402.239349 1938.810059 404.091644 5022.52002 404.201385 798044.5625 424.334198 1931.810059 425.404816 1910.189941 463.277222 2635.110107 484.743103 1944.819946 END IONS BEGIN IONS TITLE=CCMSLIB00017390626 PEPMASS=263.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_4-aminoacetophenone (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C15H22N2O2/c1-12(18)13-7-9-14(10-8-13)16-15(19)6-5-11-17(2,3)4/h7-10H,5-6,11H2,1-4H3/p+1 INCHIAUX=ASEXJCREBSZOQZ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390626 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390626 SCANS=34840 69.034523 3224.530029 71.219101 1176.079956 82.12883 1468.5 86.060883 231232.34375 91.055267 1572.650024 92.548759 3256.780029 92.554207 2921.590088 103.298653 1428.459961 105.070557 6711.899902 108.498993 1388.890015 113.107979 2711.75 114.091957 148482.390625 114.100166 3568.75 115.054916 6822.310059 117.070839 1738.339966 131.118347 1911.130005 132.081009 3475.060059 133.065186 84445.210938 169.07634 14088.150391 170.084183 7893.22998 177.086731 2169.300049 186.084946 2345.199951 200.107437 38977.96875 205.077927 4667.939941 210.134628 1512.630005 214.080933 2093.310059 218.11795 118983.148438 231.106903 3896.26001 233.621902 1887.01001 245.165176 47718.101562 261.850128 1361.949951 263.127411 16258.879883 263.175903 131321.5 283.453308 1523.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017390627 PEPMASS=295.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NC1(c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C16H23ClN2O/c1-19(2,3)12-4-5-15(20)18-16(10-11-16)13-6-8-14(17)9-7-13/h6-9H,4-5,10-12H2,1-3H3/p+1 INCHIAUX=JCFKNJUYACJBOK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390627 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390627 SCANS=34841 54.239521 1216.030029 60.081631 2650.51001 86.056259 2020.75 86.060867 25038.429688 90.977402 15183.280273 91.055153 2630.790039 92.551262 5477.319824 115.054741 41730.761719 116.062576 49074.46875 116.07093 2326.090088 120.081512 2174.600098 125.015831 4857.970215 128.316711 1349.910034 133.06514 5018.350098 138.539062 1405.52002 143.060516 5611.819824 149.015671 1806.920044 151.031204 106795.40625 151.040512 1834.48999 151.043945 2287.52002 154.122345 3509.610107 158.964615 7194.029785 159.06868 4444.390137 163.031464 3232.540039 168.057785 6983.740234 169.042007 11434.230469 175.086899 3143.149902 176.026093 4783.049805 177.033386 2902.149902 183.104355 2511.159912 190.04187 14692.709961 191.062225 5113.649902 194.036499 10340.650391 196.534653 1482.319946 197.116623 1513.22998 202.098068 3142.98999 209.207428 1471.660034 218.073349 21426.75 219.057373 5666.120117 223.123505 2162.790039 224.126251 5082.680176 233.132263 1580.699951 236.083908 435005.125 242.791763 1270.560059 285.169342 1611.630005 295.109283 2685.209961 295.162018 22854.189453 END IONS BEGIN IONS TITLE=CCMSLIB00017390628 PEPMASS=213.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_piperidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)N1CCCCC1 INCHI=InChI=1S/C12H25N2O/c1-14(2,3)11-7-8-12(15)13-9-5-4-6-10-13/h4-11H2,1-3H3/q+1 INCHIAUX=XDMPEOOMDSGHDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390628 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390628 SCANS=34842 55.055222 1946.329956 58.066368 1781.880005 60.30114 1175.410034 60.795479 1078.849976 62.550812 1046.959961 66.380569 1267.77002 69.070732 3400.330078 73.317436 1162.449951 83.086441 4639.669922 84.045578 2267.560059 86.060837 77774.65625 86.065063 1254.26001 86.097031 2216.649902 91.054916 4755.560059 92.552116 2736.129883 98.060707 9515.700195 108.388397 1549.26001 112.075989 6769.339844 113.108223 1663.560059 114.091843 38031.609375 118.06559 3227.02002 131.060623 8934.570312 132.058319 2701.959961 132.068512 88032.398438 132.079117 1628.170044 148.099167 1626.319946 154.122864 299370.34375 164.058197 12045.540039 168.138489 270762.5 178.077667 11694.910156 179.085571 10451.959961 183.603912 1726.199951 195.18544 1530.819946 195.674515 1536.319946 196.112442 67311.328125 212.98468 328823.25 213.052063 5097.259766 213.196304 169369.890625 213.21788 2721.429932 END IONS BEGIN IONS TITLE=CCMSLIB00017390629 PEPMASS=253.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_1-(3-aminopropyl)imidazole (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCCCn1ccnc1 INCHI=InChI=1S/C13H24N4O/c1-17(2,3)11-4-6-13(18)15-7-5-9-16-10-8-14-12-16/h8,10,12H,4-7,9,11H2,1-3H3/p+1 INCHIAUX=FXODAZQFCKKAOA-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390629 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390629 SCANS=34843 56.014359 7037.370117 72.488586 7419.529785 79.13942 6811.419922 84.045341 45067.710938 92.547783 7854.319824 92.552757 16094.719727 94.971687 7106.819824 97.958717 7692.959961 98.060753 90443.117188 126.091713 1670495.625 194.129105 1404024.125 253.202347 186899.21875 264.084564 9326.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390630 PEPMASS=249.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-ethylaniline (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C15H24N2O/c1-5-13-9-6-7-10-14(13)16-15(18)11-8-12-17(2,3)4/h6-7,9-10H,5,8,11-12H2,1-4H3/p+1 INCHIAUX=JSBQORUVYUWMFZ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390630 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390630 SCANS=34844 54.80349 1024.930054 58.066158 19845.640625 67.727074 1387.76001 80.336578 1023.27002 92.552048 2823.909912 100.076088 1079.72998 106.477318 1067.22998 181.084564 1263.180054 231.033234 1628.849976 249.043106 14535.150391 249.113068 5328.830078 249.142242 7688.799805 249.196274 27613.789062 249.219971 817.590027 255.25415 1328.150024 END IONS BEGIN IONS TITLE=CCMSLIB00017390631 PEPMASS=203.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-amino-1-propanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCCCO INCHI=InChI=1S/C10H22N2O2/c1-12(2,3)8-4-6-10(14)11-7-5-9-13/h13H,4-9H2,1-3H3/p+1 INCHIAUX=HLOLOONFIIMMBC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390631 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390631 SCANS=34845 56.014271 3658.530029 56.050671 1051.959961 58.066261 5561.620117 59.050209 2361.560059 60.08181 3809.649902 61.64542 1104.839966 62.422131 1292.189941 68.050537 2391.120117 74.024513 6964.47998 76.076622 4764.569824 84.045189 21002.789062 84.049713 1681.25 84.082062 1468.569946 86.060806 15986.019531 86.097343 5121.790039 87.044617 6710.600098 88.040207 1975.670044 91.922859 1329.5 92.54998 3076.26001 97.506889 1538.339966 98.060654 14853.389648 102.055603 21150.710938 112.076447 3588.199951 113.079819 2022.939941 114.091682 1872.280029 122.813004 1410.280029 122.943092 1347.569946 126.091667 41322.699219 127.076767 1621.97998 128.315674 1395.319946 129.102859 6393.589844 132.102386 6638.890137 143.094208 10821.0 143.596039 22436.240234 144.078781 10413.900391 144.083389 8799.070312 144.102188 1223397.5 144.121094 5344.359863 144.125885 7135.629883 144.132629 3334.429932 146.117676 9201.450195 156.149796 3946.169922 158.082245 3074.679932 173.133087 3167.530029 174.11293 3168.610107 203.175461 44121.480469 END IONS BEGIN IONS TITLE=CCMSLIB00017390632 PEPMASS=203.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_3-amino-1-propanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCCCO INCHI=InChI=1S/C10H22N2O2/c1-12(2,3)8-4-6-10(14)11-7-5-9-13/h13H,4-9H2,1-3H3/p+1 INCHIAUX=HLOLOONFIIMMBC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390632 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390632 SCANS=34846 50.572109 930.789978 56.014111 5455.759766 56.050758 1183.430054 58.066051 2944.449951 60.04546 6939.060059 60.08181 3816.75 74.024673 2501.23999 81.237419 1127.699951 84.045258 3466.360107 86.060783 3661.97998 87.045067 9015.980469 92.547089 1398.969971 92.552254 4594.649902 102.055603 201838.890625 112.07579 2048.560059 126.091721 4041.810059 129.102142 1345.459961 131.118607 1416.300049 132.102295 2931.600098 132.12175 3235.02002 133.303741 1410.180054 143.094101 6766.330078 143.596283 12046.240234 144.078705 3034.189941 144.102203 613004.875 146.11792 21420.580078 154.228149 1399.98999 173.133316 1322.319946 174.110184 1638.280029 203.161316 1809.22998 203.175629 58335.710938 END IONS BEGIN IONS TITLE=CCMSLIB00017390633 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-tert-butylphenylamine (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-10-7-8-11-15(14)18-16(20)12-9-13-19(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3/p+1 INCHIAUX=MCHAOGKBTBOKTN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390633 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390633 SCANS=34847 54.537651 4497.52002 54.830502 1432.569946 55.561932 1513.219971 58.588421 1278.790039 58.73838 1365.22998 60.081711 4001.669922 68.577019 1651.589966 69.034737 1664.52002 70.112389 1566.880005 75.24472 1635.630005 79.208328 1638.97998 91.054749 12942.490234 92.050247 95985.453125 92.548889 4868.899902 94.066017 5647.189941 97.235367 1509.630005 105.070618 2331.97998 106.065712 26957.330078 120.044693 6614.209961 120.081047 4170.169922 131.085663 15030.719727 144.080887 2745.959961 146.096909 3408.340088 148.11235 313736.75 150.128235 3862.47998 151.11171 4057.320068 161.1073 14464.169922 162.091553 24685.109375 162.128616 1948.359985 175.099564 2673.429932 176.084747 2350.169922 176.10733 141058.921875 176.142349 3646.810059 190.159088 4270.009766 194.118134 15599.570312 196.090317 5729.839844 216.600266 2214.330078 218.110138 11069.120117 218.154327 2024618.5 218.18869 9268.019531 218.198532 12485.889648 219.72435 1870.819946 228.072968 3177.449951 236.81781 1814.140015 275.996216 4065.25 277.001587 58145.660156 277.228119 35656.769531 295.717896 1954.880005 END IONS BEGIN IONS TITLE=CCMSLIB00017390634 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-tert-butylphenylamine (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-10-7-8-11-15(14)18-16(20)12-9-13-19(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3/p+1 INCHIAUX=MCHAOGKBTBOKTN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390634 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390634 SCANS=34848 51.193089 1254.130005 54.537769 3032.870117 54.540001 1462.939941 57.070839 5826.950195 60.081631 1997.719971 91.054657 2194.030029 91.240547 1575.420044 92.54734 1860.079956 92.552406 5727.649902 104.491547 1517.810059 105.070312 1955.709961 107.085831 2165.209961 108.081169 5035.379883 120.036591 1915.660034 120.044922 32753.070312 120.081284 4329.149902 121.101334 2063.610107 131.085175 7519.509766 133.089081 3091.810059 148.112335 172333.875 160.075958 5209.459961 161.108047 3898.360107 162.091415 26491.25 164.723907 1440.47998 169.072418 3678.379883 170.079819 16194.959961 176.107315 65343.628906 176.142349 1696.859985 194.117691 4973.490234 195.075317 16110.259766 196.082916 64793.191406 203.12999 1977.75 218.154327 1523639.25 218.198654 10644.679688 228.073212 8238.080078 249.987488 1562.920044 276.998932 250120.21875 277.227997 60027.800781 277.256104 1985.630005 END IONS BEGIN IONS TITLE=CCMSLIB00017390635 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-tert-butylphenylamine (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C17H28N2O/c1-17(2,3)14-10-7-8-11-15(14)18-16(20)12-9-13-19(4,5)6/h7-8,10-11H,9,12-13H2,1-6H3/p+1 INCHIAUX=MCHAOGKBTBOKTN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390635 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390635 SCANS=34849 69.034447 1761.680054 76.123779 1352.359985 91.055008 1568.959961 92.050323 9769.200195 92.548111 1543.400024 92.552887 2366.590088 106.065437 3264.330078 110.193062 1300.75 114.083893 1878.959961 114.091904 52203.511719 115.903992 1242.22998 120.04512 1196.540039 139.948212 1336.550049 162.091705 2274.629883 162.127991 30355.169922 190.122757 9966.110352 209.7901 1503.939941 232.169846 169568.90625 277.227539 36671.589844 292.259888 1774.400024 END IONS BEGIN IONS TITLE=CCMSLIB00017390636 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_p-toluidine (known isomers: 0; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)CCC[N+](C)(C)C)cc1 INCHI=InChI=1S/C14H22N2O/c1-12-7-9-13(10-8-12)15-14(17)6-5-11-16(2,3)4/h7-10H,5-6,11H2,1-4H3/p+1 INCHIAUX=GMKSHOAAMDEHBG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390636 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390636 SCANS=34850 51.364029 1029.880005 62.530479 1137.439941 63.229111 1085.880005 63.673351 1053.359985 72.045303 271852.09375 88.849312 1191.650024 92.050148 8665.540039 92.552933 7756.609863 94.065788 2064.889893 94.180206 1394.97998 99.772812 1291.25 106.065872 2585.139893 115.055023 1734.97998 142.065216 1669.380005 150.127899 3457.290039 162.128067 10817.30957 164.144287 1264.410034 176.143814 4813.47998 185.149902 1291.290039 190.12326 5960.759766 217.178482 1505.839966 220.100403 1814.800049 235.104614 1323.98999 235.123703 62625.558594 235.180695 393116.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017390637 PEPMASS=243.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_heptylamine (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30N2O/c1-5-6-7-8-9-12-15-14(17)11-10-13-16(2,3)4/h5-13H2,1-4H3/p+1 INCHIAUX=NQKDPQXSZYEVRB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390637 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390637 SCANS=34851 57.0709 23691.849609 64.238007 1520.339966 66.137077 1290.900024 69.034477 4211.970215 71.050079 3882.790039 71.086472 26417.230469 83.783669 1496.780029 86.06086 166934.359375 89.296043 1511.26001 92.547447 2765.340088 92.553551 4819.430176 93.185509 1489.77002 96.097816 1410.530029 108.10997 1510.119995 113.10807 2461.679932 114.091904 326212.5 118.879707 1549.98999 180.174194 4095.050049 184.169769 14063.080078 198.147339 15906.330078 198.156113 10452.799805 198.185593 2123384.25 198.22345 14342.860352 199.064011 2299.419922 228.063522 2605.639893 243.088623 9669.230469 243.243423 519598.875 END IONS BEGIN IONS TITLE=CCMSLIB00017390638 PEPMASS=243.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_heptylamine (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H30N2O/c1-5-6-7-8-9-12-15-14(17)11-10-13-16(2,3)4/h5-13H2,1-4H3/p+1 INCHIAUX=NQKDPQXSZYEVRB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390638 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390638 SCANS=34852 50.67601 13246.139648 54.08783 13156.19043 54.10841 12563.230469 57.06813 25059.150391 57.070862 420938.1875 58.85339 14061.110352 66.347717 14290.759766 86.060806 1534712.375 86.06646 31028.630859 92.551804 38650.769531 96.166603 17563.470703 100.678619 18230.679688 124.971802 17235.769531 184.126526 62087.761719 184.135681 172949.5 184.142654 130691.976562 184.169907 24133448.0 184.197067 126436.828125 184.203995 163461.109375 184.213943 53693.960938 184.233002 35835.601562 243.243118 434961.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017390639 PEPMASS=341.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NC(c1ccccc1)C(O)c1ccccc1 INCHI=InChI=1S/C21H28N2O2/c1-23(2,3)16-10-15-19(24)22-20(17-11-6-4-7-12-17)21(25)18-13-8-5-9-14-18/h4-9,11-14,20-21,25H,10,15-16H2,1-3H3/p+1 INCHIAUX=WSPMYSBIKPSYKQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390639 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390639 SCANS=34853 70.536507 7335.859863 86.060883 2797097.0 86.071663 17367.5 91.055008 320195.15625 92.549927 23197.099609 95.049911 15538.639648 98.130753 7901.27002 98.303879 8541.129883 103.725998 8169.810059 103.900879 9817.05957 105.034149 708573.0625 105.041367 21793.699219 116.235199 8463.570312 119.0495 31746.300781 127.105408 9449.209961 161.583588 8381.429688 178.07782 110244.609375 179.085983 346838.59375 196.11293 33650.421875 197.077927 13928.879883 197.096481 480019.15625 204.08049 43708.171875 222.092209 53909.101562 246.128372 58195.550781 264.138702 1537019.25 282.149261 2063212.5 341.222076 65255.339844 END IONS BEGIN IONS TITLE=CCMSLIB00017390640 PEPMASS=395.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_oleylamine (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C25H50N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-25(28)22-21-24-27(2,3)4/h12-13H,5-11,14-24H2,1-4H3/p+1/b13-12- INCHIAUX=UJHMGUQZBBKMIJ-SEYXRHQNSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390640 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390640 SCANS=34854 51.444321 28024.919922 52.056759 26958.220703 55.05529 276718.375 55.56469 24369.460938 57.07069 72469.546875 68.477638 25757.230469 69.067879 28500.529297 69.070808 378089.84375 71.086433 45072.488281 80.120743 29740.509766 82.057678 31743.150391 83.086357 218716.734375 84.079933 70701.226562 85.101624 48004.109375 86.060837 2358857.25 86.066467 47575.621094 92.54818 42173.359375 92.553268 70109.210938 95.069153 32169.970703 96.821213 27176.369141 97.101646 117634.210938 99.068336 40941.050781 100.026543 33744.539062 140.107086 66773.210938 267.872925 36614.679688 305.080353 33192.199219 336.241791 205879.390625 336.326324 31259340.0 336.391449 143573.390625 336.411163 197189.515625 336.460083 62739.289062 395.401123 254525.71875 END IONS BEGIN IONS TITLE=CCMSLIB00017390641 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_pivalamide (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)C(=O)NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H24N2O2/c1-12(2,3)11(16)13-10(15)8-7-9-14(4,5)6/h7-9H2,1-6H3/p+1 INCHIAUX=QVZHDXNRVSVDKC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390641 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390641 SCANS=34855 50.640381 1229.47998 54.029129 992.960022 56.603901 1011.539978 58.066219 2629.030029 67.055153 18285.269531 71.870354 1239.130005 74.466026 1398.26001 84.081306 1381.380005 85.065613 11165.820312 86.056221 1392.599976 86.060837 94060.15625 86.097183 2766.76001 92.548393 2486.449951 92.553719 2951.919922 98.06147 1673.949951 107.050049 6886.580078 110.060837 4640.069824 120.045303 2105.120117 121.048553 3397.570068 129.102524 4609.560059 144.101593 1336.300049 152.107239 88180.679688 152.120178 1404.170044 170.087219 6836.609863 170.094208 2388.449951 170.117783 853346.4375 170.147568 5133.640137 170.156189 2198.590088 184.080551 2151.889893 228.94368 1379.410034 229.113892 4107.689941 229.136581 3051.51001 229.156021 2918.469971 229.190994 54481.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390642 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_pivalamide (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)C(=O)NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C12H24N2O2/c1-12(2,3)11(16)13-10(15)8-7-9-14(4,5)6/h7-9H2,1-6H3/p+1 INCHIAUX=QVZHDXNRVSVDKC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390642 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390642 SCANS=34856 53.62355 1016.710022 58.066311 6395.689941 60.918411 1147.819946 67.055183 8347.530273 72.090042 1123.719971 73.697067 1148.589966 77.675003 1362.969971 84.68808 1207.319946 85.065643 6404.560059 86.055496 1944.790039 86.060829 48941.230469 92.551987 3976.280029 94.116386 1290.089966 101.078537 1396.540039 107.049599 1401.290039 110.060303 1836.630005 111.716003 1176.930054 129.102875 2022.709961 134.149399 1323.98999 152.094894 1850.72998 152.107208 51981.570312 170.117767 470089.40625 170.147812 3079.469971 170.165512 1955.97998 229.134277 2283.27002 229.171356 2214.27002 229.191101 28418.740234 237.709122 1391.01001 END IONS BEGIN IONS TITLE=CCMSLIB00017390643 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)N[C@@H]1CCC[C@H]1O INCHI=InChI=1S/C12H24N2O2/c1-14(2,3)9-5-8-12(16)13-10-6-4-7-11(10)15/h10-11,15H,4-9H2,1-3H3/p+1/t10-,11-/m1/s1 INCHIAUX=ROPHMFXZDMUMPC-GHMZBOCLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390643 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390643 SCANS=34857 50.640381 1229.47998 54.029129 992.960022 56.603901 1011.539978 58.066219 2629.030029 67.055153 18285.269531 71.870354 1239.130005 74.466026 1398.26001 84.081306 1381.380005 85.065613 11165.820312 86.056221 1392.599976 86.060837 94060.15625 86.097183 2766.76001 92.548393 2486.449951 92.553719 2951.919922 98.06147 1673.949951 107.050049 6886.580078 110.060837 4640.069824 120.045303 2105.120117 121.048553 3397.570068 129.102524 4609.560059 144.101593 1336.300049 152.107239 88180.679688 152.120178 1404.170044 170.087219 6836.609863 170.094208 2388.449951 170.117783 853346.4375 170.147568 5133.640137 170.156189 2198.590088 184.080551 2151.889893 228.94368 1379.410034 229.113892 4107.689941 229.136581 3051.51001 229.156021 2918.469971 229.190994 54481.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390644 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)N[C@@H]1CCC[C@H]1O INCHI=InChI=1S/C12H24N2O2/c1-14(2,3)9-5-8-12(16)13-10-6-4-7-11(10)15/h10-11,15H,4-9H2,1-3H3/p+1/t10-,11-/m1/s1 INCHIAUX=ROPHMFXZDMUMPC-GHMZBOCLSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390644 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390644 SCANS=34858 53.62355 1016.710022 58.066311 6395.689941 60.918411 1147.819946 67.055183 8347.530273 72.090042 1123.719971 73.697067 1148.589966 77.675003 1362.969971 84.68808 1207.319946 85.065643 6404.560059 86.055496 1944.790039 86.060829 48941.230469 92.551987 3976.280029 94.116386 1290.089966 101.078537 1396.540039 107.049599 1401.290039 110.060303 1836.630005 111.716003 1176.930054 129.102875 2022.709961 134.149399 1323.98999 152.094894 1850.72998 152.107208 51981.570312 170.117767 470089.40625 170.147812 3079.469971 170.165512 1955.97998 229.134277 2283.27002 229.171356 2214.27002 229.191101 28418.740234 237.709122 1391.01001 END IONS BEGIN IONS TITLE=CCMSLIB00017390645 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_o-Anisidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)11-7-10-14(17)15-12-8-5-6-9-13(12)18-4/h5-6,8-9H,7,10-11H2,1-4H3/p+1 INCHIAUX=ARZZZMODJNLROH-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390645 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390645 SCANS=34859 53.039711 4444.109863 55.01931 1923.26001 56.70491 2335.820068 58.784142 2037.589966 60.081741 2695.629883 77.039673 5480.819824 79.055038 14608.370117 80.51503 2219.330078 86.060837 53860.601562 92.550423 6827.72998 95.049873 8895.570312 98.060738 2786.629883 105.045311 5569.029785 105.681068 2648.780029 107.049767 2202258.75 107.061539 15201.969727 107.064827 11564.419922 107.06945 6361.600098 107.086304 2546.899902 131.87941 2446.0 133.883896 2613.879883 192.025589 3841.75 192.034637 2469.209961 192.055893 10079.660156 192.065918 30747.289062 192.073029 20742.939453 192.102219 3989630.0 192.130966 23514.390625 192.138626 28884.060547 192.149475 10781.169922 192.169495 4951.640137 192.182144 2367.110107 192.18718 2247.669922 251.175674 119452.359375 252.022964 2825.600098 END IONS BEGIN IONS TITLE=CCMSLIB00017390646 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_o-Anisidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)11-7-10-14(17)15-12-8-5-6-9-13(12)18-4/h5-6,8-9H,7,10-11H2,1-4H3/p+1 INCHIAUX=ARZZZMODJNLROH-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390646 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390646 SCANS=34860 56.268108 3853.75 70.936043 3871.719971 79.055107 10592.209961 86.060867 2265887.5 86.06916 8826.769531 86.071793 19836.949219 92.549171 8991.849609 92.5541 5843.399902 107.049759 656413.375 131.607605 4808.279785 192.053879 13429.679688 192.102249 2449912.75 192.129791 10444.429688 192.138535 19925.880859 251.175873 135150.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017390647 PEPMASS=271.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Deoxycarnitine_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1ccc(F)c(F)c1 INCHI=InChI=1S/C14H20F2N2O/c1-18(2,3)8-4-5-14(19)17-10-11-6-7-12(15)13(16)9-11/h6-7,9H,4-5,8,10H2,1-3H3/p+1 INCHIAUX=BRDDCNNSEKRYOB-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390647 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390647 SCANS=34861 53.011169 29373.439453 53.021381 27968.589844 60.081791 273698.8125 69.034538 41421.25 92.549316 33222.660156 105.845657 14997.75 109.052559 18787.820312 114.011093 248632.71875 127.016113 62931.730469 127.035767 9409948.0 127.054863 56348.289062 127.060509 23776.259766 142.005737 2143596.25 144.021317 184962.875 166.005981 113408.46875 170.00061 1671491.25 170.035843 38494.550781 171.092178 22381.029297 184.052246 20662.460938 194.037186 837207.8125 194.849365 17396.740234 211.750473 15793.299805 211.993546 28580.460938 212.047638 10503860.0 212.072769 262086.03125 212.088364 12755971.0 212.12207 71343.03125 212.130463 91712.476562 212.142029 27313.779297 226.11882 37000.390625 257.296875 17036.759766 271.120941 426747.53125 271.161835 468675.1875 280.935852 17689.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390648 PEPMASS=387.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_primaquine (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCNC(=O)CCC[N+](C)(C)C)c2ncccc2c1 INCHI=InChI=1S/C22H34N4O2/c1-17(9-6-12-23-21(27)11-8-14-26(2,3)4)25-20-16-19(28-5)15-18-10-7-13-24-22(18)20/h7,10,13,15-17,25H,6,8-9,11-12,14H2,1-5H3/p+1 INCHIAUX=QEPJFSKCGLQEQT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390648 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390648 SCANS=34862 55.01886 2107.98999 56.01421 4791.22998 56.050419 3907.189941 60.786369 6539.75 63.99902 2079.570068 67.231262 2009.890015 68.671371 1894.73999 69.070824 128728.578125 69.07412 1587.449951 70.065987 7288.870117 72.299568 2338.73999 84.081573 13598.730469 86.055473 4427.509766 86.060837 124001.34375 86.065483 1978.530029 86.066338 3691.030029 86.097069 3166.290039 91.802719 2142.090088 92.549683 5681.870117 92.554718 2254.340088 98.060692 117638.710938 98.067093 5660.470215 111.08075 2567.649902 112.06852 5455.839844 112.076271 98564.726562 125.096382 23911.769531 132.068283 6318.950195 144.068649 10167.040039 145.076096 15618.94043 148.182755 2316.0 154.073624 4551.290039 154.096832 20485.990234 154.122925 3260448.5 154.143021 16404.160156 154.149231 24492.640625 154.164124 4982.910156 154.178406 3816.439941 157.076126 4388.640137 159.067841 4520.799805 160.063385 15341.469727 160.075287 4551.859863 161.070694 2489.219971 170.882034 2588.699951 172.063919 5715.959961 173.07164 6648.879883 174.054825 5127.419922 174.079025 156923.375 175.086838 355626.84375 185.072281 2595.649902 186.079178 17924.339844 187.086884 379774.15625 188.093048 3477.73999 199.087402 4957.779785 200.095047 8813.349609 201.066177 14341.44043 201.102402 16729.970703 213.102692 4306.649902 215.119705 3920.149902 226.109558 9653.980469 227.11824 6610.359863 228.12413 4647.680176 241.133835 505923.75 243.069992 3466.610107 243.082031 5296.899902 243.098724 8591.240234 243.114441 130533.898438 243.149506 2587589.25 243.190857 15711.19043 243.201157 19693.939453 243.229843 3447.26001 327.158325 3733.889893 328.169525 29911.859375 328.202087 740212.4375 328.28299 5489.97998 387.201141 9223.080078 387.274292 27192.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017390649 PEPMASS=317.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCC[N+](C)(C)C INCHI=InChI=1S/C16H24F3N2O/c1-20(15(22)6-5-11-21(2,3)4)12-13-7-9-14(10-8-13)16(17,18)19/h7-10H,5-6,11-12H2,1-4H3/q+1 INCHIAUX=ULIRHGFDHAUPID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390649 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390649 SCANS=34863 55.054779 20326.009766 56.050331 21147.650391 64.526314 89781.65625 64.842651 17756.560547 65.540771 18606.919922 66.493568 17979.470703 75.390121 19320.349609 77.374763 20344.769531 92.549828 70901.382812 94.325073 23188.5 98.06073 463285.6875 99.551659 23020.320312 101.001137 22751.589844 109.045242 274036.21875 130.895462 21202.910156 132.229385 21524.710938 142.559204 18778.980469 159.014511 130581.726562 159.020691 84009.34375 159.041855 17796772.0 159.068848 116913.023438 200.068024 75596.546875 258.038025 83864.148438 258.053711 293656.6875 258.065247 208903.515625 258.110321 37088220.0 258.155457 216486.078125 258.16687 261330.203125 258.183014 87023.3125 267.020325 24694.359375 316.755737 22738.970703 317.183258 245826.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017390650 PEPMASS=277.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O INCHI=InChI=1S/C16H24N2O2/c1-18(2,3)10-6-9-15(20)17-16-13-8-5-4-7-12(13)11-14(16)19/h4-5,7-8,14,16,19H,6,9-11H2,1-3H3/p+1/t14-,16+/m0/s1 INCHIAUX=YSTVRTGZSZMYHN-GOEBONIOSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390650 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390650 SCANS=34864 53.084709 4260.430176 54.5145 4437.339844 54.52879 12271.610352 55.018909 11924.110352 79.055237 8344.230469 86.043991 9318.120117 86.050018 48049.53125 86.052162 38866.378906 86.060867 6762999.0 86.069511 37256.070312 86.07177 48285.53125 86.074867 17871.240234 86.077904 9624.610352 91.054916 37608.699219 92.549728 14572.049805 92.554863 5806.839844 94.915047 4917.759766 103.054649 15032.179688 105.070518 188446.625 115.054787 67777.546875 116.376762 6271.600098 125.275543 5404.560059 133.057205 27423.5 133.06514 2064414.625 151.075623 16384.570312 200.105881 8382.139648 218.074249 34660.230469 218.117981 5332228.0 218.152008 23504.529297 218.162262 34980.0 244.578339 6483.790039 247.162354 25354.410156 247.665054 11986.870117 277.191376 438682.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017390651 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1ccccc1O INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)10-6-9-14(18)15-11-12-7-4-5-8-13(12)17/h4-5,7-8H,6,9-11H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=BEXIGHMHWVDPJL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390651 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390651 SCANS=34865 53.039711 4444.109863 55.01931 1923.26001 56.70491 2335.820068 58.784142 2037.589966 60.081741 2695.629883 77.039673 5480.819824 79.055038 14608.370117 80.51503 2219.330078 86.060837 53860.601562 92.550423 6827.72998 95.049873 8895.570312 98.060738 2786.629883 105.045311 5569.029785 105.681068 2648.780029 107.049767 2202258.75 107.061539 15201.969727 107.064827 11564.419922 107.06945 6361.600098 107.086304 2546.899902 131.87941 2446.0 133.883896 2613.879883 192.025589 3841.75 192.034637 2469.209961 192.055893 10079.660156 192.065918 30747.289062 192.073029 20742.939453 192.102219 3989630.0 192.130966 23514.390625 192.138626 28884.060547 192.149475 10781.169922 192.169495 4951.640137 192.182144 2367.110107 192.18718 2247.669922 251.175674 119452.359375 252.022964 2825.600098 END IONS BEGIN IONS TITLE=CCMSLIB00017390652 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)NCc1ccccc1O INCHI=InChI=1S/C14H22N2O2/c1-16(2,3)10-6-9-14(18)15-11-12-7-4-5-8-13(12)17/h4-5,7-8H,6,9-11H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=BEXIGHMHWVDPJL-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390652 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390652 SCANS=34866 56.268108 3853.75 70.936043 3871.719971 79.055107 10592.209961 86.060867 2265887.5 86.06916 8826.769531 86.071793 19836.949219 92.549171 8991.849609 92.5541 5843.399902 107.049759 656413.375 131.607605 4808.279785 192.053879 13429.679688 192.102249 2449912.75 192.129791 10444.429688 192.138535 19925.880859 251.175873 135150.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017390653 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cccc(F)c1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)9-5-8-12(17)15-11-7-4-6-10(14)13(11)18/h4,6-7H,5,8-9H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=JTMSNJFWUREUHJ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390653 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390653 SCANS=34867 52.739761 969.530029 57.639778 1110.699951 62.295971 1001.280029 64.259079 1134.569946 66.590332 1182.300049 79.042427 2612.0 80.050247 3290.030029 92.552727 2253.080078 111.031799 1624.030029 134.096695 10093.459961 143.118851 2789.310059 158.060349 2170.310059 168.935211 1244.26001 172.075928 5457.740234 182.060776 3205.060059 187.009827 1448.380005 197.071213 4156.25 198.079407 2700.889893 199.087021 56673.691406 200.176163 3009.75 219.690002 1250.380005 225.102844 1290.819946 225.724579 8056.97998 239.117905 2099.100098 240.125656 2899.48999 255.149475 164225.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017390654 PEPMASS=255.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cccc(F)c1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)9-5-8-12(17)15-11-7-4-6-10(14)13(11)18/h4,6-7H,5,8-9H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=JTMSNJFWUREUHJ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390654 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390654 SCANS=34868 77.074699 1412.079956 79.042641 2276.639893 80.050293 15453.610352 92.550774 2610.070068 96.045013 3641.600098 106.029243 3193.360107 106.065697 15004.599609 106.248703 1357.030029 108.044609 2203.290039 111.031929 2337.459961 120.713959 1245.819946 123.890648 1580.420044 148.895782 1420.5 184.062759 1718.310059 197.071396 24920.960938 198.079041 12144.870117 199.086685 4471.160156 211.087112 3244.530029 212.094513 22078.009766 213.101257 1477.540039 214.12442 1562.469971 225.103165 1364.23999 228.138901 4314.819824 237.139572 2353.449951 238.122726 2969.620117 253.134033 2221.169922 255.14946 325122.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390655 PEPMASS=255.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycarnitine_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CCCC(=O)Nc1cccc(F)c1O INCHI=InChI=1S/C13H19FN2O2/c1-16(2,3)9-5-8-12(17)15-11-7-4-6-10(14)13(11)18/h4,6-7H,5,8-9H2,1-3H3,(H-,15,17,18)/p+1 INCHIAUX=JTMSNJFWUREUHJ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390655 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390655 SCANS=34869 60.081749 2014.51001 61.60239 1139.589966 82.228844 1204.430054 86.097023 1937.939941 92.550453 4004.659912 100.036308 1237.209961 102.800377 1340.560059 104.016991 5064.120117 105.020683 2545.0 126.035469 25938.289062 128.051163 2011.579956 135.989487 1421.609985 150.037262 1565.910034 153.047226 1691.550049 154.030197 42981.480469 161.525055 1217.459961 172.041183 1312.699951 175.608658 2250.48999 176.107361 1789.949951 178.066177 7920.399902 182.049332 1250.329956 183.616806 1718.859985 195.862701 1401.969971 196.077316 205423.53125 210.044571 3351.449951 225.140671 6309.609863 225.644455 1690.27002 255.150955 8644.650391 256.043365 1663.829956 END IONS BEGIN IONS TITLE=CCMSLIB00017390656 PEPMASS=297.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Hydroxyanthranilic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1cccc(O)c1N INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-9(7-12(18)19)21-14(20)10-5-4-6-11(17)13(10)15/h4-6,9H,7-8H2,1-3H3,(H3-,15,17,18,19,20) INCHIAUX=ATOPNUKBLQLTKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390656 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390656 SCANS=34870 56.556549 1238.02002 58.065781 1432.380005 60.081379 4529.830078 60.873661 1300.339966 62.724548 1629.030029 86.096916 1462.060059 92.54953 1672.439941 102.091873 8248.950195 103.179932 1453.22998 110.060547 1794.349976 127.24395 1503.189941 131.049179 3035.820068 132.044159 2402.02002 136.039185 16102.870117 142.133774 5006.339844 146.059967 27386.910156 147.031952 1998.150024 147.043137 1659.569946 148.039108 2865.23999 150.055099 2785.919922 160.0392 17119.400391 162.054993 1757.97998 173.01474 1538.800049 174.05484 44465.480469 178.033615 2665.110107 178.049774 86008.179688 178.066055 2719.129883 190.049652 6491.740234 191.057678 2422.969971 192.065384 2875.310059 202.049789 111307.40625 202.557175 1983.280029 205.053436 1531.130005 220.060257 276224.0 222.939865 1903.410034 232.926361 3168.949951 238.070724 283720.5 250.936325 2889.090088 297.144318 85399.828125 297.179108 2579.139893 297.239502 2693.340088 END IONS BEGIN IONS TITLE=CCMSLIB00017390657 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390657 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390657 SCANS=34871 50.385769 1667.189941 55.180859 1787.369995 57.034401 21307.929688 58.032829 1655.75 58.063271 4881.77002 58.066391 27671.039062 59.074169 10889.639648 60.08165 418214.90625 60.087952 2476.290039 61.02935 3486.070068 61.949772 1460.949951 63.552391 1505.170044 73.565643 1584.109985 84.081429 2791.51001 84.960373 31978.150391 85.029022 406433.3125 87.528053 1639.699951 92.549477 3572.310059 99.092667 2581.879883 101.071404 46392.328125 102.091759 431779.78125 102.105873 2792.429932 102.970467 11745.209961 103.025223 8021.029785 103.028152 6946.799805 103.039383 1360485.625 103.053703 8524.919922 103.057518 3498.419922 107.5998 1715.579956 108.994766 1681.51001 111.091873 2742.620117 115.086861 1817.660034 116.972137 2015.150024 117.979462 3231.560059 120.181664 1863.810059 120.98111 10364.870117 121.049858 8802.290039 125.987579 2469.100098 143.117584 2805.620117 143.997009 5404.890137 144.103012 2582.939941 145.097397 26750.990234 154.133698 3823.320068 162.051956 3256.709961 162.075851 13595.900391 162.084229 33325.289062 162.112411 5739792.0 162.134094 26485.830078 162.140976 41471.589844 162.148788 15076.049805 162.164673 5036.259766 170.164169 2768.860107 END IONS BEGIN IONS TITLE=CCMSLIB00017390658 PEPMASS=338.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Hydroxy-4-methoxycinnaimc acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(/C=C/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)cc1O INCHI=InChI=1S/C17H23NO6/c1-18(2,3)11-13(10-16(20)21)24-17(22)8-6-12-5-7-15(23-4)14(19)9-12/h5-9,13H,10-11H2,1-4H3,(H-,19,20,21)/b8-6+ INCHIAUX=QHKOTOSAUANWBW-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390658 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390658 SCANS=34872 51.023849 3814.320068 54.48465 4151.700195 57.034161 16965.849609 60.081619 45823.878906 61.792992 3749.949951 85.028976 494132.5625 85.03331 5145.529785 85.034554 5734.089844 89.039047 25029.320312 91.054718 41573.519531 92.547394 9475.040039 92.553589 13892.870117 95.049316 8003.080078 102.091698 81029.359375 103.054657 47729.179688 105.070038 5250.419922 117.033691 49093.730469 119.049248 13823.5 121.064827 25991.099609 123.044098 31210.710938 125.059448 7837.390137 131.049088 11621.75 133.028839 7895.529785 134.036057 16372.650391 135.044144 44047.140625 142.13385 66699.007812 143.137756 49444.5 144.101852 32371.339844 144.140396 10448.19043 145.028427 42766.089844 145.06488 7180.890137 147.044006 43438.269531 149.059616 107049.953125 150.715927 4574.819824 153.054459 18805.539062 154.057755 16605.919922 155.060104 9330.19043 157.064545 9181.870117 159.079926 7923.149902 160.052597 7942.140137 161.023315 20228.960938 162.030914 28119.699219 163.038757 168015.78125 165.054672 17157.929688 173.059448 15112.389648 175.050369 13186.160156 177.054428 1298955.125 177.086624 7748.600098 178.061768 6481.450195 180.043732 5258.700195 183.044281 10046.360352 185.058609 7040.009766 187.075241 12405.950195 193.049591 126664.742188 195.065048 139143.75 197.070389 9459.259766 201.054489 26453.539062 205.085541 6601.950195 215.069595 10366.370117 219.065063 7488.72998 243.065094 15034.400391 261.075378 676069.6875 279.085846 1291825.125 338.15921 1607034.875 338.190948 50828.480469 END IONS BEGIN IONS TITLE=CCMSLIB00017390659 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390659 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390659 SCANS=34873 54.826721 9012.269531 57.03437 77921.75 58.066479 72244.75 59.07423 27203.019531 60.081669 1460831.125 60.08799 11308.230469 61.029228 6907.25 84.960251 36991.71875 85.029053 1331183.75 92.547668 12108.410156 92.553749 15505.94043 102.08474 21370.089844 102.091797 1298625.25 102.970261 9097.429688 103.025253 31721.070312 103.039413 4441202.5 103.050926 14696.849609 103.053658 29294.619141 121.049873 28133.599609 147.260162 8228.169922 161.114166 12905.5 162.06012 22548.630859 162.084335 111719.3125 162.090332 109699.140625 162.112442 18946948.0 162.134781 79919.9375 162.141083 117065.132812 162.156845 27859.519531 162.165604 10460.110352 162.171494 14718.469727 END IONS BEGIN IONS TITLE=CCMSLIB00017390660 PEPMASS=363.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=D-Pantothenic acid_Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C16H30N2O7/c1-16(2,10-19)14(23)15(24)17-7-6-13(22)25-11(8-12(20)21)9-18(3,4)5/h11,14,19,23H,6-10H2,1-5H3,(H-,17,20,21,24) INCHIAUX=WDISQGBXKKJZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390660 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390660 SCANS=34874 50.472351 1173.109985 60.079029 1417.920044 60.08165 11269.669922 85.02903 11034.55957 92.550194 3117.550049 92.831329 1654.569946 98.024513 1892.400024 102.091667 7030.149902 103.033043 2301.02002 103.039413 28628.490234 109.083153 1613.550049 113.536438 1550.680054 124.07547 3940.26001 137.996979 1715.050049 142.086426 5401.189941 157.0495 3142.189941 162.11235 235300.796875 184.096512 4308.709961 200.443222 1667.73999 202.107346 25485.210938 274.666321 1687.589966 363.212189 99832.257812 END IONS BEGIN IONS TITLE=CCMSLIB00017390661 PEPMASS=363.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=D-Pantothenic acid_Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C16H30N2O7/c1-16(2,10-19)14(23)15(24)17-7-6-13(22)25-11(8-12(20)21)9-18(3,4)5/h11,14,19,23H,6-10H2,1-5H3,(H-,17,20,21,24) INCHIAUX=WDISQGBXKKJZAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390661 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390661 SCANS=34875 60.081638 7920.390137 60.5686 1340.719971 63.111969 1367.219971 77.870087 1543.469971 83.076813 1425.0 85.028992 185927.46875 90.055481 2406.129883 92.550568 8458.740234 92.55587 1913.579956 95.049622 2399.23999 103.039337 2572.120117 108.24688 1642.619995 124.075821 2857.77002 144.101807 15516.969727 145.049667 14121.519531 148.096664 1925.839966 154.528625 1897.630005 157.03627 3526.389893 157.049423 98254.796875 162.112488 9823.709961 174.076553 9283.519531 184.096619 4963.290039 202.107178 4668.850098 202.809036 1557.199951 206.111115 1714.5 216.123016 9885.009766 220.117249 2983.860107 221.179138 1379.290039 233.149231 2449.790039 286.127533 25116.75 301.508667 1600.319946 304.139709 8761.629883 363.211884 226037.46875 381.579803 1721.359985 END IONS BEGIN IONS TITLE=CCMSLIB00017390662 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390662 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390662 SCANS=34876 57.03426 2915.719971 58.065971 5220.689941 59.073872 2264.929932 60.078991 3085.060059 60.081619 38153.449219 84.960289 13220.5 85.028923 26611.140625 86.009529 2215.169922 86.585892 2454.22998 92.552567 4255.439941 102.091637 43385.21875 103.03933 118071.929688 103.044662 1481.689941 103.046593 2333.48999 111.09201 2244.26001 114.115402 2985.0 114.868103 2004.880005 123.091858 11711.820312 134.59169 2150.27002 139.578323 4141.350098 143.11795 4251.959961 143.996429 2022.97998 148.606979 3156.879883 149.107407 2817.129883 151.674759 1825.949951 154.133057 2974.72998 156.149704 2227.639893 162.112244 524171.0625 162.127518 2708.72998 162.134003 4829.029785 170.165054 4584.129883 177.447525 2143.0 178.718338 2101.719971 180.705185 2093.209961 END IONS BEGIN IONS TITLE=CCMSLIB00017390663 PEPMASS=703.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-Cysteocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C34H58N2O11S/c1-19(7-10-29(40)35-26(18-48(44,45)46)32(43)47-22(15-30(41)42)17-36(4,5)6)23-8-9-24-31-25(16-28(39)34(23,24)3)33(2)12-11-21(37)13-20(33)14-27(31)38/h19-28,31,37-39H,7-18H2,1-6H3,(H2-,35,40,41,42,44,45,46)/t19-,20+,21-,22?,23-,24+,25+,26+,27-,28+,31+,33+,34-/m1/s1 INCHIAUX=KWNYXUSWRFCNMD-OARYLJNJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390663 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390663 SCANS=34877 51.642761 2652.929932 55.054939 8166.839844 58.06588 6627.779785 60.081638 66388.882812 63.041759 9466.820312 65.042862 7467.259766 67.043983 3841.590088 67.054817 15913.700195 69.045067 4840.930176 69.070427 4263.870117 72.149948 12774.009766 74.151123 12096.150391 76.152397 11135.139648 77.039307 2948.48999 78.153313 6434.890137 79.054909 17240.789062 81.070503 31232.160156 83.04953 4170.649902 84.081589 14664.25 84.085548 2870.75 85.023842 4269.959961 85.028976 100500.46875 85.065117 5493.330078 86.774567 2956.189941 88.039673 8609.19043 91.05468 15975.889648 92.551117 5760.759766 93.065369 3192.679932 93.070412 35541.890625 95.049438 3231.219971 95.085938 34733.609375 102.091469 11382.639648 103.039238 40949.75 105.070213 48424.890625 107.085777 45155.351562 109.064774 6800.419922 109.101486 19674.630859 111.080643 3219.570068 112.282188 2694.0 116.070503 4872.109863 117.06987 12029.469727 117.710938 2610.139893 119.08564 55488.230469 121.101418 24588.150391 122.763184 3055.370117 123.080307 12751.839844 123.091347 9730.580078 123.116341 3992.719971 123.8629 3143.110107 124.006432 47789.320312 124.075684 12422.259766 125.095741 4982.97998 126.054398 2774.469971 127.778267 2805.090088 129.06955 10751.070312 129.078415 9438.55957 130.086304 7433.240234 131.03392 7397.22998 131.08551 39647.121094 133.101151 43672.761719 135.080963 2892.169922 135.116776 19851.009766 137.095245 5766.22998 141.069427 3449.810059 142.077286 7010.709961 143.075241 4544.319824 143.085403 40567.210938 144.065186 6865.240234 144.09053 6891.259766 144.101807 149556.046875 145.101028 58386.738281 147.080215 3229.47998 147.11673 36872.988281 149.095551 6472.689941 149.131927 8290.919922 151.111908 4002.840088 152.071274 2920.100098 155.085022 15798.450195 156.092789 5464.100098 157.101028 60275.21875 159.079208 3812.610107 159.116592 59230.390625 161.096008 4095.02002 161.132431 23643.050781 162.075989 8283.969727 162.112259 421748.15625 163.111923 8522.459961 167.084579 3875.51001 168.092804 4846.140137 168.300232 2678.570068 169.101074 41324.070312 170.011566 50675.460938 170.109253 6089.870117 171.116638 43766.160156 172.060226 24543.679688 173.096085 6325.350098 173.132156 21776.289062 175.111496 15125.290039 175.147705 9502.389648 177.127167 9252.919922 181.101486 14183.769531 182.10878 3938.98999 183.116867 35098.601562 185.096832 3251.110107 185.132156 41175.890625 187.111862 9712.780273 187.14769 20654.070312 189.127274 7887.27002 189.164795 5190.959961 191.142822 4496.850098 193.100555 5980.609863 194.108414 4963.899902 195.116547 10895.349609 196.124268 12247.330078 197.132263 28579.820312 199.109589 3417.070068 199.148041 65333.679688 201.12735 3585.719971 201.163376 14210.719727 203.143005 4093.070068 207.115707 5490.620117 209.132324 68762.117188 210.140121 4086.820068 211.147964 43904.351562 213.127823 3708.370117 213.163208 45982.808594 215.142426 3293.26001 215.178467 9596.099609 216.122833 14095.230469 217.15863 3008.419922 223.148087 24296.960938 225.163605 27448.519531 227.142761 42082.738281 227.17865 19041.220703 229.1586 13428.129883 231.13382 29686.960938 235.147842 6523.649902 237.163498 13686.679688 239.179108 17796.150391 241.158096 11045.469727 241.194626 9715.30957 243.173752 11015.799805 249.163742 8358.790039 251.180573 7518.189941 253.194656 7087.950195 254.031937 4412.5 254.102051 11175.599609 254.201797 6053.75 255.174759 5018.459961 263.17926 12237.860352 265.194489 6372.859863 269.188324 3436.300049 277.194397 8928.049805 281.190582 6584.180176 291.211029 3829.679932 292.428589 3502.090088 293.2258 10393.969727 295.205322 10244.419922 295.241821 9307.360352 309.257904 9300.950195 313.105743 391714.3125 319.241638 41529.011719 335.234711 5122.169922 337.252197 58064.730469 355.25943 3515.25 414.229004 3455.429932 502.148804 3904.449951 508.301178 14293.860352 516.366821 7379.450195 534.377808 15875.169922 567.287781 6016.759766 567.378418 180309.171875 577.427368 3200.25 585.388977 140863.53125 603.399353 88669.09375 621.409851 93830.273438 649.350647 239659.109375 667.361328 220772.8125 681.325806 3308.320068 685.371338 204604.65625 703.382141 109320.898438 721.72998 4164.390137 721.841187 3795.800049 END IONS BEGIN IONS TITLE=CCMSLIB00017390664 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390664 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390664 SCANS=34878 50.721111 5888.810059 57.034328 46820.339844 58.066399 46263.648438 59.071541 5661.049805 59.074001 29782.279297 60.081612 835230.875 63.636799 5845.859863 75.501953 5611.189941 85.028969 774494.75 92.547928 12960.69043 92.553841 14710.740234 101.071358 92983.421875 102.091682 760118.4375 102.098663 17599.109375 103.039307 2627710.0 103.053673 17801.439453 103.06575 6461.680176 121.0495 21364.369141 145.097275 48022.148438 162.052368 19445.439453 162.067841 12673.160156 162.084076 74971.117188 162.090424 64192.078125 162.112259 11344408.0 162.13475 60024.039062 162.140503 72680.46875 162.155746 12331.419922 162.164185 13865.929688 162.179413 7923.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017390665 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390665 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390665 SCANS=34879 52.61026 2435.23999 92.548317 11448.110352 92.554558 7411.629883 115.691513 3245.899902 123.052834 5051.049805 125.011719 5793.319824 125.020973 117204.453125 125.070442 4491.740234 136.037628 3360.689941 139.260834 3320.449951 141.102524 4982.22998 141.241394 3733.330078 154.98407 3696.360107 168.78508 3291.439941 182.077255 3052.429932 183.964874 49798.140625 184.093933 41920.308594 184.130676 3800.26001 184.144379 18332.060547 188.989029 4083.860107 192.995773 3946.669922 END IONS BEGIN IONS TITLE=CCMSLIB00017390666 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390666 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390666 SCANS=34880 50.10519 823.700012 52.975479 991.530029 53.169731 785.01001 60.081501 2764.300049 62.27248 939.690002 72.595779 910.299988 76.929817 974.340027 80.73645 925.859985 83.803062 929.76001 84.081451 10163.379883 85.028877 3549.429932 88.07605 1249.969971 92.547691 967.549988 99.044342 3699.719971 102.091728 2918.52002 103.039513 6174.5 106.937271 984.049988 112.075729 3357.350098 117.054848 12882.450195 130.086426 2273.379883 144.101898 11815.469727 162.112381 52953.96875 162.127258 4122.279785 END IONS BEGIN IONS TITLE=CCMSLIB00017390667 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390667 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390667 SCANS=34881 55.62891 1337.160034 57.034328 18452.490234 58.06636 19661.990234 59.073601 10074.700195 59.56263 1406.900024 60.081619 379409.5 61.02924 3108.449951 66.518379 1439.22998 84.081459 2046.560059 84.960281 32455.789062 85.028992 343393.40625 86.676064 1557.73999 87.678642 1702.51001 92.549652 5257.839844 98.962372 1838.319946 102.091721 359190.65625 102.346336 1916.530029 102.970657 10623.150391 103.024971 7906.459961 103.028397 5684.879883 103.03933 1160123.625 103.053329 6949.859863 103.96357 1995.060059 114.95639 5482.379883 115.964127 3253.639893 116.972107 35840.191406 117.055161 2748.98999 117.971947 2926.870117 117.979759 21867.039062 120.98101 8890.629883 121.049561 10143.790039 132.966232 8645.349609 133.964981 2219.409912 133.974823 5058.009766 134.012619 2431.590088 143.996582 6389.379883 144.102219 3473.679932 150.966965 2821.969971 154.133759 5937.759766 161.97052 3231.909912 162.007935 2533.689941 162.051926 5475.919922 162.076111 10467.860352 162.083801 29615.810547 162.089859 21381.310547 162.112335 4604797.0 162.134171 27034.220703 162.140472 28277.650391 162.148895 11057.410156 162.164764 5328.830078 162.18013 2843.570068 170.165039 2227.169922 END IONS BEGIN IONS TITLE=CCMSLIB00017390670 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390670 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390670 SCANS=34884 57.034328 19213.259766 58.06575 21591.800781 59.07394 11939.150391 60.081619 388623.09375 60.084049 6315.080078 76.223106 3880.850098 85.021294 6326.160156 85.028954 341363.59375 92.551567 9324.19043 101.07132 7571.200195 102.084679 6372.569824 102.091682 358275.40625 102.098648 10496.75 102.127983 13054.669922 103.039307 1124731.25 114.11525 8849.980469 121.050323 9245.480469 128.052216 4206.490234 162.075668 15261.419922 162.112259 5412503.5 162.14032 38814.898438 162.155975 7188.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017390671 PEPMASS=536.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3a-12b_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21-,22?,23+,24-,25+,26+,27-,30+,31-/m1/s1 INCHIAUX=ONBLPXHKFIEOGY-GHRAZCEQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390671 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390671 SCANS=34885 55.054668 23639.449219 55.285591 19133.0 57.915989 21138.150391 60.0812 84147.78125 63.88261 24272.109375 65.768288 27567.25 66.289284 24525.669922 79.054497 28328.630859 81.070061 46308.511719 85.028633 326131.3125 93.070183 27317.810547 94.322006 25677.710938 95.085693 32887.929688 105.070007 29193.689453 107.085808 45995.710938 109.101067 43359.160156 119.085953 39784.328125 121.101448 29310.669922 133.101501 39756.179688 145.102997 30267.220703 147.117279 29201.369141 149.13237 33577.160156 157.049072 34474.238281 159.117065 35240.039062 160.805389 29637.019531 204.290237 24756.470703 255.595978 26842.970703 339.340973 29491.560547 441.302277 56700.609375 497.975769 26711.599609 536.395264 346870.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017390672 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390672 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390672 SCANS=34886 51.191399 558289.5625 57.057869 906473.0 58.062599 1543555.0 58.06562 51655920.0 60.081249 2692892.5 74.060318 61829284.0 85.028587 1598835.0 88.075813 86441656.0 102.055031 123894304.0 102.091743 1219730.375 103.0392 3568702.0 108.507332 704967.4375 116.070663 185275424.0 118.640617 736857.0625 122.423714 653740.75 147.014755 781528.75 162.076096 13813910.0 162.112457 8818750.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390673 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390673 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390673 SCANS=34887 57.03437 9042.0 58.0658 10667.269531 59.074059 5642.859863 60.081638 165267.25 60.084068 2344.560059 60.08482 2423.300049 61.029251 1724.300049 71.413223 1432.619995 84.960289 21518.210938 85.029007 151977.203125 85.032867 2794.659912 86.097023 2385.590088 92.551422 3992.360107 94.793167 1315.310059 102.091743 158857.1875 102.970688 9127.780273 103.03936 495598.0625 111.091743 2401.620117 116.97216 3214.219971 117.980217 2183.780029 120.981491 8744.299805 121.049812 6394.569824 141.601685 1407.369995 143.117554 3037.320068 143.997025 3418.580078 154.133713 4189.439941 161.624847 4607.5 162.11235 2161152.75 162.140411 14572.129883 163.11969 1836.630005 170.165451 3337.02002 END IONS BEGIN IONS TITLE=CCMSLIB00017390674 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26+,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-PJEYPETBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390674 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390674 SCANS=34888 55.068279 1457.97998 57.293739 1633.22998 59.59906 4274.879883 60.494839 1706.160034 60.603458 1481.530029 65.973022 1558.560059 81.070633 2326.419922 85.028938 13118.129883 90.050232 1785.589966 92.548683 2087.360107 92.553749 2688.780029 93.070473 2405.899902 104.09523 1653.410034 105.1632 1631.599976 105.261337 1551.640015 106.235474 2132.169922 119.086166 2847.209961 121.101089 4876.549805 121.298149 1730.359985 135.116913 4880.0 144.101212 2134.439941 147.116974 2440.929932 149.132324 4034.419922 157.049103 3412.149902 161.132675 4727.140137 208.231674 1924.540039 321.75119 2269.649902 327.354187 1884.609985 441.300598 4707.919922 477.543915 2245.780029 492.249176 2212.26001 516.308105 2035.180054 536.393738 67435.90625 END IONS BEGIN IONS TITLE=CCMSLIB00017390675 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390675 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390675 SCANS=34889 58.066231 928.299988 60.08168 5420.109863 63.597271 863.539978 85.028999 5660.209961 92.551804 1581.469971 102.091743 4953.720215 103.033058 1406.209961 103.039391 19009.009766 149.484665 973.900024 162.010468 1060.27002 162.092575 1640.650024 162.112427 91936.453125 162.127213 4892.859863 173.819519 1021.76001 END IONS BEGIN IONS TITLE=CCMSLIB00017390676 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390676 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390676 SCANS=34890 56.221031 51369.308594 57.03429 374083.34375 58.066368 491683.96875 59.07399 248947.515625 60.0816 7926840.0 60.084099 120273.15625 61.02927 84416.671875 71.737053 60942.929688 74.498306 54906.078125 85.028931 7204793.5 92.551033 123792.546875 102.091637 7443166.5 103.039268 23400962.0 103.053368 143893.421875 117.963074 66580.65625 121.049881 113899.101562 146.443985 57076.871094 162.083954 542684.1875 162.112244 98499360.0 162.134033 487997.40625 162.140518 659435.8125 162.148666 261417.46875 162.172699 144187.5625 166.971878 73714.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390677 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390677 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390677 SCANS=34891 59.188728 2916.360107 60.0816 3931.709961 64.322166 3030.02002 68.749489 2951.48999 69.056824 3885.649902 82.875107 3406.23999 83.411552 3097.290039 86.097054 3790.100098 93.05809 8849.009766 102.09153 21522.210938 111.091957 3739.600098 125.001877 17474.529297 125.005707 10534.790039 125.020943 2167453.0 125.039886 15559.330078 125.056709 4757.830078 128.118088 3588.870117 143.031357 48218.871094 162.111938 3894.120117 166.047684 4294.370117 184.081833 17222.570312 184.094254 820870.625 184.108917 28191.5 191.714188 3395.610107 END IONS BEGIN IONS TITLE=CCMSLIB00017390678 PEPMASS=231.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine_2-methylbutylamine (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H26N2O2/c1-6-10(2)8-13-12(16)7-11(15)9-14(3,4)5/h10-11,15H,6-9H2,1-5H3/p+1 INCHIAUX=LNUMZEZNZFXUHD-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390678 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390678 SCANS=34892 52.841351 5017.910156 53.743912 7919.810059 54.07048 4809.439941 57.46703 5354.629883 60.864639 5886.399902 70.065529 14185.139648 70.287247 6098.509766 71.085861 14903.959961 72.069099 5841.379883 78.216423 5482.330078 79.376053 5604.560059 79.933037 5541.75 84.044594 25210.189453 85.028519 30467.949219 94.221474 5724.689941 98.285568 7239.27002 102.055031 132176.921875 112.11235 7776.149902 130.086548 9430.269531 134.375473 6590.27002 136.529587 7331.080078 172.133316 494229.875 231.206726 47658.710938 END IONS BEGIN IONS TITLE=CCMSLIB00017390693 PEPMASS=218.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Carnitine_1,3-diaminopropane (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCCN INCHI=InChI=1S/C10H23N3O2/c1-13(2,3)8-9(14)7-10(15)12-6-4-5-11/h9,14H,4-8,11H2,1-3H3/p+1 INCHIAUX=SCJMICDRVWFPSK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390693 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390693 SCANS=34907 52.62273 35743.199219 52.866119 30115.339844 56.830151 33795.921875 58.065689 371601.8125 72.081139 1523292.5 74.024063 159446.25 84.081108 247894.5625 91.866653 41966.171875 102.055107 485370.0 104.236954 42358.890625 112.112358 139765.1875 114.781807 42104.128906 116.070923 183109.421875 118.918938 37592.019531 130.086395 407010.84375 144.102203 227802.734375 147.113129 63266.199219 155.118225 184415.90625 172.144058 53078.390625 201.159821 708814.3125 218.186783 757854.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390694 PEPMASS=218.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Carnitine_1,3-diaminopropane (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCCN INCHI=InChI=1S/C10H23N3O2/c1-13(2,3)8-9(14)7-10(15)12-6-4-5-11/h9,14H,4-8,11H2,1-3H3/p+1 INCHIAUX=SCJMICDRVWFPSK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390694 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390694 SCANS=34908 58.065651 1145244.5 63.728001 49602.941406 66.152618 45613.21875 70.065353 110407.773438 72.077461 56447.589844 72.081131 997367.375 74.023857 277109.59375 75.092018 72772.851562 84.080963 657384.8125 98.060059 58996.699219 100.112068 68269.140625 102.055031 426646.9375 105.804916 57574.089844 112.112167 625231.9375 116.070686 665383.75 130.08638 311345.59375 144.101913 723851.3125 155.117783 690754.0625 161.128281 133878.15625 172.144196 123504.9375 201.159882 1928213.125 211.697113 55836.710938 218.186554 2486856.0 218.208206 73027.367188 END IONS BEGIN IONS TITLE=CCMSLIB00017390695 PEPMASS=218.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Carnitine_1,3-diaminopropane (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCCN INCHI=InChI=1S/C10H23N3O2/c1-13(2,3)8-9(14)7-10(15)12-6-4-5-11/h9,14H,4-8,11H2,1-3H3/p+1 INCHIAUX=SCJMICDRVWFPSK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390695 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390695 SCANS=34909 57.271919 50280.570312 58.06562 281076.65625 64.909233 55400.589844 72.077492 54287.769531 72.08107 1459331.125 74.023888 228427.28125 84.080917 206927.59375 90.452583 69748.390625 102.05497 617868.375 112.112137 113350.09375 116.070847 202815.625 130.086517 565517.4375 144.102173 214055.578125 155.11795 171797.5625 168.711182 59536.53125 201.159454 799163.875 218.186356 1083715.375 218.205841 91711.226562 END IONS BEGIN IONS TITLE=CCMSLIB00017390716 PEPMASS=282.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=4-Hydroxybenzoic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1ccc(O)cc1 INCHI=InChI=1S/C14H19NO5/c1-15(2,3)9-12(8-13(17)18)20-14(19)10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H-,16,17,18,19) INCHIAUX=KOHLBLCWVURRTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390716 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390716 SCANS=34930 57.03421 1596.550049 60.081589 2618.679932 73.650124 1268.5 85.023788 1772.719971 85.028976 57053.960938 92.552597 2269.820068 93.370712 1265.130005 95.049522 3307.649902 102.091766 3357.469971 110.213463 1422.420044 121.028481 26977.710938 139.038895 14835.230469 183.041245 1375.410034 223.059875 66635.992188 223.078552 3133.899902 246.985199 1600.880005 282.13327 82751.21875 302.362793 1778.380005 END IONS BEGIN IONS TITLE=CCMSLIB00017390717 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390717 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390717 SCANS=34931 57.034351 53835.429688 58.063278 6450.549805 58.06638 49512.601562 59.073601 24376.080078 60.081619 940952.4375 60.083912 18161.109375 61.029228 7004.5 62.751419 3073.419922 70.953873 2658.570068 84.960243 32850.070312 85.018349 5571.72998 85.028969 854362.0 92.552048 7926.799805 98.536148 3568.919922 102.091713 895246.75 102.97036 6920.410156 103.025047 19884.570312 103.027847 12330.950195 103.039322 2821596.25 103.050629 17138.630859 103.053596 20948.099609 103.05751 8155.049805 111.003036 3397.73999 116.972366 3339.75 120.980881 5371.279785 121.049568 17994.199219 137.232391 3690.5 143.996719 4012.429932 144.065506 3999.820068 154.13382 15472.030273 161.114166 5366.319824 162.058945 10325.280273 162.112289 10486209.0 162.12326 156040.703125 162.134216 70912.046875 162.140396 70751.789062 162.148788 30961.070312 162.156631 16631.910156 162.172974 8621.230469 163.119827 4300.990234 170.164505 10895.969727 END IONS BEGIN IONS TITLE=CCMSLIB00017390718 PEPMASS=310.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-(4-Hydroxyphenyl)propionic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCc1ccc(O)cc1 INCHI=InChI=1S/C16H23NO5/c1-17(2,3)11-14(10-15(19)20)22-16(21)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,14H,6,9-11H2,1-3H3,(H-,18,19,20) INCHIAUX=XMXITIAVRWFUAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390718 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390718 SCANS=34932 52.701241 136282.5 53.82032 128365.867188 57.034012 515896.40625 60.08136 1223038.875 61.163239 137219.65625 85.02861 4809829.5 95.669563 156440.453125 102.091614 732016.3125 103.054413 304034.3125 107.049263 8218673.5 121.064781 200093.171875 131.049423 762383.4375 145.065094 503628.125 147.081161 209912.609375 149.060135 598307.5 173.060425 481406.1875 191.070724 259225.734375 221.015076 195559.265625 233.081696 663217.5625 251.09169 8442692.0 251.117722 400267.75 297.580078 171721.171875 310.165222 4220171.0 314.205597 168670.203125 END IONS BEGIN IONS TITLE=CCMSLIB00017390785 PEPMASS=234.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Hydroxypropionic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCO INCHI=InChI=1S/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3 INCHIAUX=QJGJXKFJFRSERW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390785 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390785 SCANS=34999 57.445782 1145.060059 58.065639 2352.810059 58.25034 1068.02002 58.68335 1378.0 60.08099 7776.540039 67.052498 1263.76001 73.028641 5227.879883 83.060677 1475.650024 84.044968 23260.529297 85.028969 79783.828125 85.03373 2412.389893 86.097023 6588.669922 87.044144 3254.159912 89.940002 1261.939941 92.552368 2994.580078 98.286034 1738.859985 99.091766 1483.920044 102.055328 82422.679688 102.062218 3077.689941 102.091339 2705.629883 103.039322 76246.203125 107.107063 4103.75 107.950279 2616.969971 111.091949 10740.55957 112.075699 3264.72998 113.079353 2844.550049 114.114952 5946.180176 116.002182 1475.76001 125.961021 7028.430176 129.101974 3977.610107 130.105301 2765.98999 132.065277 5460.580078 142.13385 26781.259766 144.101242 4878.379883 154.133636 17009.759766 155.136841 2391.139893 156.149307 4587.540039 161.960846 3284.879883 162.075607 4682.109863 162.111847 5234.680176 165.006546 4531.580078 170.16507 23257.039062 171.169189 2598.840088 174.075928 260262.78125 175.060104 24888.689453 179.971359 22193.070312 183.017273 3829.030029 189.095703 2578.889893 199.19194 4652.850098 216.087357 2517.639893 227.222656 3956.23999 234.076157 1568.939941 234.097443 69969.5 234.134003 173329.5 234.150757 11221.980469 234.183044 1610.449951 END IONS BEGIN IONS TITLE=CCMSLIB00017390786 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390786 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390786 SCANS=35000 51.306671 927.460022 57.034359 1156.300049 58.06609 1064.569946 60.078819 1644.540039 60.081612 18095.339844 65.758324 1075.920044 69.307762 1134.75 85.028954 13367.339844 92.548233 2391.77002 92.553802 2331.820068 102.091667 16582.320312 103.039291 49874.398438 103.046204 1877.410034 110.54998 985.849976 119.250328 1265.0 121.965851 1370.670044 124.776741 1092.280029 129.290848 976.710022 138.982208 1589.540039 138.992386 12653.950195 162.008713 4005.639893 162.112396 261333.40625 162.127014 12608.639648 END IONS BEGIN IONS TITLE=CCMSLIB00017390787 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390787 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390787 SCANS=35001 56.830002 3384.23999 57.03437 30127.320312 58.066422 29987.580078 59.074139 15402.19043 60.081619 684031.8125 61.02916 3669.360107 61.503941 3150.030029 77.718338 3092.389893 82.300613 3210.51001 84.045013 9863.379883 84.960152 29117.580078 85.024902 13258.070312 85.028961 614219.875 91.721367 3089.699951 92.549057 13518.019531 94.754753 3962.949951 102.055367 29908.630859 102.086433 9717.240234 102.09169 604726.5625 102.970779 5053.759766 103.025177 13709.80957 103.02845 10708.830078 103.034027 37335.148438 103.039307 1990424.25 103.05352 12587.490234 116.972267 5995.560059 117.979561 3706.790039 121.049767 15935.179688 148.115829 4985.72998 154.133774 5256.540039 162.052048 10107.0 162.075607 28779.849609 162.084351 50465.53125 162.090134 47845.230469 162.112305 8542798.0 162.134232 37679.859375 162.140961 56358.03125 162.165115 12454.780273 162.178864 3881.379883 165.72702 4024.51001 170.573486 4508.120117 END IONS BEGIN IONS TITLE=CCMSLIB00017390788 PEPMASS=552.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3a, 7a, 12b_Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26-,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-BNRMMRRQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390788 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390788 SCANS=35002 53.204651 18177.039062 55.054619 27666.130859 60.08131 83331.617188 65.809181 24744.410156 79.054543 24247.390625 81.07045 34975.199219 84.853844 24374.439453 85.028633 497401.78125 85.412498 26267.919922 93.070084 47492.910156 95.085777 42665.640625 105.070152 60675.070312 107.085648 76086.226562 119.08596 51786.179688 123.093323 26259.529297 129.069321 32857.570312 131.086182 41808.191406 144.102509 33193.371094 145.101379 80983.40625 157.049576 36637.800781 159.117493 71611.007812 161.132812 32412.75 168.3591 25217.550781 178.983322 32921.929688 185.133072 35414.691406 199.148605 34151.378906 213.165131 42775.25 231.985153 36662.859375 439.284882 146908.53125 552.38855 396843.03125 END IONS BEGIN IONS TITLE=CCMSLIB00017390789 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=DL-carnitine hydrochloride_dopamine hydrochloride (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H24N2O4/c1-17(2,3)10-12(18)9-15(21)16-7-6-11-4-5-13(19)14(20)8-11/h4-5,8,12,18H,6-7,9-10H2,1-3H3,(H2-,16,19,20,21)/p+1 INCHIAUX=TXTACWZXEOZVLK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390789 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390789 SCANS=35003 61.584629 105914.226562 68.369827 103083.617188 75.563087 92267.757812 79.491386 91017.46875 79.695419 100834.59375 84.044983 234620.453125 85.028793 285178.40625 88.112289 130340.382812 91.054314 955614.375 99.099083 111892.390625 101.570923 119291.953125 102.055054 4986155.5 102.09182 131588.875 119.049187 884631.5 120.010788 101114.289062 125.048553 114238.578125 130.159195 932732.8125 137.059784 4415199.0 164.137833 116227.070312 214.096542 116843.539062 230.470581 133923.4375 238.107712 8310909.0 238.132263 253921.171875 297.180176 764373.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390790 PEPMASS=281.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=DL-carnitine hydrochloride_Tyramine (known isomers: 0; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H24N2O3/c1-17(2,3)11-14(19)10-15(20)16-9-8-12-4-6-13(18)7-5-12/h4-7,14,19H,8-11H2,1-3H3,(H-,16,18,20)/p+1 INCHIAUX=KPDJJNNIWNBMPG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390790 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390790 SCANS=35004 54.436829 1011734.4375 60.081322 1464070.125 67.522743 988394.75 73.867119 1016358.625 84.044388 2779062.25 85.028587 2008112.125 91.054337 2920579.0 93.06987 5692582.0 99.811211 1090480.0 102.048187 2529821.0 102.055054 61326188.0 102.091537 1456979.0 103.054169 2661047.25 121.057907 933823.5625 121.06488 69228384.0 127.080338 1305676.25 129.734161 1180731.5 152.256454 1503496.625 211.21991 1210014.375 222.090576 2326999.25 222.094833 1272148.0 222.112701 71468696.0 281.186676 6438909.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390799 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3-Phenyllactic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)[C@@H](O)Cc1ccccc1 INCHI=InChI=1S/C16H23NO5/c1-17(2,3)11-13(10-15(19)20)22-16(21)14(18)9-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13?,14-/m0/s1 INCHIAUX=IDRCQWFXGNGKAR-KZUDCZAMSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390799 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390799 SCANS=35013 50.536011 1156.560059 51.79818 1176.439941 54.481918 1268.109985 60.081612 9797.910156 64.6614 1326.810059 79.05468 4856.049805 85.028732 6004.72998 92.54734 3417.669922 92.553001 2141.47998 99.077454 1417.089966 102.091591 9272.639648 103.039436 20100.480469 103.047531 1633.050049 103.054527 36185.699219 107.0494 22803.949219 109.338333 1439.73999 121.065117 2691.100098 123.091362 2763.629883 129.101929 2104.51001 131.039108 2327.469971 131.049072 57875.238281 131.05719 862.01001 131.059326 1732.819946 140.878433 1489.26001 149.05957 32321.009766 162.112228 132614.84375 163.432098 1543.699951 175.0634 1976.839966 188.06842 1735.52002 247.135147 1854.119995 282.07547 4393.069824 295.251617 1705.52002 310.107971 3894.870117 310.125366 7344.970215 310.164001 222725.953125 END IONS BEGIN IONS TITLE=CCMSLIB00017390800 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390800 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390800 SCANS=35014 55.615089 3616.610107 57.034321 76786.882812 58.063179 10827.990234 58.066341 106046.921875 59.07412 41552.558594 60.081612 1839684.125 60.087879 12591.5 61.029251 16250.950195 64.388451 4334.22998 67.968887 3486.810059 70.456581 3977.75 84.960136 30772.580078 85.028961 1825613.875 85.03952 10150.070312 87.326859 4612.799805 92.551872 22880.880859 102.091721 1891886.125 102.970703 6029.810059 103.024918 38755.761719 103.028061 22096.720703 103.039307 6030564.0 103.053719 35213.140625 103.057793 17167.080078 116.972618 4262.450195 117.979347 4658.069824 120.980698 6009.140137 121.049683 18980.970703 143.99733 10799.629883 154.133759 10040.820312 161.116043 10387.820312 162.051315 9078.219727 162.060516 13436.849609 162.084 143805.046875 162.089645 96877.953125 162.112289 22373328.0 162.133896 157767.421875 162.140457 152406.9375 162.148575 64583.140625 162.156479 31741.789062 162.165222 18593.730469 162.170685 11650.290039 162.323776 7276.649902 162.37915 7183.410156 163.118225 9270.089844 170.164886 8538.530273 END IONS BEGIN IONS TITLE=CCMSLIB00017390801 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390801 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390801 SCANS=35015 50.632408 999.679993 54.630589 1196.300049 57.034351 6046.709961 58.063259 1965.430054 58.066368 8712.55957 59.071239 1427.290039 59.07412 3919.47998 60.08165 151689.46875 60.084 2977.110107 61.029209 1556.02002 62.671501 1102.339966 77.1492 1272.22998 83.009483 1263.390015 84.960281 14770.120117 85.029007 122179.570312 86.097069 1509.01001 92.551582 2562.320068 102.084686 2529.800049 102.091759 125252.90625 102.970741 5989.100098 103.039383 422263.6875 103.057877 1696.170044 116.972122 2672.149902 120.981117 2534.899902 121.04995 4019.550049 143.996399 3973.679932 144.065994 1521.630005 151.858795 1552.73999 154.134094 2889.98999 162.068802 2054.600098 162.083923 13315.94043 162.112366 1842570.5 162.134552 9015.519531 162.140945 9658.769531 170.165344 1559.160034 END IONS BEGIN IONS TITLE=CCMSLIB00017390804 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_octanol (known isomers: 0; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-6-7-8-9-10-11-12-21-17(20)13-16(22-15(2)19)14-18(3,4)5/h16H,6-14H2,1-5H3/q+1 INCHIAUX=JLGHNTACPJLSJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390804 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390804 SCANS=35018 56.013962 8385.030273 58.06601 14579.959961 60.08173 1525.51001 60.55196 1734.849976 69.070534 6025.810059 70.066032 1635.660034 70.903816 1885.119995 72.044937 4045.47998 72.08152 12374.959961 74.060692 4256.100098 79.060921 2230.209961 83.086121 3634.610107 84.040337 1577.920044 84.04493 41626.960938 84.081421 4353.970215 84.355598 1647.48999 86.060539 12416.919922 86.096931 3325.47998 87.044594 607558.9375 87.055489 3583.439941 92.55217 5864.759766 95.885048 1654.869995 100.075989 2571.379883 102.055267 3727.75 102.091568 2738.290039 104.071037 2536.360107 105.070213 16547.289062 122.084503 3014.719971 123.091873 14023.620117 127.050102 17330.400391 129.102112 10124.25 130.049347 2191.850098 130.105804 1657.209961 132.101608 2156.580078 139.050751 2181.399902 139.966751 4615.089844 141.065598 1691.420044 143.044968 25799.800781 144.101929 3103.949951 154.060684 6948.779785 155.045883 3071.959961 155.081375 3805.48999 157.319122 1660.109985 167.081223 6596.810059 167.997284 14661.950195 169.001617 11268.769531 169.096985 3086.699951 170.190201 7184.120117 173.055756 12213.200195 181.155548 1799.650024 182.0923 77375.898438 182.108917 2602.810059 183.076279 326514.25 184.082108 2697.290039 185.092926 3205.080078 193.09761 3147.919922 195.112625 42525.21875 196.115417 5391.799805 199.040024 4046.840088 200.042557 6006.77002 200.083939 4525.470215 200.102798 107687.59375 211.107224 18173.990234 214.121994 1857.079956 224.917816 2020.910034 227.034332 2623.129883 228.03717 5972.890137 228.097534 163732.359375 228.130997 2745.600098 230.187454 4169.470215 230.21109 135935.15625 245.049072 2117.139893 246.205887 5271.189941 246.572388 3064.73999 252.912537 5401.25 255.133255 7772.740234 256.164398 7826.029785 256.226135 6375.629883 257.166382 1866.920044 270.922638 2273.709961 297.971191 2857.620117 298.175354 16917.019531 316.111053 7853.930176 316.187317 11890.139648 316.247681 638042.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017390805 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_octanol (known isomers: 0; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-6-7-8-9-10-11-12-21-17(20)13-16(22-15(2)19)14-18(3,4)5/h16H,6-14H2,1-5H3/q+1 INCHIAUX=JLGHNTACPJLSJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390805 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390805 SCANS=35019 56.388592 29209.939453 57.034271 112227.921875 57.070751 1015135.875 60.081619 331000.6875 61.46505 33895.378906 71.086243 1094189.875 79.663353 36877.699219 84.081268 208098.90625 85.006577 29611.310547 85.008698 39131.128906 85.01825 176523.125 85.020432 122725.09375 85.028976 26326038.0 85.037498 159814.890625 85.039597 222289.9375 85.042633 58874.640625 87.376747 32045.910156 92.549217 80081.679688 129.078445 50826.078125 144.101593 214496.625 145.049408 9426802.0 197.153519 562065.875 204.122421 57974.210938 221.899155 42637.570312 250.471756 42242.050781 256.226746 844580.75 257.173553 507630.34375 301.516571 40339.96875 316.247772 15517316.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390806 PEPMASS=346.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,9-nonanediol (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCCCCCCO)C[N+](C)(C)C INCHI=InChI=1S/C18H36NO5/c1-16(21)24-17(15-19(2,3)4)14-18(22)23-13-11-9-7-5-6-8-10-12-20/h17,20H,5-15H2,1-4H3/q+1 INCHIAUX=KHMOLOQWIJCCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390806 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390806 SCANS=35020 55.055099 1009510.125 57.03426 38083.210938 57.070789 212789.640625 58.06321 75479.039062 58.06596 1339276.125 58.068859 64589.140625 59.073769 439610.84375 60.08168 303513.15625 63.2761 29844.740234 65.916206 36387.949219 67.054993 65533.511719 69.070587 3004238.5 70.21888 37320.570312 81.070717 43780.378906 83.081078 77725.203125 83.086067 1643748.5 84.081253 142556.875 85.028923 13018867.0 85.039307 53067.691406 85.430283 35980.171875 85.65744 39993.289062 86.56321 42765.488281 90.771606 35735.210938 92.54731 63092.300781 92.553413 109343.9375 97.101669 137231.296875 100.076134 132430.578125 102.492264 38990.488281 104.062782 59008.058594 125.132439 155428.953125 129.078156 54099.21875 129.102112 296845.625 130.065277 158544.328125 130.105988 97120.84375 131.049103 745059.5625 131.068604 134832.390625 132.056519 350474.1875 143.142853 618699.125 144.102264 147713.796875 145.049332 4348561.0 153.101746 73785.15625 160.05159 505343.5 186.107697 60570.589844 190.935623 62265.320312 204.122864 72733.789062 218.929901 307501.59375 227.163864 179533.078125 229.134216 86605.367188 230.136429 269095.46875 274.192078 59252.75 275.194641 306504.1875 286.237183 540703.0625 286.955505 1574751.125 287.184509 224333.765625 346.029083 3773420.0 346.258057 11959708.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390807 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_ethanolamine (known isomers: 0; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCN)C[N+](C)(C)C INCHI=InChI=1S/C11H23N2O4/c1-9(14)17-10(8-13(2,3)4)7-11(15)16-6-5-12/h10H,5-8,12H2,1-4H3/q+1 INCHIAUX=XSBUKQPYKYXYIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390807 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390807 SCANS=35021 60.08139 3422.699951 62.12162 1001.440002 83.060959 7590.379883 92.548569 4518.759766 106.1278 1150.300049 107.060692 12072.969727 112.005142 1300.829956 112.07589 5437.830078 123.091843 5036.390137 124.068466 3141.100098 124.087021 594149.8125 124.106033 4693.140137 128.070724 4435.180176 129.102112 3016.860107 145.301498 1347.0 148.086685 34887.960938 155.08075 1497.51001 155.974075 1723.290039 165.113205 17721.839844 165.125107 1866.449951 177.971451 2389.52002 189.113235 10017.459961 195.984283 1716.930054 201.078201 2120.090088 201.123352 4170.689941 202.082733 3905.189941 206.139969 12054.019531 217.683228 1318.609985 223.929825 1854.51001 228.093582 2883.189941 229.101059 4580.879883 230.14064 1824.180054 247.111725 5747.649902 247.166702 11453.019531 247.245438 2200.449951 END IONS BEGIN IONS TITLE=CCMSLIB00017390808 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC1CCCN1)C[N+](C)(C)C INCHI=InChI=1S/C14H27N2O4/c1-11(17)20-13(9-16(2,3)4)8-14(18)19-10-12-6-5-7-15-12/h12-13,15H,5-10H2,1-4H3/q+1 INCHIAUX=LJMVFPJOQJZMEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390808 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390808 SCANS=35022 51.705971 13398.980469 54.299271 14465.910156 54.489651 16327.580078 56.146999 16263.259766 58.063221 29576.150391 58.065929 391859.125 59.073738 100163.84375 60.515251 15258.580078 64.002289 14605.610352 64.637611 15859.269531 77.213448 15654.509766 84.081596 17507.929688 85.193443 18481.890625 92.550613 43754.28125 100.106163 28130.679688 100.112427 360564.34375 100.585876 19304.849609 102.054703 15330.980469 109.022743 17207.880859 137.448807 21042.560547 144.078644 35059.449219 144.1017 6286731.5 158.117249 381607.15625 175.89856 20215.890625 184.132858 54759.160156 227.014938 22350.759766 228.122421 114032.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017390809 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_L-borneol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H34NO4/c1-13(21)23-15(12-20(5,6)7)11-17(22)24-16-10-14-8-9-19(16,4)18(14,2)3/h14-16H,8-12H2,1-7H3/q+1/t14?,15?,16-,19?/m1/s1 INCHIAUX=IXNFDINAQNMGCQ-SIBBFIEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390809 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390809 SCANS=35023 53.039452 1643.819946 57.070621 3271.600098 58.06596 12409.099609 59.073929 3014.090088 60.0816 49345.21875 60.084068 1004.090027 60.08466 1796.0 60.766811 1631.369995 67.054932 13924.759766 67.529617 1496.579956 69.070511 4964.390137 70.831017 1619.349976 71.453087 1784.609985 76.397346 1670.540039 79.054832 12419.959961 81.070473 496590.375 81.080383 2611.070068 83.050049 2442.98999 84.081284 8129.959961 85.028954 448245.125 85.039612 2920.409912 85.060669 2316.439941 86.097031 1909.709961 92.552521 4441.169922 95.081284 2047.439941 95.085938 111570.976562 109.10157 6512.52002 123.091759 6431.25 124.094421 3003.449951 129.102173 21215.800781 137.132324 517930.875 144.101746 48647.910156 145.049393 111587.773438 167.080765 2515.47998 183.532715 1891.359985 195.111862 2947.659912 200.203568 1918.550049 204.122803 499512.125 212.178879 1811.22998 218.124344 3079.040039 251.211914 9278.379883 277.227539 11034.870117 279.242889 22572.460938 280.224915 10372.620117 291.543945 2160.820068 292.993103 1703.25 310.16626 3298.179932 310.245087 2438.919922 322.284973 9407.959961 324.178223 3492.879883 340.211273 84969.359375 340.247437 1275680.0 340.332764 8391.419922 END IONS BEGIN IONS TITLE=CCMSLIB00017390810 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_L-borneol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H34NO4/c1-13(21)23-15(12-20(5,6)7)11-17(22)24-16-10-14-8-9-19(16,4)18(14,2)3/h14-16H,8-12H2,1-7H3/q+1/t14?,15?,16-,19?/m1/s1 INCHIAUX=IXNFDINAQNMGCQ-SIBBFIEHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390810 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390810 SCANS=35024 52.396561 1179.97998 54.3536 1171.459961 55.864639 1289.969971 58.06599 151006.828125 58.070278 3119.459961 59.073811 25111.740234 60.871288 1265.209961 63.00161 1467.349976 68.470253 1357.380005 69.256683 1315.459961 76.659927 1605.73999 84.081146 2253.870117 85.060661 1830.910034 88.362801 1633.420044 90.475594 1342.52002 92.546982 3541.75 92.553413 6190.120117 104.830498 1679.01001 110.154358 1673.98999 123.092278 1771.199951 129.102158 13029.009766 141.195969 1485.23999 144.10173 3456.360107 147.386353 1683.319946 195.11235 2439.379883 202.107208 13092.650391 203.929993 2168.22998 215.076111 3302.090088 224.200912 5512.259766 237.428284 1572.939941 340.247681 603354.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017390811 PEPMASS=358.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-bromophenol (known isomers: 2; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1cccc(Br)c1)C[N+](C)(C)C INCHI=InChI=1S/C15H21BrNO4/c1-11(18)20-14(10-17(2,3)4)9-15(19)21-13-7-5-6-12(16)8-13/h5-8,14H,9-10H2,1-4H3/q+1 INCHIAUX=JBHKQYQPEFFFMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390811 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390811 SCANS=35025 58.063251 4708.069824 58.065971 66994.1875 59.073669 4962.790039 59.741539 8153.97998 59.89806 2825.159912 60.08157 55355.011719 68.022881 5459.069824 68.02639 72137.851562 70.06559 5365.970215 72.04525 3884.560059 77.039513 3874.560059 84.045082 4164.22998 84.081329 94549.976562 85.02887 9199.919922 86.096786 7471.430176 92.547173 7628.100098 92.552887 11531.709961 95.085632 8767.549805 98.096649 4292.080078 103.05452 15043.830078 104.062347 69413.382812 108.080811 3885.98999 109.101349 4534.140137 112.075844 12611.849609 115.054451 7654.899902 116.062378 26829.539062 118.041443 23851.199219 122.083763 4290.390137 123.091469 42691.101562 124.0951 7942.109863 127.086418 6443.870117 129.102325 41354.839844 130.948654 3709.060059 131.049057 399247.4375 131.059204 8725.490234 132.056854 522642.125 137.041595 3788.679932 139.085846 3934.850098 142.948959 57183.761719 143.117599 4491.209961 144.101761 33542.339844 145.028427 15652.639648 154.948441 17462.640625 159.076569 6002.859863 160.051666 754043.5 167.082108 3639.689941 169.096649 5085.649902 170.943741 241061.0625 171.149582 5491.910156 172.959503 24474.5 181.060699 5866.370117 182.955658 51109.671875 182.980118 106136.40625 192.112823 8301.379883 192.964417 5965.600098 195.112808 5980.930176 196.169357 17225.730469 196.959412 28119.240234 198.087341 4516.740234 198.184097 4807.540039 210.184357 7681.390137 210.97583 7238.259766 214.117935 3688.810059 226.117828 25756.070312 229.072571 5115.589844 238.919205 27226.939453 238.929779 24471.880859 238.969788 3790718.75 239.009689 15188.540039 239.020279 22787.580078 239.035126 11214.0 257.159821 16038.280273 258.126617 5220.819824 267.207397 6465.109863 269.22168 73689.328125 270.127411 5720.140137 283.143066 8339.429688 283.238007 13636.259766 284.147797 40269.410156 285.008881 14047.0 285.153992 10925.830078 295.203888 6280.5 295.237305 63988.488281 297.225922 2673.060059 297.25296 179829.09375 298.043152 117375.742188 298.079163 5350.720215 298.16394 7097.959961 298.990509 83333.382812 299.173767 20006.410156 299.204712 5566.049805 299.240356 13080.839844 300.108704 5631.390137 300.178375 48884.53125 326.279327 5672.350098 329.147247 14297.969727 340.208923 29872.970703 340.29538 59761.019531 358.064148 675634.9375 358.183533 25730.720703 358.219025 282874.96875 358.310577 5410.490234 END IONS BEGIN IONS TITLE=CCMSLIB00017390812 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_L-menthol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H36NO4/c1-13(2)17-9-8-14(3)10-18(17)24-19(22)11-16(23-15(4)21)12-20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/q+1/t14-,16?,17+,18-/m1/s1 INCHIAUX=GEYJPFMIHAIWAM-HMONXNITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390812 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390812 SCANS=35026 53.039379 5600.310059 54.648788 2871.669922 55.055111 312023.40625 55.05743 3511.449951 55.057961 4229.589844 57.034431 15955.05957 57.0686 2474.110107 57.070759 26228.660156 58.066051 17583.529297 60.081589 49874.761719 65.107452 3184.050049 67.055023 7303.430176 69.07061 176502.296875 69.073738 3032.800049 70.38205 2620.679932 70.514847 3014.01001 71.086082 12708.969727 81.070503 9498.660156 83.086121 353735.15625 83.089951 6919.009766 84.08139 38672.570312 85.003227 3069.939941 85.009407 4425.310059 85.015129 12173.099609 85.018227 23905.039062 85.02047 20405.970703 85.028969 4039251.0 85.037537 25246.839844 85.03965 36577.269531 85.045776 6504.390137 85.564087 4865.450195 85.799637 2770.449951 87.279373 3286.110107 92.54924 15372.730469 97.101601 173509.1875 103.039383 12505.570312 117.641373 3561.540039 127.053307 3394.459961 129.078583 13492.080078 129.102203 9557.330078 144.101715 49114.210938 145.026001 4836.109863 145.049408 1142786.75 145.072876 5752.759766 167.768829 3476.459961 195.112381 18704.519531 204.122665 11482.160156 217.042435 3220.02002 223.169144 51594.699219 226.155411 9625.30957 269.02832 6975.439941 271.025635 6751.629883 281.256744 6707.459961 282.242249 124320.226562 283.189972 51927.089844 284.221161 4350.279785 324.302795 4678.569824 333.685638 7151.350098 342.263367 1976217.75 342.350555 14632.049805 342.693451 4934.060059 END IONS BEGIN IONS TITLE=CCMSLIB00017390813 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_L-menthol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H36NO4/c1-13(2)17-9-8-14(3)10-18(17)24-19(22)11-16(23-15(4)21)12-20(5,6)7/h13-14,16-18H,8-12H2,1-7H3/q+1/t14-,16?,17+,18-/m1/s1 INCHIAUX=GEYJPFMIHAIWAM-HMONXNITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390813 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390813 SCANS=35027 53.35508 5964.040039 55.05513 8295.379883 57.070518 6543.180176 58.06599 1262250.125 59.070969 13376.959961 59.073811 191959.3125 65.536636 7017.649902 74.925957 6925.75 75.263344 6667.950195 81.070732 6973.640137 83.086487 10547.589844 84.081284 9590.349609 85.029083 25015.849609 85.564827 16997.289062 92.547699 20106.419922 92.553993 20584.609375 128.207672 8709.040039 129.102295 10849.94043 144.09024 11934.410156 144.101837 394926.71875 144.113785 8935.5 195.112839 10721.040039 215.018753 7126.370117 226.156189 11785.269531 239.213043 9405.389648 253.225784 9381.370117 267.242737 22088.119141 279.242706 11242.240234 281.258057 30083.929688 282.242523 34260.5 291.237122 8748.740234 342.151794 12648.209961 342.263306 5210822.5 342.350861 36584.019531 342.715179 15854.339844 END IONS BEGIN IONS TITLE=CCMSLIB00017390814 PEPMASS=258.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-buten-1-ol (known isomers: 2; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C13H24NO4/c1-6-7-8-17-13(16)9-12(18-11(2)15)10-14(3,4)5/h6-7,12H,8-10H2,1-5H3/q+1 INCHIAUX=CBOPJUOMVHILCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390814 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390814 SCANS=35028 50.145191 44138.539062 50.964291 51424.121094 53.039471 105195.90625 55.053162 55358.539062 55.055099 1996317.75 56.050331 169820.59375 58.065979 43057488.0 58.07188 249222.296875 59.071411 201437.375 59.073769 8073346.5 60.081589 245489.625 61.028351 58544.519531 62.358589 49912.058594 64.550369 385248.0625 67.211319 55330.609375 69.070473 320017.53125 84.081352 894570.3125 84.929939 63926.019531 85.023643 135592.53125 85.028954 7575793.5 86.096802 92801.953125 89.107903 75980.632812 92.546631 113990.820312 92.552963 208153.296875 95.413902 61587.628906 97.101723 234425.515625 112.075912 178055.90625 115.086441 79750.28125 123.091583 110709.78125 129.078491 243400.90625 129.102081 124915.1875 136.40596 61877.660156 139.075256 2863840.75 139.084488 57317.878906 142.133545 196933.875 143.117432 325215.90625 144.101746 16040216.0 145.049332 1110082.875 160.144089 73658.867188 167.081711 79150.34375 187.191666 183222.28125 195.113113 83212.476562 196.114594 98094.851562 197.117615 312992.96875 198.148254 516177.03125 199.095749 761245.5 227.102814 184364.265625 258.087524 130887.203125 258.09845 74868.242188 258.147705 904168.1875 258.163055 1869909.75 258.173615 3017485.75 258.206024 167955712.0 258.249908 983981.0625 258.262787 1085607.125 258.279327 425998.25 258.309357 112094.546875 260.224945 82788.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017390815 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_piperidin-4-ol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC1CCNCC1)C[N+](C)(C)C INCHI=InChI=1S/C14H27N2O4/c1-11(17)19-13(10-16(2,3)4)9-14(18)20-12-5-7-15-8-6-12/h12-13,15H,5-10H2,1-4H3/q+1 INCHIAUX=HZQGLSAYYSYHGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390815 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390815 SCANS=35029 51.705971 13398.980469 54.299271 14465.910156 54.489651 16327.580078 56.146999 16263.259766 58.063221 29576.150391 58.065929 391859.125 59.073738 100163.84375 60.515251 15258.580078 64.002289 14605.610352 64.637611 15859.269531 77.213448 15654.509766 84.081596 17507.929688 85.193443 18481.890625 92.550613 43754.28125 100.106163 28130.679688 100.112427 360564.34375 100.585876 19304.849609 102.054703 15330.980469 109.022743 17207.880859 137.448807 21042.560547 144.078644 35059.449219 144.1017 6286731.5 158.117249 381607.15625 175.89856 20215.890625 184.132858 54759.160156 227.014938 22350.759766 228.122421 114032.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017390816 PEPMASS=258.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_methallyl-alcohol (known isomers: 2; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)COC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C13H24NO4/c1-10(2)9-17-13(16)7-12(18-11(3)15)8-14(4,5)6/h12H,1,7-9H2,2-6H3/q+1 INCHIAUX=SOUOANFBZNCYNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390816 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390816 SCANS=35030 50.145191 44138.539062 50.964291 51424.121094 53.039471 105195.90625 55.053162 55358.539062 55.055099 1996317.75 56.050331 169820.59375 58.065979 43057488.0 58.07188 249222.296875 59.071411 201437.375 59.073769 8073346.5 60.081589 245489.625 61.028351 58544.519531 62.358589 49912.058594 64.550369 385248.0625 67.211319 55330.609375 69.070473 320017.53125 84.081352 894570.3125 84.929939 63926.019531 85.023643 135592.53125 85.028954 7575793.5 86.096802 92801.953125 89.107903 75980.632812 92.546631 113990.820312 92.552963 208153.296875 95.413902 61587.628906 97.101723 234425.515625 112.075912 178055.90625 115.086441 79750.28125 123.091583 110709.78125 129.078491 243400.90625 129.102081 124915.1875 136.40596 61877.660156 139.075256 2863840.75 139.084488 57317.878906 142.133545 196933.875 143.117432 325215.90625 144.101746 16040216.0 145.049332 1110082.875 160.144089 73658.867188 167.081711 79150.34375 187.191666 183222.28125 195.113113 83212.476562 196.114594 98094.851562 197.117615 312992.96875 198.148254 516177.03125 199.095749 761245.5 227.102814 184364.265625 258.087524 130887.203125 258.09845 74868.242188 258.147705 904168.1875 258.163055 1869909.75 258.173615 3017485.75 258.206024 167955712.0 258.249908 983981.0625 258.262787 1085607.125 258.279327 425998.25 258.309357 112094.546875 260.224945 82788.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017390817 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-methylbenzyl-alcohol (known isomers: 0; isobaric peaks: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCc1ccc(C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C17H26NO4/c1-13-6-8-15(9-7-13)12-21-17(20)10-16(22-14(2)19)11-18(3,4)5/h6-9,16H,10-12H2,1-5H3/q+1 INCHIAUX=PBQQDSFEMPPWGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390817 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390817 SCANS=35031 51.023762 40400.25 58.06596 161753.421875 60.081612 325352.21875 60.38549 43616.898438 77.039032 91980.09375 79.054863 759095.75 84.081306 156392.4375 85.029137 481804.0 92.548264 202070.0625 95.049622 214443.4375 103.054497 670616.0 104.051781 56466.378906 105.0392 66449.757812 105.051468 139536.84375 105.055511 487382.28125 105.058456 386915.25 105.070168 61551156.0 105.081848 286416.21875 105.084976 396327.25 105.09333 94387.578125 105.097443 70411.117188 124.075867 155275.015625 128.006165 49086.671875 129.07872 58730.078125 134.096008 78171.460938 144.101929 423550.15625 145.04924 74100.59375 152.070435 518500.875 152.106964 103814.023438 164.142899 320668.03125 172.065933 62023.128906 196.144531 140295.15625 204.123169 245281.96875 206.091187 67741.023438 211.561844 50255.359375 217.812271 57393.390625 237.134445 100750.0625 248.164261 833201.3125 308.185059 10122805.0 308.215851 328165.53125 308.258972 308278.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390818 PEPMASS=308.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-methylbenzyl-alcohol (known isomers: 0; isobaric peaks: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCc1ccc(C)cc1)C[N+](C)(C)C INCHI=InChI=1S/C17H26NO4/c1-13-6-8-15(9-7-13)12-21-17(20)10-16(22-14(2)19)11-18(3,4)5/h6-9,16H,10-12H2,1-5H3/q+1 INCHIAUX=PBQQDSFEMPPWGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390818 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390818 SCANS=35032 56.270451 1102.180054 57.068329 2020.390015 57.07077 26405.150391 58.065891 3637.889893 60.04525 9235.19043 72.044937 3012.310059 80.948257 2852.669922 83.230057 1630.76001 92.550957 2981.560059 95.08596 1659.140015 98.060188 1472.540039 105.070717 1672.410034 107.086357 1564.660034 111.080727 6532.899902 119.085762 4378.52002 121.065033 1346.0 123.080383 2718.540039 125.059311 1554.849976 127.075302 1388.819946 127.290337 1444.030029 131.085144 1769.800049 133.064545 1290.650024 135.044083 3758.439941 136.075195 2641.879883 137.02356 1968.579956 137.05928 2485.840088 137.095505 6616.52002 139.075317 2857.159912 140.070282 2850.580078 147.080627 3696.620117 147.115906 1904.310059 149.096054 7183.919922 151.075104 13886.990234 161.132462 2066.25 164.069275 1830.949951 165.090485 10721.639648 165.127228 2552.189941 167.027527 1475.859985 173.131882 1662.449951 174.103683 3741.530029 175.074936 6517.430176 177.090714 1471.920044 178.756332 1465.51001 186.211975 1415.0 189.127563 5154.109863 189.308456 1409.170044 190.410049 1578.609985 192.102066 3120.919922 193.086273 12263.009766 196.132919 9051.889648 207.065521 2727.060059 207.137695 44694.160156 224.127808 29046.320312 231.137512 7048.850098 235.132523 134128.515625 237.159241 2149.73999 247.044205 1836.319946 249.147858 1645.329956 252.122757 28471.820312 262.868774 3891.330078 263.126862 52490.71875 280.190002 11539.780273 308.101196 1669.0 308.190247 7610.689941 308.601898 4856.02002 320.945801 2006.280029 END IONS BEGIN IONS TITLE=CCMSLIB00017390819 PEPMASS=356.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,3-pinanediol (known isomers: 1; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC1(C)C(O)CC2CC1C2(C)C)C[N+](C)(C)C INCHI=InChI=1S/C19H34NO5/c1-12(21)24-14(11-20(5,6)7)10-17(23)25-19(4)15-8-13(9-16(19)22)18(15,2)3/h13-16,22H,8-11H2,1-7H3/q+1 INCHIAUX=XVDGLCCJIQDMAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390819 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390819 SCANS=35033 54.72427 2526.52002 55.055111 3134.209961 55.24382 3134.300049 57.034302 2650.939941 58.065971 26812.480469 59.04998 3357.0 59.073959 2899.209961 60.08157 34666.25 60.992611 2539.73999 63.995739 2362.399902 66.23391 2368.780029 67.054947 18161.509766 69.070503 10462.75 70.065826 23359.150391 71.049629 4196.27002 72.045029 6523.600098 74.060738 3092.590088 76.871094 2791.350098 77.670517 2910.389893 79.054802 6674.839844 81.070267 7751.910156 83.086014 6977.189941 83.843231 2615.889893 84.044899 3458.439941 84.081238 23520.199219 85.028923 367660.375 86.097038 13182.459961 89.059509 4361.640137 91.054657 14569.089844 92.547577 7404.740234 92.553719 8919.160156 93.064194 4165.339844 93.070267 127717.523438 95.08593 103642.882812 96.044731 3412.399902 97.065109 18213.859375 97.312477 2379.98999 98.060509 16739.589844 99.377419 3315.449951 100.075996 7078.970215 103.039268 19479.589844 105.070129 7786.120117 107.079803 2011.0 107.085747 93088.070312 109.101349 146941.734375 111.117119 5259.069824 112.076141 7589.759766 113.071037 3745.800049 114.092033 5538.379883 115.08625 4457.419922 119.085426 5144.47998 123.091766 44595.179688 124.075768 5343.930176 124.09539 14777.410156 126.055298 4646.910156 129.101959 25279.259766 135.106094 6516.689941 135.108017 3293.800049 135.116653 190485.609375 142.133652 4228.810059 143.11792 12935.769531 144.101883 40748.289062 144.112442 4339.390137 145.049286 87452.257812 145.060425 4907.279785 145.097183 10766.849609 146.100861 4354.25 153.066086 2703.320068 153.127014 32818.230469 154.04953 6958.009766 155.053421 4045.76001 155.08107 2880.639893 167.081116 5049.609863 169.096909 7768.060059 174.068741 5740.220215 175.02063 5057.200195 175.071762 6300.810059 181.096588 3525.570068 182.128357 4131.799805 183.076172 23537.980469 185.092224 4623.220215 190.04422 12016.219727 194.102966 3057.780029 195.112518 3092.23999 196.107285 13951.0 198.030029 3211.659912 201.206802 4291.910156 204.102463 6249.299805 204.122726 234663.9375 211.106522 24105.810547 212.111023 28754.400391 214.117996 7298.100098 222.087097 4229.839844 225.087494 6522.310059 227.139603 7303.009766 229.049805 3770.719971 237.148911 4631.350098 240.135178 5584.560059 242.151047 4948.470215 243.153137 10438.339844 247.653 7645.259766 253.129578 5760.959961 255.144897 15338.0 279.167603 6278.279785 281.184448 24100.480469 282.131287 3180.370117 285.163055 8257.360352 285.191071 5228.410156 295.030792 3545.280029 295.076935 6493.089844 295.202484 6597.569824 295.237457 3489.26001 296.151276 9609.5 296.221863 10433.549805 297.154175 34062.878906 297.182373 4402.379883 298.162476 8969.0 300.253265 4083.080078 311.233734 5310.890137 324.228638 7417.100098 327.330994 2913.040039 328.196198 5110.240234 338.192505 4258.200195 356.12616 3259.699951 356.203644 249467.0625 356.243713 1160540.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390820 PEPMASS=276.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methoxy-1-propanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C13H26NO5/c1-11(15)19-12(10-14(2,3)4)9-13(16)18-8-6-7-17-5/h12H,6-10H2,1-5H3/q+1 INCHIAUX=HLXFZYUALRKWAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390820 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390820 SCANS=35034 58.065971 164074.28125 58.454849 10523.0 59.073872 10202.929688 60.081558 100161.367188 61.428612 9933.089844 69.377739 9903.259766 69.509506 11750.25 69.982246 10935.660156 70.065788 13533.889648 72.045067 27455.5 73.065498 3591915.75 73.07386 19069.890625 84.045013 27424.669922 84.081337 142025.328125 85.024437 10477.629883 85.028976 278453.96875 86.060204 11042.490234 86.096809 67899.890625 87.421837 11453.339844 92.548264 27199.089844 96.045059 19339.289062 97.049057 13192.179688 99.044403 184181.3125 99.086563 15053.030273 100.076172 16381.150391 108.080994 15662.519531 111.068298 17496.470703 112.075867 214114.890625 113.071609 18269.119141 113.079262 18120.169922 115.086723 36826.53125 117.138542 11869.969727 122.084503 13436.620117 123.091713 179904.890625 124.075684 32374.599609 126.09127 45109.199219 127.087196 11139.790039 129.078476 13773.44043 129.102188 307363.75 130.106689 15118.790039 138.588623 12973.889648 139.0867 22378.769531 140.07019 12539.030273 141.102051 15806.080078 142.134186 25349.460938 143.118286 15410.919922 144.101929 112539.171875 145.04982 24348.880859 146.035843 15658.160156 147.256104 12256.75 149.937485 30824.880859 150.056595 12904.009766 153.065536 67515.710938 154.069656 35840.460938 154.086151 48382.109375 155.081207 42966.140625 157.074707 8377.780273 157.085754 537553.625 159.065155 35847.28125 160.052597 31220.230469 163.085968 24911.349609 164.071442 12530.790039 167.081619 32517.669922 167.11705 23835.060547 168.089218 21691.830078 169.0979 19926.929688 169.540649 12341.049805 170.165878 13435.450195 170.340652 12827.5 171.148941 165359.484375 175.026505 16505.130859 175.056656 43045.179688 181.097153 50321.261719 183.076416 14547.339844 187.026367 18040.5 193.097519 18536.699219 195.113007 51687.789062 196.108215 29394.359375 198.123657 28338.279297 207.058105 14442.25 207.076736 94151.710938 209.091568 16660.199219 209.126328 11944.629883 211.622284 15974.299805 215.057877 109714.65625 216.159073 239911.25 217.074875 95974.96875 217.106659 273917.84375 217.126724 21950.050781 218.649826 20323.949219 222.122223 15657.429688 223.107788 17964.589844 224.139725 22532.640625 226.15506 21598.089844 234.002487 12927.419922 236.138672 12360.790039 240.170349 23751.619141 240.653595 24296.849609 246.64415 42081.589844 246.667526 15278.160156 248.101776 90585.15625 252.133072 13240.549805 260.580902 22946.939453 269.19635 12734.570312 276.098846 62386.199219 276.115784 22830.330078 276.180145 3585751.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390821 PEPMASS=356.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,3-pinanediol (known isomers: 1; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC1CC2CC(C2(C)C)C1(C)O)C[N+](C)(C)C INCHI=InChI=1S/C19H34NO5/c1-12(21)24-14(11-20(5,6)7)10-17(22)25-16-9-13-8-15(18(13,2)3)19(16,4)23/h13-16,23H,8-11H2,1-7H3/q+1 INCHIAUX=YZSJAADHTIONBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390821 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390821 SCANS=35035 54.72427 2526.52002 55.055111 3134.209961 55.24382 3134.300049 57.034302 2650.939941 58.065971 26812.480469 59.04998 3357.0 59.073959 2899.209961 60.08157 34666.25 60.992611 2539.73999 63.995739 2362.399902 66.23391 2368.780029 67.054947 18161.509766 69.070503 10462.75 70.065826 23359.150391 71.049629 4196.27002 72.045029 6523.600098 74.060738 3092.590088 76.871094 2791.350098 77.670517 2910.389893 79.054802 6674.839844 81.070267 7751.910156 83.086014 6977.189941 83.843231 2615.889893 84.044899 3458.439941 84.081238 23520.199219 85.028923 367660.375 86.097038 13182.459961 89.059509 4361.640137 91.054657 14569.089844 92.547577 7404.740234 92.553719 8919.160156 93.064194 4165.339844 93.070267 127717.523438 95.08593 103642.882812 96.044731 3412.399902 97.065109 18213.859375 97.312477 2379.98999 98.060509 16739.589844 99.377419 3315.449951 100.075996 7078.970215 103.039268 19479.589844 105.070129 7786.120117 107.079803 2011.0 107.085747 93088.070312 109.101349 146941.734375 111.117119 5259.069824 112.076141 7589.759766 113.071037 3745.800049 114.092033 5538.379883 115.08625 4457.419922 119.085426 5144.47998 123.091766 44595.179688 124.075768 5343.930176 124.09539 14777.410156 126.055298 4646.910156 129.101959 25279.259766 135.106094 6516.689941 135.108017 3293.800049 135.116653 190485.609375 142.133652 4228.810059 143.11792 12935.769531 144.101883 40748.289062 144.112442 4339.390137 145.049286 87452.257812 145.060425 4907.279785 145.097183 10766.849609 146.100861 4354.25 153.066086 2703.320068 153.127014 32818.230469 154.04953 6958.009766 155.053421 4045.76001 155.08107 2880.639893 167.081116 5049.609863 169.096909 7768.060059 174.068741 5740.220215 175.02063 5057.200195 175.071762 6300.810059 181.096588 3525.570068 182.128357 4131.799805 183.076172 23537.980469 185.092224 4623.220215 190.04422 12016.219727 194.102966 3057.780029 195.112518 3092.23999 196.107285 13951.0 198.030029 3211.659912 201.206802 4291.910156 204.102463 6249.299805 204.122726 234663.9375 211.106522 24105.810547 212.111023 28754.400391 214.117996 7298.100098 222.087097 4229.839844 225.087494 6522.310059 227.139603 7303.009766 229.049805 3770.719971 237.148911 4631.350098 240.135178 5584.560059 242.151047 4948.470215 243.153137 10438.339844 247.653 7645.259766 253.129578 5760.959961 255.144897 15338.0 279.167603 6278.279785 281.184448 24100.480469 282.131287 3180.370117 285.163055 8257.360352 285.191071 5228.410156 295.030792 3545.280029 295.076935 6493.089844 295.202484 6597.569824 295.237457 3489.26001 296.151276 9609.5 296.221863 10433.549805 297.154175 34062.878906 297.182373 4402.379883 298.162476 8969.0 300.253265 4083.080078 311.233734 5310.890137 324.228638 7417.100098 327.330994 2913.040039 328.196198 5110.240234 338.192505 4258.200195 356.12616 3259.699951 356.203644 249467.0625 356.243713 1160540.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390822 PEPMASS=408.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_6-bromo-2-naphthol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc2cc(Br)ccc2c1)C[N+](C)(C)C INCHI=InChI=1S/C19H23BrNO4/c1-13(22)24-18(12-21(2,3)4)11-19(23)25-17-8-6-14-9-16(20)7-5-15(14)10-17/h5-10,18H,11-12H2,1-4H3/q+1 INCHIAUX=IYTNPBUVDCSKMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390822 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390822 SCANS=35036 57.58173 2546.310059 58.06572 9787.990234 59.07346 4158.299805 60.081581 49954.449219 68.026192 12133.070312 68.029518 2495.379883 69.926117 2728.209961 72.04493 9425.55957 72.244759 8099.419922 75.580231 2571.310059 79.999207 2372.189941 83.013229 4521.330078 84.081306 53179.441406 85.0289 14010.740234 89.512497 2706.050049 92.550407 21542.269531 102.046547 13684.700195 112.075981 5514.439941 123.09166 3917.449951 124.075737 3500.23999 126.036781 5519.140137 126.046341 153055.15625 129.102509 6788.810059 139.054642 2556.030029 143.081528 11198.5 144.056747 97457.828125 152.061691 5060.029785 153.069611 38732.839844 154.077454 206563.921875 154.090363 5916.47998 160.050888 5030.430176 165.069595 83206.671875 166.077423 255003.71875 168.045547 3609.639893 168.056656 149261.328125 168.071365 5302.839844 169.06398 5527.450195 180.9646 7052.120117 181.064453 868711.75 181.097427 5903.669922 182.039093 4284.459961 182.072372 970000.1875 184.087875 3672.620117 192.056686 3103.840088 192.964493 539629.5625 199.970734 2951.77002 204.964081 27311.550781 205.973297 6324.680176 209.059006 12903.320312 210.067169 960934.0625 218.980499 9380.120117 220.937012 3483.959961 220.959213 142476.921875 222.974976 90698.78125 222.996017 6291.399902 228.078598 3581.73999 232.970627 380329.3125 232.995209 24602.179688 234.975876 3653.820068 238.969635 64237.839844 242.979523 17754.189453 244.995163 4313.25 246.97496 81113.953125 258.973663 4984.27002 260.990143 22993.269531 288.918335 27312.960938 288.933197 23280.849609 288.985199 3983607.75 289.038849 21441.419922 289.052277 26001.199219 289.089417 4716.25 306.992828 4252.990234 343.578308 4424.560059 348.058807 104805.34375 349.006439 44994.191406 362.931488 3312.280029 408.079773 731093.3125 408.298523 3076.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390823 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,6-dihydroxyacetophenone (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1cccc(O)c1C(C)=O)C[N+](C)(C)C INCHI=InChI=1S/C17H23NO6/c1-11(19)17-14(21)7-6-8-15(17)24-16(22)9-13(23-12(2)20)10-18(3,4)5/h6-8,13H,9-10H2,1-5H3/p+1 INCHIAUX=HYUPUQHZDYFGLN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390823 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390823 SCANS=35037 52.067829 2822.669922 55.055161 63667.609375 57.070679 5780.930176 61.68541 3349.600098 69.070663 55579.398438 72.081917 3493.080078 79.786148 3876.709961 83.086098 32020.609375 92.049759 12657.860352 92.548027 6287.830078 92.55368 7321.540039 97.101707 20789.859375 109.011047 12125.280273 109.693413 3442.159912 110.019341 3681.27002 111.117729 4516.720215 112.288673 3046.169922 124.021553 26457.320312 129.102478 3489.47998 135.013596 35184.339844 136.021484 33085.421875 140.982651 5210.200195 152.814468 3683.530029 163.03363 4553.009766 165.054306 10517.150391 165.762177 3973.459961 167.963852 19465.820312 167.9935 3297403.0 168.023605 22245.25 181.971985 11055.030273 222.112366 9359.55957 235.793854 4212.149902 244.090179 4844.689941 320.149841 100203.789062 338.160095 1719123.0 338.24469 11021.669922 END IONS BEGIN IONS TITLE=CCMSLIB00017390824 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_heptanol (known isomers: 0; isobaric peaks: 3) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-20-16(19)12-15(21-14(2)18)13-17(3,4)5/h15H,6-13H2,1-5H3/q+1 INCHIAUX=NAMLDGVSHROGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390824 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390824 SCANS=35038 53.947201 40410.488281 55.05497 46917.480469 57.034309 78369.992188 57.067848 73376.070312 57.070709 1771408.125 59.408119 43483.261719 60.081551 345786.875 63.829971 43212.851562 67.387039 47502.160156 72.911667 41938.808594 73.735817 52184.191406 77.719048 50386.511719 78.910583 41254.320312 84.081459 157622.0 85.018272 182992.59375 85.028923 24810356.0 85.039597 173667.453125 92.547256 51140.96875 92.552269 124503.523438 103.03949 81231.117188 129.078293 72414.570312 131.20755 51244.398438 135.295425 47893.828125 144.1017 200603.609375 145.049347 8315307.5 183.137726 679562.625 242.210968 730519.125 243.158691 592831.8125 280.971252 51787.800781 302.231873 12975640.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390825 PEPMASS=408.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_7-bromo-2-naphthol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc2ccc(Br)cc2c1)C[N+](C)(C)C INCHI=InChI=1S/C19H23BrNO4/c1-13(22)24-18(12-21(2,3)4)11-19(23)25-17-8-6-14-5-7-16(20)9-15(14)10-17/h5-10,18H,11-12H2,1-4H3/q+1 INCHIAUX=CIHMIDHSLSOJJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390825 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390825 SCANS=35039 57.58173 2546.310059 58.06572 9787.990234 59.07346 4158.299805 60.081581 49954.449219 68.026192 12133.070312 68.029518 2495.379883 69.926117 2728.209961 72.04493 9425.55957 72.244759 8099.419922 75.580231 2571.310059 79.999207 2372.189941 83.013229 4521.330078 84.081306 53179.441406 85.0289 14010.740234 89.512497 2706.050049 92.550407 21542.269531 102.046547 13684.700195 112.075981 5514.439941 123.09166 3917.449951 124.075737 3500.23999 126.036781 5519.140137 126.046341 153055.15625 129.102509 6788.810059 139.054642 2556.030029 143.081528 11198.5 144.056747 97457.828125 152.061691 5060.029785 153.069611 38732.839844 154.077454 206563.921875 154.090363 5916.47998 160.050888 5030.430176 165.069595 83206.671875 166.077423 255003.71875 168.045547 3609.639893 168.056656 149261.328125 168.071365 5302.839844 169.06398 5527.450195 180.9646 7052.120117 181.064453 868711.75 181.097427 5903.669922 182.039093 4284.459961 182.072372 970000.1875 184.087875 3672.620117 192.056686 3103.840088 192.964493 539629.5625 199.970734 2951.77002 204.964081 27311.550781 205.973297 6324.680176 209.059006 12903.320312 210.067169 960934.0625 218.980499 9380.120117 220.937012 3483.959961 220.959213 142476.921875 222.974976 90698.78125 222.996017 6291.399902 228.078598 3581.73999 232.970627 380329.3125 232.995209 24602.179688 234.975876 3653.820068 238.969635 64237.839844 242.979523 17754.189453 244.995163 4313.25 246.97496 81113.953125 258.973663 4984.27002 260.990143 22993.269531 288.918335 27312.960938 288.933197 23280.849609 288.985199 3983607.75 289.038849 21441.419922 289.052277 26001.199219 289.089417 4716.25 306.992828 4252.990234 343.578308 4424.560059 348.058807 104805.34375 349.006439 44994.191406 362.931488 3312.280029 408.079773 731093.3125 408.298523 3076.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390826 PEPMASS=290.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,5-pentanediol (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCCO)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO5/c1-12(17)20-13(11-15(2,3)4)10-14(18)19-9-7-5-6-8-16/h13,16H,5-11H2,1-4H3/q+1 INCHIAUX=GILKFJGIDXZDGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390826 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390826 SCANS=35040 56.01387 10635.669922 57.034328 12098.049805 58.063148 18186.519531 58.065948 259279.65625 59.073761 29471.929688 60.081619 91451.460938 62.097599 10868.469727 67.054893 44678.371094 68.050323 16791.330078 69.070587 2117422.25 70.06575 46837.269531 72.044983 27351.539062 72.081383 23625.539062 80.050034 25734.060547 82.065773 21691.759766 84.044838 34226.621094 84.081284 206607.0625 85.028938 3024964.5 85.039597 19681.980469 86.097038 74222.476562 87.080948 1873301.375 92.168877 12524.480469 92.549149 52150.75 94.065224 24862.960938 94.094063 11571.69043 96.04464 32062.970703 96.081413 11863.200195 98.060379 18240.009766 100.076149 24325.160156 102.091751 18479.400391 102.200569 10856.25 103.039383 13708.219727 108.081177 18218.509766 112.075989 306725.90625 113.078873 22188.679688 114.607597 21529.699219 115.086746 25280.460938 115.123154 106861.453125 116.070686 71778.851562 122.083923 21360.259766 123.044228 28316.470703 123.091637 170568.984375 124.075203 21778.869141 126.090797 17961.539062 127.050209 14009.019531 128.070831 14471.990234 128.558838 13479.980469 129.077957 14962.839844 129.102188 447860.09375 129.111893 12325.080078 130.105942 19785.5 131.117233 15001.120117 136.075806 29736.310547 138.091476 30864.669922 139.086487 42436.019531 140.070511 19646.470703 140.105927 13193.650391 141.102219 56251.351562 142.133789 25463.580078 143.117859 31057.859375 144.101715 114635.867188 145.049377 936706.5625 145.09726 34635.46875 151.086182 18594.199219 152.082016 26276.619141 152.586899 13851.240234 153.101807 34686.769531 155.081604 34076.640625 158.080963 207136.390625 159.031265 25454.5 162.107956 16493.570312 163.085999 43772.820312 165.102142 18044.400391 167.045029 14258.429688 167.081024 104204.953125 167.117569 42067.699219 168.076584 15482.040039 168.088989 20736.339844 168.125168 21222.960938 169.096771 39299.109375 169.115067 22880.320312 171.148926 299511.1875 172.152527 19916.179688 177.100677 14989.139648 181.097366 47875.089844 181.133453 17242.380859 183.076874 27031.099609 183.112152 19557.810547 186.159958 15096.44043 187.612839 17114.869141 188.103378 13461.870117 191.11673 20735.060547 192.064026 17589.009766 193.096771 17932.480469 194.127899 16976.519531 195.112808 48995.261719 195.610809 31041.390625 196.108429 48348.679688 204.123489 31272.0 212.17572 16053.240234 219.134155 17773.109375 220.107727 15368.790039 222.123856 76636.710938 223.130936 32560.5 224.139282 75436.046875 228.136826 13091.820312 229.073578 19332.279297 229.11734 75561.84375 230.174606 222204.109375 230.19664 23103.949219 231.090363 14985.459961 234.123123 20123.320312 236.139435 67148.398438 236.639542 15104.240234 237.1465 63897.351562 240.170166 28462.279297 243.147675 17380.119141 245.068665 35614.46875 245.145248 126628.828125 251.147842 15363.080078 254.149246 53318.078125 258.667206 52935.179688 259.1651 16463.279297 259.676422 28366.019531 260.151031 15438.44043 267.672485 35655.589844 271.985565 20684.740234 281.19754 18001.980469 290.127533 35857.789062 290.195587 3789711.75 291.144531 18343.75 293.160065 21667.480469 311.169189 18769.599609 END IONS BEGIN IONS TITLE=CCMSLIB00017390827 PEPMASS=336.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-phenyl-1-butanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)c1ccccc1 INCHI=InChI=1S/C19H30NO4/c1-6-10-18(16-11-8-7-9-12-16)24-19(22)13-17(23-15(2)21)14-20(3,4)5/h7-9,11-12,17-18H,6,10,13-14H2,1-5H3/q+1 INCHIAUX=ZCNRUMFXSSLRQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390827 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390827 SCANS=35041 51.453251 18252.650391 51.645031 17576.330078 51.815121 15285.700195 51.907921 15890.290039 58.065929 2685777.75 59.07375 1191005.5 59.076759 43166.328125 60.08152 199856.890625 61.377811 17541.369141 82.541847 20509.970703 85.023613 42805.589844 85.028923 1654834.625 91.048843 34435.050781 91.054688 700947.125 92.549553 63948.339844 96.097633 18793.550781 97.011139 51829.429688 109.010811 40301.058594 115.054413 57055.710938 133.101013 302332.28125 134.018158 44628.101562 135.025513 43190.5 144.051788 28158.910156 144.071609 71451.96875 144.078247 185687.609375 144.082977 172031.25 144.101715 24587420.0 144.120605 106609.84375 144.125488 174879.390625 144.132065 59747.421875 144.145325 26220.050781 145.04924 312437.15625 147.025925 162959.234375 149.041901 111708.171875 156.316544 22433.009766 159.025848 147678.78125 160.020676 46461.441406 160.033844 885050.0 177.989944 32233.099609 190.997635 30927.390625 193.013763 2351950.0 193.032089 47674.738281 204.108597 23490.230469 204.122711 1113384.625 204.142258 30940.679688 243.689941 24059.269531 336.107727 2187863.0 336.168579 26939.910156 336.175995 29487.660156 336.216095 405154.375 END IONS BEGIN IONS TITLE=CCMSLIB00017390828 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_9-decen-1-ol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h6,18H,1,7-16H2,2-5H3/q+1 INCHIAUX=NRUOIAVKDYJNLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390828 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390828 SCANS=35042 53.039379 5600.310059 54.648788 2871.669922 55.055111 312023.40625 55.05743 3511.449951 55.057961 4229.589844 57.034431 15955.05957 57.0686 2474.110107 57.070759 26228.660156 58.066051 17583.529297 60.081589 49874.761719 65.107452 3184.050049 67.055023 7303.430176 69.07061 176502.296875 69.073738 3032.800049 70.38205 2620.679932 70.514847 3014.01001 71.086082 12708.969727 81.070503 9498.660156 83.086121 353735.15625 83.089951 6919.009766 84.08139 38672.570312 85.003227 3069.939941 85.009407 4425.310059 85.015129 12173.099609 85.018227 23905.039062 85.02047 20405.970703 85.028969 4039251.0 85.037537 25246.839844 85.03965 36577.269531 85.045776 6504.390137 85.564087 4865.450195 85.799637 2770.449951 87.279373 3286.110107 92.54924 15372.730469 97.101601 173509.1875 103.039383 12505.570312 117.641373 3561.540039 127.053307 3394.459961 129.078583 13492.080078 129.102203 9557.330078 144.101715 49114.210938 145.026001 4836.109863 145.049408 1142786.75 145.072876 5752.759766 167.768829 3476.459961 195.112381 18704.519531 204.122665 11482.160156 217.042435 3220.02002 223.169144 51594.699219 226.155411 9625.30957 269.02832 6975.439941 271.025635 6751.629883 281.256744 6707.459961 282.242249 124320.226562 283.189972 51927.089844 284.221161 4350.279785 324.302795 4678.569824 333.685638 7151.350098 342.263367 1976217.75 342.350555 14632.049805 342.693451 4934.060059 END IONS BEGIN IONS TITLE=CCMSLIB00017390829 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_9-decen-1-ol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h6,18H,1,7-16H2,2-5H3/q+1 INCHIAUX=NRUOIAVKDYJNLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390829 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390829 SCANS=35043 53.35508 5964.040039 55.05513 8295.379883 57.070518 6543.180176 58.06599 1262250.125 59.070969 13376.959961 59.073811 191959.3125 65.536636 7017.649902 74.925957 6925.75 75.263344 6667.950195 81.070732 6973.640137 83.086487 10547.589844 84.081284 9590.349609 85.029083 25015.849609 85.564827 16997.289062 92.547699 20106.419922 92.553993 20584.609375 128.207672 8709.040039 129.102295 10849.94043 144.09024 11934.410156 144.101837 394926.71875 144.113785 8935.5 195.112839 10721.040039 215.018753 7126.370117 226.156189 11785.269531 239.213043 9405.389648 253.225784 9381.370117 267.242737 22088.119141 279.242706 11242.240234 281.258057 30083.929688 282.242523 34260.5 291.237122 8748.740234 342.151794 12648.209961 342.263306 5210822.5 342.350861 36584.019531 342.715179 15854.339844 END IONS BEGIN IONS TITLE=CCMSLIB00017390830 PEPMASS=286.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-hexen-1-ol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H28NO4/c1-6-7-8-9-10-19-15(18)11-14(20-13(2)17)12-16(3,4)5/h6,14H,1,7-12H2,2-5H3/q+1 INCHIAUX=AVKOZFNNMPRLIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390830 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390830 SCANS=35044 53.039429 63911.800781 53.730831 36658.710938 55.055099 2571272.25 55.459461 34023.988281 57.034241 97222.453125 58.06596 1255068.375 59.073738 217699.390625 60.081581 319371.0625 63.01664 30987.650391 63.5424 35142.058594 69.070663 245422.40625 77.320061 37053.539062 80.163017 38707.699219 83.086082 1565750.25 84.044708 48092.039062 84.081444 158607.9375 85.006302 46928.589844 85.018257 145714.71875 85.020737 82422.148438 85.028954 21436702.0 85.037453 122717.09375 85.039558 179426.8125 86.31311 38404.300781 87.101547 41607.730469 92.54866 139540.5 125.87854 40402.378906 143.142776 68802.546875 144.101654 715019.6875 145.039581 60115.660156 145.049362 4054174.5 181.061066 119721.039062 183.077011 154104.359375 184.07991 273534.15625 204.123154 44982.039062 214.11969 98064.90625 215.121811 284779.625 226.179718 708213.125 227.128036 64757.050781 286.172699 157029.890625 286.201782 9095510.0 286.237976 7126145.0 308.526123 57389.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390831 PEPMASS=318.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,7-heptanediol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCCCCO)C[N+](C)(C)C INCHI=InChI=1S/C16H32NO5/c1-14(19)22-15(13-17(2,3)4)12-16(20)21-11-9-7-5-6-8-10-18/h15,18H,5-13H2,1-4H3/q+1 INCHIAUX=TTZZKDFAAOVUPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390831 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390831 SCANS=35045 53.039558 13857.519531 54.021481 8212.990234 55.052422 9585.709961 55.055111 342191.46875 55.97287 6619.109863 56.013939 67934.53125 56.05035 34643.140625 58.035309 7674.359863 58.063171 9807.839844 58.06599 132159.4375 60.081539 40944.691406 68.372467 7275.700195 69.045433 102036.710938 69.07058 137416.28125 70.065727 30061.089844 72.039192 10166.360352 72.045097 791476.1875 72.048363 9273.400391 72.049454 11905.240234 72.081627 47977.320312 73.37381 7007.129883 73.605942 9108.019531 75.247452 9242.480469 82.029266 27619.660156 82.06562 10894.919922 84.044952 272089.625 84.081413 60895.871094 85.028961 1519777.5 86.097 44148.308594 87.995438 17773.849609 92.552887 15668.839844 94.065857 9365.879883 96.045013 14075.459961 97.076622 23238.710938 97.101593 763165.5625 98.060364 34009.378906 112.07589 105106.3125 113.034798 48635.578125 114.091293 9136.679688 115.086761 407843.8125 115.104477 6101.089844 115.111908 266838.0 116.026268 36579.648438 118.08596 10290.290039 121.065102 8351.209961 122.084099 11915.370117 123.04422 23162.080078 123.091713 172798.40625 124.038834 12809.040039 124.075996 15126.94043 124.087143 12429.769531 124.095016 40240.441406 125.070953 38541.730469 126.055008 13707.519531 129.102081 101309.382812 131.049149 16049.110352 135.091949 9294.580078 136.099274 12496.139648 139.086166 11412.990234 140.118088 28184.529297 141.065674 1925647.125 142.133698 193682.078125 143.117767 14465.5 144.101608 46568.089844 145.039764 11167.389648 145.049347 500835.5625 152.058167 26891.990234 152.082016 20672.789062 152.118011 28037.400391 153.065643 48380.519531 153.089874 10795.55957 159.076263 3303467.0 161.081894 12470.980469 165.102264 12129.919922 166.097137 123306.15625 167.081619 23564.009766 168.062119 15457.179688 168.076553 465546.5 168.113708 12272.410156 168.986984 8764.75 169.083054 30441.589844 169.133804 14702.929688 171.148926 17406.150391 171.197113 15437.480469 176.046509 13358.120117 180.089462 40469.511719 180.112946 18669.150391 181.096863 94809.320312 181.120926 9790.150391 182.038803 10460.759766 182.103073 10687.349609 182.129105 11415.209961 183.076248 16655.839844 194.091293 12417.259766 194.128708 241252.96875 195.112396 25592.949219 196.02858 10323.209961 196.107895 3136159.0 196.145142 29653.710938 197.116043 54498.328125 198.124084 70277.367188 198.990341 19961.210938 199.132019 10345.959961 201.208237 11900.030273 202.073792 39517.621094 207.075714 9069.860352 208.084457 10235.910156 212.059326 10293.94043 213.013443 16078.0 214.110748 21067.169922 217.006149 9713.700195 222.12352 161434.375 222.144897 8454.019531 224.13884 36240.949219 229.005859 14495.099609 230.068405 18311.429688 230.105515 55196.199219 238.1185 14972.990234 240.132996 20666.460938 246.159241 19783.740234 246.243149 50022.351562 247.163345 66388.671875 254.149796 26551.210938 257.085632 19520.839844 258.099731 49743.160156 258.20636 70437.773438 259.019409 14033.629883 259.150391 32137.75 273.02655 127951.460938 273.12204 16660.179688 274.236725 87226.34375 276.110901 19368.230469 282.144623 189229.90625 295.641876 14248.629883 318.121124 823297.6875 318.157166 12732.099609 318.188446 56256.820312 318.226776 1677103.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390832 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390832 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390832 SCANS=35046 53.28503 1093.920044 55.055099 11402.75 56.988319 1204.040039 57.070629 1736.920044 58.066002 6242.899902 62.468151 1171.530029 69.07061 9002.009766 69.476357 1122.849976 72.041092 2507.459961 72.045128 57440.171875 72.048927 1170.300049 83.086128 26538.619141 84.080933 1510.969971 92.551407 5172.77002 95.086349 1414.150024 97.101723 9238.950195 100.076157 8847.469727 111.080872 1862.619995 113.287079 1489.400024 115.086197 1764.310059 118.050034 58463.609375 118.057648 1496.48999 120.806473 1422.140015 129.102081 6256.819824 130.065033 15189.320312 141.06575 7029.450195 141.101181 1615.329956 144.065781 1865.140015 159.644913 1239.369995 169.097015 20837.279297 183.076599 3409.120117 185.091873 4862.27002 203.046906 3081.5 203.179245 1587.939941 211.106964 6608.160156 213.122635 11169.599609 213.207245 1587.359985 229.073792 3705.379883 229.134384 14244.679688 246.088699 1960.829956 256.164886 13718.599609 265.027771 1795.97998 274.197357 6717.890137 END IONS BEGIN IONS TITLE=CCMSLIB00017390833 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390833 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390833 SCANS=35047 50.768589 29466.060547 50.902191 28453.109375 55.052731 40186.71875 55.055119 299213.0625 58.06612 97872.117188 60.081631 165705.140625 68.558319 49965.628906 69.070618 514990.8125 70.065788 33683.210938 71.086227 2381654.0 72.081467 1647078.625 72.084793 35830.28125 80.86557 34292.121094 83.085991 342667.9375 84.081306 135179.453125 85.028938 10873801.0 85.039322 51155.78125 88.076263 201209.4375 90.085983 51779.851562 90.091797 1997526.0 92.548409 79437.773438 92.554314 61475.71875 103.039307 47156.25 137.704163 38850.910156 144.101761 177693.421875 145.049362 5407820.5 155.1064 922192.4375 170.189636 105073.710938 200.892746 37185.128906 204.12294 38687.089844 214.180084 608236.4375 214.215836 867185.0 215.058029 53074.011719 215.12738 673302.375 228.194946 40639.941406 230.21048 340570.65625 235.413666 33712.140625 235.712433 35190.941406 238.534531 35070.890625 256.253479 130536.296875 274.200806 10095951.0 274.236633 24900280.0 274.262939 1209663.25 274.28656 141745.5 274.299377 209464.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390834 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390834 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390834 SCANS=35048 50.629921 1524.22998 52.220261 1366.329956 55.055019 2670.699951 55.526749 1629.27002 56.050289 1605.390015 57.034279 1850.75 57.070728 2276.780029 58.06596 23812.949219 60.08157 16595.269531 64.997429 3912.419922 69.070503 4605.990234 70.065781 2342.73999 71.086227 29220.380859 72.045082 6490.990234 72.081512 15314.790039 73.506508 1622.01001 83.085777 1998.75 84.044777 3303.169922 84.081253 11192.400391 85.028923 650688.3125 85.039612 4841.060059 86.060539 2117.929932 86.096977 9969.120117 87.04454 27494.410156 88.076309 2110.879883 89.060379 5883.850098 90.09182 17395.939453 90.587334 1985.290039 92.546852 1986.52002 92.552254 5468.319824 96.081169 7467.080078 98.096863 6720.299805 100.070137 1820.540039 100.075737 10321.629883 103.123283 2998.280029 108.557823 1713.859985 109.02317 10702.929688 111.584412 2361.459961 112.075943 6358.140137 112.552147 1647.410034 114.092377 2715.040039 115.086998 4855.220215 115.123337 2088.02002 117.069893 2941.570068 122.083443 1996.910034 123.091949 10506.879883 124.075821 8902.009766 126.091293 39278.21875 128.071167 2450.98999 129.102112 25122.039062 130.065033 11482.509766 130.073578 1733.319946 131.000671 4960.649902 139.086777 2528.139893 141.065826 7017.660156 141.102356 2241.389893 144.10202 9116.650391 145.039627 3050.070068 145.049332 205521.671875 145.063416 3864.469971 145.066544 4202.120117 149.010788 2560.050049 150.030289 3166.830078 153.049103 2585.899902 155.081116 2078.719971 155.106339 51787.949219 158.081177 3261.290039 167.081329 5690.529785 168.125397 5441.799805 169.096848 28570.859375 169.133408 14639.709961 171.059158 25302.769531 171.149445 3170.97998 173.0112 2341.810059 173.060196 11544.240234 174.159943 3589.219971 175.026825 3268.030029 183.076797 8278.429688 184.079285 9177.429688 185.092255 4370.430176 185.985794 2077.959961 187.026596 9930.320312 195.113342 4573.709961 197.112106 2764.719971 201.054779 32458.509766 203.139282 2733.929932 205.037338 14157.620117 208.368515 1824.869995 209.122528 21311.769531 209.623642 2509.389893 211.108597 11005.780273 213.12291 13247.620117 213.20784 3746.659912 214.119156 4444.689941 214.179642 22637.099609 214.214294 8219.759766 215.057907 56210.628906 215.077652 3360.810059 215.126144 36470.410156 229.049759 15964.110352 229.073914 7364.180176 229.133926 8230.320312 229.155258 6310.740234 238.155136 2134.550049 240.170898 1772.609985 243.053055 2730.23999 246.099808 19679.179688 247.059845 8231.450195 249.114532 1981.969971 255.977982 3321.340088 256.164886 14202.709961 257.131805 12276.019531 273.704834 2981.860107 274.106415 5477.060059 274.158691 6072.75 274.171967 11166.980469 274.201569 362331.21875 274.237701 230015.3125 274.263184 19067.189453 274.5784 5705.569824 287.12912 2319.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390835 PEPMASS=324.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-methoxybenzyl-alcohol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(COC(=O)CC(C[N+](C)(C)C)OC(C)=O)cc1 INCHI=InChI=1S/C17H26NO5/c1-13(19)23-16(11-18(2,3)4)10-17(20)22-12-14-6-8-15(21-5)9-7-14/h6-9,16H,10-12H2,1-5H3/q+1 INCHIAUX=YGLKUMFMJPPGBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390835 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390835 SCANS=35049 51.02393 26964.960938 55.727871 16518.070312 58.065769 45130.851562 60.081612 128333.4375 62.48032 17447.400391 62.542042 16319.5 69.045433 92181.273438 77.039322 43388.011719 78.046867 87030.296875 81.596474 17301.720703 84.081253 52408.421875 85.60041 17791.279297 86.096817 27422.580078 88.062134 18986.210938 90.04689 23632.800781 91.05471 205316.453125 91.397293 16699.789062 91.605492 15266.110352 92.546677 41820.390625 92.55294 84614.34375 93.069733 21805.330078 95.0494 100825.609375 99.044289 258170.34375 100.415428 17771.259766 105.044937 49886.21875 106.041183 41455.699219 110.024071 19325.630859 115.086632 54576.101562 121.031097 28084.849609 121.046593 188123.96875 121.050697 112905.609375 121.064827 26673378.0 121.079247 171083.84375 121.083138 163572.09375 121.087936 59036.28125 121.093132 34513.058594 123.091263 44941.929688 125.596024 20099.330078 129.102142 22704.689453 144.10173 25922.490234 158.117264 52816.230469 159.065216 20471.980469 182.94603 23933.189453 191.853638 19517.919922 208.108078 66660.539062 211.051208 87409.65625 216.144348 23844.720703 229.991623 24819.970703 237.067566 22761.660156 242.999939 35327.769531 244.997223 49903.148438 264.158997 228261.40625 265.062347 160119.875 265.117523 31477.419922 323.915863 1081230.125 324.179779 3332553.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390836 PEPMASS=432.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,6-diphenylphenol (known isomers: 0; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)C[N+](C)(C)C INCHI=InChI=1S/C27H30NO4/c1-20(29)31-23(19-28(2,3)4)18-26(30)32-27-24(21-12-7-5-8-13-21)16-11-17-25(27)22-14-9-6-10-15-22/h5-17,23H,18-19H2,1-4H3/q+1 INCHIAUX=VQPZMHAGFVGHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390836 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390836 SCANS=35050 57.034149 117776.359375 57.274231 111845.921875 58.065708 133563.84375 59.740089 48681.789062 59.753849 49273.710938 60.081589 406010.0625 73.785622 45809.660156 78.278526 183493.8125 83.049896 45286.429688 84.076752 78211.0625 84.081299 1094408.375 85.028908 1442109.25 86.743713 61124.878906 91.049698 56205.5 91.054703 787295.0625 92.549721 59233.539062 103.054367 72431.5625 105.03344 211777.640625 107.295593 54412.921875 115.054237 573890.625 115.978027 51533.980469 118.432854 55856.558594 119.048653 93893.703125 129.06955 188792.734375 141.069397 274604.53125 143.048767 123058.476562 144.056625 168576.15625 151.053955 192115.390625 152.061508 385745.3125 157.064407 107959.90625 165.069717 950740.0625 169.064453 1470199.625 179.059662 204097.296875 179.085449 740155.375 181.065018 338407.75 189.069382 553599.5625 191.085663 114028.4375 193.065582 340840.28125 194.071091 98575.84375 201.069016 92474.429688 202.057816 70125.828125 202.077194 2206207.25 203.085083 546089.125 207.080139 615806.9375 215.084702 264911.71875 216.093231 84644.742188 217.064194 316098.4375 217.100357 362569.34375 218.072052 213139.21875 219.079407 422096.1875 226.077225 747177.25 227.085114 4216419.0 228.09285 23210794.0 228.139648 178627.28125 229.1008 53815096.0 229.148148 335573.9375 235.075089 133901.109375 239.08493 437218.3125 240.094177 140874.078125 241.100693 844041.6875 242.108765 726792.5625 243.116318 1527466.0 244.08696 129816.023438 245.095551 1925840.75 245.990219 60898.859375 247.111664 235671.34375 252.092789 5964551.0 253.100586 3682453.5 253.121674 62727.730469 254.107803 438994.65625 255.079666 260712.1875 255.115646 124385.429688 256.087219 421262.40625 257.095581 10966088.0 257.130554 691159.0 265.100708 887315.0 266.108002 612293.1875 267.116272 3468809.0 267.145203 113871.703125 268.087555 89178.203125 269.095337 1028900.1875 269.12674 68376.09375 270.10321 2886171.0 271.111145 8040787.5 273.090363 237667.390625 276.09259 1196772.0 277.069977 68326.46875 277.100861 2214498.5 278.10675 125836.726562 279.08548 97098.367188 280.087555 210588.90625 281.097046 297542.625 283.112091 383290.1875 285.095703 102246.953125 285.126923 2676605.0 293.095825 128124.820312 294.104431 612702.4375 295.111053 7458750.5 297.090973 275259.0 298.097809 645912.0 311.105957 75362.53125 313.045197 702741.375 313.061707 295710.125 313.121552 96297272.0 313.181366 688587.8125 313.196564 703323.125 313.217834 221101.265625 331.130554 122654.273438 372.194672 2133165.5 373.143951 611659.3125 432.216034 19070020.0 432.339661 191368.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017390837 PEPMASS=258.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-buten-1-ol (known isomers: 2; isobaric peaks: 4) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C13H24NO4/c1-6-7-8-17-13(16)9-12(18-11(2)15)10-14(3,4)5/h6,12H,1,7-10H2,2-5H3/q+1 INCHIAUX=JXJCFXXYBFULLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390837 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390837 SCANS=35051 50.145191 44138.539062 50.964291 51424.121094 53.039471 105195.90625 55.053162 55358.539062 55.055099 1996317.75 56.050331 169820.59375 58.065979 43057488.0 58.07188 249222.296875 59.071411 201437.375 59.073769 8073346.5 60.081589 245489.625 61.028351 58544.519531 62.358589 49912.058594 64.550369 385248.0625 67.211319 55330.609375 69.070473 320017.53125 84.081352 894570.3125 84.929939 63926.019531 85.023643 135592.53125 85.028954 7575793.5 86.096802 92801.953125 89.107903 75980.632812 92.546631 113990.820312 92.552963 208153.296875 95.413902 61587.628906 97.101723 234425.515625 112.075912 178055.90625 115.086441 79750.28125 123.091583 110709.78125 129.078491 243400.90625 129.102081 124915.1875 136.40596 61877.660156 139.075256 2863840.75 139.084488 57317.878906 142.133545 196933.875 143.117432 325215.90625 144.101746 16040216.0 145.049332 1110082.875 160.144089 73658.867188 167.081711 79150.34375 187.191666 183222.28125 195.113113 83212.476562 196.114594 98094.851562 197.117615 312992.96875 198.148254 516177.03125 199.095749 761245.5 227.102814 184364.265625 258.087524 130887.203125 258.09845 74868.242188 258.147705 904168.1875 258.163055 1869909.75 258.173615 3017485.75 258.206024 167955712.0 258.249908 983981.0625 258.262787 1085607.125 258.279327 425998.25 258.309357 112094.546875 260.224945 82788.523438 END IONS BEGIN IONS TITLE=CCMSLIB00017390838 PEPMASS=358.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-bromophenol (known isomers: 2; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(Br)cc1)C[N+](C)(C)C INCHI=InChI=1S/C15H21BrNO4/c1-11(18)20-14(10-17(2,3)4)9-15(19)21-13-7-5-12(16)6-8-13/h5-8,14H,9-10H2,1-4H3/q+1 INCHIAUX=KPOUDJMZFZYUDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390838 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390838 SCANS=35052 58.063251 4708.069824 58.065971 66994.1875 59.073669 4962.790039 59.741539 8153.97998 59.89806 2825.159912 60.08157 55355.011719 68.022881 5459.069824 68.02639 72137.851562 70.06559 5365.970215 72.04525 3884.560059 77.039513 3874.560059 84.045082 4164.22998 84.081329 94549.976562 85.02887 9199.919922 86.096786 7471.430176 92.547173 7628.100098 92.552887 11531.709961 95.085632 8767.549805 98.096649 4292.080078 103.05452 15043.830078 104.062347 69413.382812 108.080811 3885.98999 109.101349 4534.140137 112.075844 12611.849609 115.054451 7654.899902 116.062378 26829.539062 118.041443 23851.199219 122.083763 4290.390137 123.091469 42691.101562 124.0951 7942.109863 127.086418 6443.870117 129.102325 41354.839844 130.948654 3709.060059 131.049057 399247.4375 131.059204 8725.490234 132.056854 522642.125 137.041595 3788.679932 139.085846 3934.850098 142.948959 57183.761719 143.117599 4491.209961 144.101761 33542.339844 145.028427 15652.639648 154.948441 17462.640625 159.076569 6002.859863 160.051666 754043.5 167.082108 3639.689941 169.096649 5085.649902 170.943741 241061.0625 171.149582 5491.910156 172.959503 24474.5 181.060699 5866.370117 182.955658 51109.671875 182.980118 106136.40625 192.112823 8301.379883 192.964417 5965.600098 195.112808 5980.930176 196.169357 17225.730469 196.959412 28119.240234 198.087341 4516.740234 198.184097 4807.540039 210.184357 7681.390137 210.97583 7238.259766 214.117935 3688.810059 226.117828 25756.070312 229.072571 5115.589844 238.919205 27226.939453 238.929779 24471.880859 238.969788 3790718.75 239.009689 15188.540039 239.020279 22787.580078 239.035126 11214.0 257.159821 16038.280273 258.126617 5220.819824 267.207397 6465.109863 269.22168 73689.328125 270.127411 5720.140137 283.143066 8339.429688 283.238007 13636.259766 284.147797 40269.410156 285.008881 14047.0 285.153992 10925.830078 295.203888 6280.5 295.237305 63988.488281 297.225922 2673.060059 297.25296 179829.09375 298.043152 117375.742188 298.079163 5350.720215 298.16394 7097.959961 298.990509 83333.382812 299.173767 20006.410156 299.204712 5566.049805 299.240356 13080.839844 300.108704 5631.390137 300.178375 48884.53125 326.279327 5672.350098 329.147247 14297.969727 340.208923 29872.970703 340.29538 59761.019531 358.064148 675634.9375 358.183533 25730.720703 358.219025 282874.96875 358.310577 5410.490234 END IONS BEGIN IONS TITLE=CCMSLIB00017390839 PEPMASS=344.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-decanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H38NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h18H,6-16H2,1-5H3/q+1 INCHIAUX=OOWXMBMJWXXPKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390839 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390839 SCANS=35053 50.800838 43735.800781 57.03434 86634.453125 57.070801 1032395.25 57.744621 50335.820312 60.081558 200323.0 61.737419 53837.988281 67.081306 56045.910156 71.086258 598953.875 84.081284 124056.570312 85.028976 20002136.0 85.101677 591639.5625 92.5476 104845.710938 92.553513 157285.125 100.162231 55862.171875 129.078506 83687.976562 144.101898 140312.09375 145.049423 6626575.5 157.5047 58263.769531 176.117981 62448.109375 190.262268 63901.621094 225.185242 189409.96875 284.228394 86522.046875 284.257965 553305.625 285.20517 227290.1875 344.279022 11939830.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390840 PEPMASS=344.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-decanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H38NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h18H,6-16H2,1-5H3/q+1 INCHIAUX=OOWXMBMJWXXPKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390840 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390840 SCANS=35054 52.36504 1445.209961 53.88538 1364.140015 55.05505 4998.609863 55.719929 1438.76001 58.066051 5002.970215 60.0816 3452.340088 66.000252 1620.98999 69.070633 4061.340088 70.066223 1772.290039 72.081543 18047.449219 83.086182 4201.27002 84.081146 2005.869995 87.033524 5893.970215 87.044594 972993.25 87.055496 5178.450195 92.546417 3473.399902 92.552094 8556.459961 97.10173 2750.899902 112.075996 6240.640137 113.079247 4218.0 123.091614 2659.669922 129.101944 2613.439941 132.101913 4909.290039 135.067398 1781.280029 136.087753 1754.530029 143.117767 2261.570068 163.873199 2059.73999 170.1539 5914.379883 198.221313 11272.019531 202.107986 1702.209961 215.983444 2948.179932 216.987061 2320.820068 257.994751 2927.360107 258.242432 222872.484375 258.997925 7277.439941 259.0242 3871.47998 260.028809 5087.0 284.258148 10103.580078 300.623505 2670.75 302.039246 9873.620117 326.965546 2695.209961 328.210449 2687.310059 344.033356 5747.169922 344.278931 962340.6875 344.366333 5927.299805 348.498322 1884.72998 END IONS BEGIN IONS TITLE=CCMSLIB00017390841 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-1-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCC(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(2)7-8-18-14(17)9-13(19-12(3)16)10-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1 INCHIAUX=MTVHUKRWUNBTLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390841 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390841 SCANS=35055 53.28503 1093.920044 55.055099 11402.75 56.988319 1204.040039 57.070629 1736.920044 58.066002 6242.899902 62.468151 1171.530029 69.07061 9002.009766 69.476357 1122.849976 72.041092 2507.459961 72.045128 57440.171875 72.048927 1170.300049 83.086128 26538.619141 84.080933 1510.969971 92.551407 5172.77002 95.086349 1414.150024 97.101723 9238.950195 100.076157 8847.469727 111.080872 1862.619995 113.287079 1489.400024 115.086197 1764.310059 118.050034 58463.609375 118.057648 1496.48999 120.806473 1422.140015 129.102081 6256.819824 130.065033 15189.320312 141.06575 7029.450195 141.101181 1615.329956 144.065781 1865.140015 159.644913 1239.369995 169.097015 20837.279297 183.076599 3409.120117 185.091873 4862.27002 203.046906 3081.5 203.179245 1587.939941 211.106964 6608.160156 213.122635 11169.599609 213.207245 1587.359985 229.073792 3705.379883 229.134384 14244.679688 246.088699 1960.829956 256.164886 13718.599609 265.027771 1795.97998 274.197357 6717.890137 END IONS BEGIN IONS TITLE=CCMSLIB00017390842 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-1-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCC(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(2)7-8-18-14(17)9-13(19-12(3)16)10-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1 INCHIAUX=MTVHUKRWUNBTLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390842 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390842 SCANS=35056 50.768589 29466.060547 50.902191 28453.109375 55.052731 40186.71875 55.055119 299213.0625 58.06612 97872.117188 60.081631 165705.140625 68.558319 49965.628906 69.070618 514990.8125 70.065788 33683.210938 71.086227 2381654.0 72.081467 1647078.625 72.084793 35830.28125 80.86557 34292.121094 83.085991 342667.9375 84.081306 135179.453125 85.028938 10873801.0 85.039322 51155.78125 88.076263 201209.4375 90.085983 51779.851562 90.091797 1997526.0 92.548409 79437.773438 92.554314 61475.71875 103.039307 47156.25 137.704163 38850.910156 144.101761 177693.421875 145.049362 5407820.5 155.1064 922192.4375 170.189636 105073.710938 200.892746 37185.128906 204.12294 38687.089844 214.180084 608236.4375 214.215836 867185.0 215.058029 53074.011719 215.12738 673302.375 228.194946 40639.941406 230.21048 340570.65625 235.413666 33712.140625 235.712433 35190.941406 238.534531 35070.890625 256.253479 130536.296875 274.200806 10095951.0 274.236633 24900280.0 274.262939 1209663.25 274.28656 141745.5 274.299377 209464.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390843 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-1-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCC(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(2)7-8-18-14(17)9-13(19-12(3)16)10-15(4,5)6/h11,13H,7-10H2,1-6H3/q+1 INCHIAUX=MTVHUKRWUNBTLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390843 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390843 SCANS=35057 50.629921 1524.22998 52.220261 1366.329956 55.055019 2670.699951 55.526749 1629.27002 56.050289 1605.390015 57.034279 1850.75 57.070728 2276.780029 58.06596 23812.949219 60.08157 16595.269531 64.997429 3912.419922 69.070503 4605.990234 70.065781 2342.73999 71.086227 29220.380859 72.045082 6490.990234 72.081512 15314.790039 73.506508 1622.01001 83.085777 1998.75 84.044777 3303.169922 84.081253 11192.400391 85.028923 650688.3125 85.039612 4841.060059 86.060539 2117.929932 86.096977 9969.120117 87.04454 27494.410156 88.076309 2110.879883 89.060379 5883.850098 90.09182 17395.939453 90.587334 1985.290039 92.546852 1986.52002 92.552254 5468.319824 96.081169 7467.080078 98.096863 6720.299805 100.070137 1820.540039 100.075737 10321.629883 103.123283 2998.280029 108.557823 1713.859985 109.02317 10702.929688 111.584412 2361.459961 112.075943 6358.140137 112.552147 1647.410034 114.092377 2715.040039 115.086998 4855.220215 115.123337 2088.02002 117.069893 2941.570068 122.083443 1996.910034 123.091949 10506.879883 124.075821 8902.009766 126.091293 39278.21875 128.071167 2450.98999 129.102112 25122.039062 130.065033 11482.509766 130.073578 1733.319946 131.000671 4960.649902 139.086777 2528.139893 141.065826 7017.660156 141.102356 2241.389893 144.10202 9116.650391 145.039627 3050.070068 145.049332 205521.671875 145.063416 3864.469971 145.066544 4202.120117 149.010788 2560.050049 150.030289 3166.830078 153.049103 2585.899902 155.081116 2078.719971 155.106339 51787.949219 158.081177 3261.290039 167.081329 5690.529785 168.125397 5441.799805 169.096848 28570.859375 169.133408 14639.709961 171.059158 25302.769531 171.149445 3170.97998 173.0112 2341.810059 173.060196 11544.240234 174.159943 3589.219971 175.026825 3268.030029 183.076797 8278.429688 184.079285 9177.429688 185.092255 4370.430176 185.985794 2077.959961 187.026596 9930.320312 195.113342 4573.709961 197.112106 2764.719971 201.054779 32458.509766 203.139282 2733.929932 205.037338 14157.620117 208.368515 1824.869995 209.122528 21311.769531 209.623642 2509.389893 211.108597 11005.780273 213.12291 13247.620117 213.20784 3746.659912 214.119156 4444.689941 214.179642 22637.099609 214.214294 8219.759766 215.057907 56210.628906 215.077652 3360.810059 215.126144 36470.410156 229.049759 15964.110352 229.073914 7364.180176 229.133926 8230.320312 229.155258 6310.740234 238.155136 2134.550049 240.170898 1772.609985 243.053055 2730.23999 246.099808 19679.179688 247.059845 8231.450195 249.114532 1981.969971 255.977982 3321.340088 256.164886 14202.709961 257.131805 12276.019531 273.704834 2981.860107 274.106415 5477.060059 274.158691 6072.75 274.171967 11166.980469 274.201569 362331.21875 274.237701 230015.3125 274.263184 19067.189453 274.5784 5705.569824 287.12912 2319.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390844 PEPMASS=406.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-iodophenol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccccc1I)C[N+](C)(C)C INCHI=InChI=1S/C15H21INO4/c1-11(18)20-12(10-17(2,3)4)9-15(19)21-14-8-6-5-7-13(14)16/h5-8,12H,9-10H2,1-4H3/q+1 INCHIAUX=FXUPKHQSCIHKGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390844 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390844 SCANS=35058 58.065781 18051.929688 59.073719 10024.929688 60.081581 71424.117188 68.02639 76629.53125 69.082138 4897.169922 69.24231 4417.490234 71.737793 7929.990234 73.595551 4850.75 76.031914 12137.780273 84.081322 58539.890625 85.028908 11288.629883 85.232384 5683.990234 90.722511 4175.470215 91.054657 5621.910156 92.026161 21592.199219 92.548691 14160.389648 92.554047 5724.089844 94.04171 37155.480469 103.054337 5032.370117 104.062363 100966.460938 115.054321 29299.560547 116.062202 69595.5 118.041283 50177.070312 119.048988 11575.849609 122.981178 6708.339844 123.091599 11649.049805 129.102081 11717.69043 131.049042 1098316.875 132.056839 549919.5625 144.1017 133430.828125 144.110321 3981.159912 145.028259 77238.070312 160.05162 1119716.875 190.934906 133565.953125 190.951218 9302.709961 202.935974 15127.19043 218.929794 496511.53125 220.946289 38221.648438 230.941483 61278.859375 230.963852 9116.759766 244.945541 7609.149902 286.869751 15711.129883 286.889526 29855.660156 286.904907 25218.789062 286.955688 4919094.0 287.021881 31651.029297 346.02887 115143.882812 346.976471 92142.4375 375.15451 7762.220215 406.050049 761750.6875 406.193207 13930.299805 END IONS BEGIN IONS TITLE=CCMSLIB00017390845 PEPMASS=364.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1cccc(N2CCNCC2)c1)C[N+](C)(C)C INCHI=InChI=1S/C19H30N3O4/c1-15(23)25-18(14-22(2,3)4)13-19(24)26-17-7-5-6-16(12-17)21-10-8-20-9-11-21/h5-7,12,18,20H,8-11,13-14H2,1-4H3/q+1 INCHIAUX=GFXLLZBAXNQZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390845 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390845 SCANS=35059 53.04998 2701.280029 55.055069 38512.761719 57.034279 6929.049805 57.07074 37764.328125 57.95734 3197.370117 58.066109 4310.830078 60.081539 22449.880859 60.083881 2578.649902 60.66814 2776.810059 67.753311 2602.47998 69.066994 4479.700195 69.070633 82639.4375 69.074333 4132.430176 71.086113 19191.869141 72.045128 7349.299805 83.086121 49967.710938 84.081444 17931.810547 85.018257 13516.860352 85.028954 1805179.375 85.037521 8278.540039 85.039627 12873.570312 86.097008 4452.859863 92.550011 18821.539062 103.039673 4295.950195 105.046753 11408.870117 118.435822 3314.350098 119.062576 11749.209961 129.07901 4135.609863 144.1017 16641.150391 145.039886 10819.200195 145.049393 569746.5 164.109589 3260.870117 182.376404 4601.240234 222.990417 3596.949951 237.952332 3281.629883 238.922836 4378.779785 245.129654 37158.199219 280.152832 4344.720215 304.202972 51912.679688 305.151123 24308.060547 314.558655 3746.790039 334.125549 6619.390137 334.626831 7366.589844 364.224152 946993.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390846 PEPMASS=358.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-bromophenol (known isomers: 2; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccccc1Br)C[N+](C)(C)C INCHI=InChI=1S/C15H21BrNO4/c1-11(18)20-12(10-17(2,3)4)9-15(19)21-14-8-6-5-7-13(14)16/h5-8,12H,9-10H2,1-4H3/q+1 INCHIAUX=VHNRPIOCBVVHOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390846 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390846 SCANS=35060 58.063251 4708.069824 58.065971 66994.1875 59.073669 4962.790039 59.741539 8153.97998 59.89806 2825.159912 60.08157 55355.011719 68.022881 5459.069824 68.02639 72137.851562 70.06559 5365.970215 72.04525 3884.560059 77.039513 3874.560059 84.045082 4164.22998 84.081329 94549.976562 85.02887 9199.919922 86.096786 7471.430176 92.547173 7628.100098 92.552887 11531.709961 95.085632 8767.549805 98.096649 4292.080078 103.05452 15043.830078 104.062347 69413.382812 108.080811 3885.98999 109.101349 4534.140137 112.075844 12611.849609 115.054451 7654.899902 116.062378 26829.539062 118.041443 23851.199219 122.083763 4290.390137 123.091469 42691.101562 124.0951 7942.109863 127.086418 6443.870117 129.102325 41354.839844 130.948654 3709.060059 131.049057 399247.4375 131.059204 8725.490234 132.056854 522642.125 137.041595 3788.679932 139.085846 3934.850098 142.948959 57183.761719 143.117599 4491.209961 144.101761 33542.339844 145.028427 15652.639648 154.948441 17462.640625 159.076569 6002.859863 160.051666 754043.5 167.082108 3639.689941 169.096649 5085.649902 170.943741 241061.0625 171.149582 5491.910156 172.959503 24474.5 181.060699 5866.370117 182.955658 51109.671875 182.980118 106136.40625 192.112823 8301.379883 192.964417 5965.600098 195.112808 5980.930176 196.169357 17225.730469 196.959412 28119.240234 198.087341 4516.740234 198.184097 4807.540039 210.184357 7681.390137 210.97583 7238.259766 214.117935 3688.810059 226.117828 25756.070312 229.072571 5115.589844 238.919205 27226.939453 238.929779 24471.880859 238.969788 3790718.75 239.009689 15188.540039 239.020279 22787.580078 239.035126 11214.0 257.159821 16038.280273 258.126617 5220.819824 267.207397 6465.109863 269.22168 73689.328125 270.127411 5720.140137 283.143066 8339.429688 283.238007 13636.259766 284.147797 40269.410156 285.008881 14047.0 285.153992 10925.830078 295.203888 6280.5 295.237305 63988.488281 297.225922 2673.060059 297.25296 179829.09375 298.043152 117375.742188 298.079163 5350.720215 298.16394 7097.959961 298.990509 83333.382812 299.173767 20006.410156 299.204712 5566.049805 299.240356 13080.839844 300.108704 5631.390137 300.178375 48884.53125 326.279327 5672.350098 329.147247 14297.969727 340.208923 29872.970703 340.29538 59761.019531 358.064148 675634.9375 358.183533 25730.720703 358.219025 282874.96875 358.310577 5410.490234 END IONS BEGIN IONS TITLE=CCMSLIB00017390847 PEPMASS=284.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-hexyn-1-ol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H26NO4/c1-6-7-8-9-10-19-15(18)11-14(20-13(2)17)12-16(3,4)5/h1,14H,7-12H2,2-5H3/q+1 INCHIAUX=FSMACZGSKCIFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390847 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390847 SCANS=35061 51.0238 22518.0 53.039471 215932.1875 55.018688 17644.300781 57.034328 40289.738281 57.730961 13993.040039 58.06604 110737.21875 59.073799 25471.599609 60.08157 150965.984375 63.509571 16212.94043 65.039322 98297.453125 66.047112 38518.351562 68.01403 33387.988281 68.050171 25788.949219 69.045387 21050.25 70.065842 45437.039062 71.045464 18871.480469 71.049408 22427.980469 72.045059 1764961.375 72.081543 143505.171875 77.039368 28315.609375 79.05481 2861567.5 81.034027 230487.9375 81.070427 6086047.0 81.080322 40771.628906 82.029129 45634.839844 84.04493 32656.169922 84.081383 97854.539062 85.0186 33976.558594 85.028908 7249022.5 85.039543 59498.988281 85.048767 24804.429688 86.096832 27894.410156 86.994743 25822.490234 87.000092 584694.0625 91.054611 84573.617188 92.546608 36826.769531 92.552643 70442.578125 93.07045 67419.40625 95.049438 234960.3125 95.086067 46204.269531 96.044647 87626.1875 97.029327 29609.539062 97.040031 101664.617188 97.065514 27297.130859 99.080597 66791.132812 100.062469 91040.703125 100.075996 12614171.0 100.086937 64976.609375 100.089638 93054.210938 100.093742 35222.519531 105.044991 94583.070312 109.101273 18273.029297 112.075661 19457.849609 114.010658 435903.125 114.054367 18780.150391 114.994637 1680773.625 115.003098 27366.169922 115.08667 177144.890625 119.085693 241763.140625 119.499733 20070.210938 121.065018 69133.6875 123.080559 70471.320312 123.091301 113037.101562 124.039421 78509.851562 124.086884 49996.449219 125.070847 68682.023438 129.077789 26213.529297 129.102386 59553.960938 135.080719 21909.460938 136.075165 24419.470703 137.095779 151469.609375 139.013824 94516.890625 139.366806 17193.269531 140.118088 72774.84375 142.04155 642487.875 142.133698 2033309.0 144.1017 159221.4375 145.049332 618961.8125 147.079834 87068.851562 150.102539 21330.539062 151.013779 44480.269531 153.065567 651024.8125 162.054581 362867.28125 164.069748 20510.050781 165.090729 1624416.875 167.044708 226693.46875 167.081604 21010.230469 168.02803 30799.689453 168.112823 68533.351562 169.116959 110000.09375 169.144562 86635.726562 170.148834 126223.0 171.076416 173990.171875 179.044388 89709.0625 181.096741 1624219.625 183.076492 39763.679688 183.100128 24296.539062 184.080063 46108.101562 185.139481 99869.273438 186.068588 55105.300781 186.142532 107437.601562 191.1064 18784.300781 192.112793 33729.898438 196.145126 24396.839844 197.055664 142716.171875 200.0457 34496.070312 204.12236 41997.179688 204.149078 54752.578125 207.076096 109020.171875 211.107468 30067.310547 212.138947 539482.5 214.06279 84096.65625 215.066071 114218.976562 215.120667 39190.710938 220.106445 19793.519531 220.143982 45385.75 223.106964 71252.976562 224.163803 404071.25 225.053146 30003.410156 225.086777 746603.0 225.108185 34882.480469 233.569733 27404.240234 238.161774 20267.949219 239.020599 67758.492188 239.065506 57537.679688 240.128662 72622.703125 248.138184 21049.439453 256.123535 201038.546875 266.113007 3029617.75 284.115509 2784694.75 284.184875 5014140.5 284.208527 110579.710938 284.232544 27520.359375 END IONS BEGIN IONS TITLE=CCMSLIB00017390848 PEPMASS=400.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-tetradecanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C23H46NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-23(26)19-22(28-21(2)25)20-24(3,4)5/h22H,6-20H2,1-5H3/q+1 INCHIAUX=YAMUZZMEZVQPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390848 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390848 SCANS=35062 57.034409 30131.669922 57.068199 34462.019531 57.070759 375099.90625 58.065948 20047.279297 60.0816 86576.601562 62.6404 19466.060547 71.086327 290529.03125 77.011093 20659.769531 78.812843 16994.650391 83.178062 16880.119141 84.081421 60459.140625 85.028992 6546131.0 85.101807 209936.921875 87.267509 16950.960938 92.547287 36004.070312 92.553619 71421.15625 101.738571 21018.859375 114.734352 19816.349609 124.590637 21062.080078 134.253555 20108.539062 144.102127 62599.039062 145.039856 33102.390625 145.049438 2036820.75 164.077438 21354.789062 199.97702 27203.730469 204.123779 20628.949219 244.784714 21980.369141 266.26825 22296.109375 281.24765 37014.519531 340.320709 225613.90625 341.269745 46574.730469 361.680237 21242.859375 400.341766 4785656.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390849 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-2-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-8-14(3,4)19-13(17)9-12(18-11(2)16)10-15(5,6)7/h12H,8-10H2,1-7H3/q+1 INCHIAUX=HLKNFYKQPWTQTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390849 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390849 SCANS=35063 53.28503 1093.920044 55.055099 11402.75 56.988319 1204.040039 57.070629 1736.920044 58.066002 6242.899902 62.468151 1171.530029 69.07061 9002.009766 69.476357 1122.849976 72.041092 2507.459961 72.045128 57440.171875 72.048927 1170.300049 83.086128 26538.619141 84.080933 1510.969971 92.551407 5172.77002 95.086349 1414.150024 97.101723 9238.950195 100.076157 8847.469727 111.080872 1862.619995 113.287079 1489.400024 115.086197 1764.310059 118.050034 58463.609375 118.057648 1496.48999 120.806473 1422.140015 129.102081 6256.819824 130.065033 15189.320312 141.06575 7029.450195 141.101181 1615.329956 144.065781 1865.140015 159.644913 1239.369995 169.097015 20837.279297 183.076599 3409.120117 185.091873 4862.27002 203.046906 3081.5 203.179245 1587.939941 211.106964 6608.160156 213.122635 11169.599609 213.207245 1587.359985 229.073792 3705.379883 229.134384 14244.679688 246.088699 1960.829956 256.164886 13718.599609 265.027771 1795.97998 274.197357 6717.890137 END IONS BEGIN IONS TITLE=CCMSLIB00017390850 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-2-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-8-14(3,4)19-13(17)9-12(18-11(2)16)10-15(5,6)7/h12H,8-10H2,1-7H3/q+1 INCHIAUX=HLKNFYKQPWTQTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390850 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390850 SCANS=35064 50.768589 29466.060547 50.902191 28453.109375 55.052731 40186.71875 55.055119 299213.0625 58.06612 97872.117188 60.081631 165705.140625 68.558319 49965.628906 69.070618 514990.8125 70.065788 33683.210938 71.086227 2381654.0 72.081467 1647078.625 72.084793 35830.28125 80.86557 34292.121094 83.085991 342667.9375 84.081306 135179.453125 85.028938 10873801.0 85.039322 51155.78125 88.076263 201209.4375 90.085983 51779.851562 90.091797 1997526.0 92.548409 79437.773438 92.554314 61475.71875 103.039307 47156.25 137.704163 38850.910156 144.101761 177693.421875 145.049362 5407820.5 155.1064 922192.4375 170.189636 105073.710938 200.892746 37185.128906 204.12294 38687.089844 214.180084 608236.4375 214.215836 867185.0 215.058029 53074.011719 215.12738 673302.375 228.194946 40639.941406 230.21048 340570.65625 235.413666 33712.140625 235.712433 35190.941406 238.534531 35070.890625 256.253479 130536.296875 274.200806 10095951.0 274.236633 24900280.0 274.262939 1209663.25 274.28656 141745.5 274.299377 209464.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390851 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-2-butanol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-8-14(3,4)19-13(17)9-12(18-11(2)16)10-15(5,6)7/h12H,8-10H2,1-7H3/q+1 INCHIAUX=HLKNFYKQPWTQTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390851 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390851 SCANS=35065 50.629921 1524.22998 52.220261 1366.329956 55.055019 2670.699951 55.526749 1629.27002 56.050289 1605.390015 57.034279 1850.75 57.070728 2276.780029 58.06596 23812.949219 60.08157 16595.269531 64.997429 3912.419922 69.070503 4605.990234 70.065781 2342.73999 71.086227 29220.380859 72.045082 6490.990234 72.081512 15314.790039 73.506508 1622.01001 83.085777 1998.75 84.044777 3303.169922 84.081253 11192.400391 85.028923 650688.3125 85.039612 4841.060059 86.060539 2117.929932 86.096977 9969.120117 87.04454 27494.410156 88.076309 2110.879883 89.060379 5883.850098 90.09182 17395.939453 90.587334 1985.290039 92.546852 1986.52002 92.552254 5468.319824 96.081169 7467.080078 98.096863 6720.299805 100.070137 1820.540039 100.075737 10321.629883 103.123283 2998.280029 108.557823 1713.859985 109.02317 10702.929688 111.584412 2361.459961 112.075943 6358.140137 112.552147 1647.410034 114.092377 2715.040039 115.086998 4855.220215 115.123337 2088.02002 117.069893 2941.570068 122.083443 1996.910034 123.091949 10506.879883 124.075821 8902.009766 126.091293 39278.21875 128.071167 2450.98999 129.102112 25122.039062 130.065033 11482.509766 130.073578 1733.319946 131.000671 4960.649902 139.086777 2528.139893 141.065826 7017.660156 141.102356 2241.389893 144.10202 9116.650391 145.039627 3050.070068 145.049332 205521.671875 145.063416 3864.469971 145.066544 4202.120117 149.010788 2560.050049 150.030289 3166.830078 153.049103 2585.899902 155.081116 2078.719971 155.106339 51787.949219 158.081177 3261.290039 167.081329 5690.529785 168.125397 5441.799805 169.096848 28570.859375 169.133408 14639.709961 171.059158 25302.769531 171.149445 3170.97998 173.0112 2341.810059 173.060196 11544.240234 174.159943 3589.219971 175.026825 3268.030029 183.076797 8278.429688 184.079285 9177.429688 185.092255 4370.430176 185.985794 2077.959961 187.026596 9930.320312 195.113342 4573.709961 197.112106 2764.719971 201.054779 32458.509766 203.139282 2733.929932 205.037338 14157.620117 208.368515 1824.869995 209.122528 21311.769531 209.623642 2509.389893 211.108597 11005.780273 213.12291 13247.620117 213.20784 3746.659912 214.119156 4444.689941 214.179642 22637.099609 214.214294 8219.759766 215.057907 56210.628906 215.077652 3360.810059 215.126144 36470.410156 229.049759 15964.110352 229.073914 7364.180176 229.133926 8230.320312 229.155258 6310.740234 238.155136 2134.550049 240.170898 1772.609985 243.053055 2730.23999 246.099808 19679.179688 247.059845 8231.450195 249.114532 1981.969971 255.977982 3321.340088 256.164886 14202.709961 257.131805 12276.019531 273.704834 2981.860107 274.106415 5477.060059 274.158691 6072.75 274.171967 11166.980469 274.201569 362331.21875 274.237701 230015.3125 274.263184 19067.189453 274.5784 5705.569824 287.12912 2319.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390852 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_neopentyl-alcohol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(16)19-12(9-15(5,6)7)8-13(17)18-10-14(2,3)4/h12H,8-10H2,1-7H3/q+1 INCHIAUX=QQRCAGIIHHNXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390852 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390852 SCANS=35066 53.28503 1093.920044 55.055099 11402.75 56.988319 1204.040039 57.070629 1736.920044 58.066002 6242.899902 62.468151 1171.530029 69.07061 9002.009766 69.476357 1122.849976 72.041092 2507.459961 72.045128 57440.171875 72.048927 1170.300049 83.086128 26538.619141 84.080933 1510.969971 92.551407 5172.77002 95.086349 1414.150024 97.101723 9238.950195 100.076157 8847.469727 111.080872 1862.619995 113.287079 1489.400024 115.086197 1764.310059 118.050034 58463.609375 118.057648 1496.48999 120.806473 1422.140015 129.102081 6256.819824 130.065033 15189.320312 141.06575 7029.450195 141.101181 1615.329956 144.065781 1865.140015 159.644913 1239.369995 169.097015 20837.279297 183.076599 3409.120117 185.091873 4862.27002 203.046906 3081.5 203.179245 1587.939941 211.106964 6608.160156 213.122635 11169.599609 213.207245 1587.359985 229.073792 3705.379883 229.134384 14244.679688 246.088699 1960.829956 256.164886 13718.599609 265.027771 1795.97998 274.197357 6717.890137 END IONS BEGIN IONS TITLE=CCMSLIB00017390853 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_neopentyl-alcohol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(16)19-12(9-15(5,6)7)8-13(17)18-10-14(2,3)4/h12H,8-10H2,1-7H3/q+1 INCHIAUX=QQRCAGIIHHNXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390853 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390853 SCANS=35067 50.768589 29466.060547 50.902191 28453.109375 55.052731 40186.71875 55.055119 299213.0625 58.06612 97872.117188 60.081631 165705.140625 68.558319 49965.628906 69.070618 514990.8125 70.065788 33683.210938 71.086227 2381654.0 72.081467 1647078.625 72.084793 35830.28125 80.86557 34292.121094 83.085991 342667.9375 84.081306 135179.453125 85.028938 10873801.0 85.039322 51155.78125 88.076263 201209.4375 90.085983 51779.851562 90.091797 1997526.0 92.548409 79437.773438 92.554314 61475.71875 103.039307 47156.25 137.704163 38850.910156 144.101761 177693.421875 145.049362 5407820.5 155.1064 922192.4375 170.189636 105073.710938 200.892746 37185.128906 204.12294 38687.089844 214.180084 608236.4375 214.215836 867185.0 215.058029 53074.011719 215.12738 673302.375 228.194946 40639.941406 230.21048 340570.65625 235.413666 33712.140625 235.712433 35190.941406 238.534531 35070.890625 256.253479 130536.296875 274.200806 10095951.0 274.236633 24900280.0 274.262939 1209663.25 274.28656 141745.5 274.299377 209464.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390854 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_neopentyl-alcohol (known isomers: 3; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(C)(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-11(16)19-12(9-15(5,6)7)8-13(17)18-10-14(2,3)4/h12H,8-10H2,1-7H3/q+1 INCHIAUX=QQRCAGIIHHNXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390854 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390854 SCANS=35068 50.629921 1524.22998 52.220261 1366.329956 55.055019 2670.699951 55.526749 1629.27002 56.050289 1605.390015 57.034279 1850.75 57.070728 2276.780029 58.06596 23812.949219 60.08157 16595.269531 64.997429 3912.419922 69.070503 4605.990234 70.065781 2342.73999 71.086227 29220.380859 72.045082 6490.990234 72.081512 15314.790039 73.506508 1622.01001 83.085777 1998.75 84.044777 3303.169922 84.081253 11192.400391 85.028923 650688.3125 85.039612 4841.060059 86.060539 2117.929932 86.096977 9969.120117 87.04454 27494.410156 88.076309 2110.879883 89.060379 5883.850098 90.09182 17395.939453 90.587334 1985.290039 92.546852 1986.52002 92.552254 5468.319824 96.081169 7467.080078 98.096863 6720.299805 100.070137 1820.540039 100.075737 10321.629883 103.123283 2998.280029 108.557823 1713.859985 109.02317 10702.929688 111.584412 2361.459961 112.075943 6358.140137 112.552147 1647.410034 114.092377 2715.040039 115.086998 4855.220215 115.123337 2088.02002 117.069893 2941.570068 122.083443 1996.910034 123.091949 10506.879883 124.075821 8902.009766 126.091293 39278.21875 128.071167 2450.98999 129.102112 25122.039062 130.065033 11482.509766 130.073578 1733.319946 131.000671 4960.649902 139.086777 2528.139893 141.065826 7017.660156 141.102356 2241.389893 144.10202 9116.650391 145.039627 3050.070068 145.049332 205521.671875 145.063416 3864.469971 145.066544 4202.120117 149.010788 2560.050049 150.030289 3166.830078 153.049103 2585.899902 155.081116 2078.719971 155.106339 51787.949219 158.081177 3261.290039 167.081329 5690.529785 168.125397 5441.799805 169.096848 28570.859375 169.133408 14639.709961 171.059158 25302.769531 171.149445 3170.97998 173.0112 2341.810059 173.060196 11544.240234 174.159943 3589.219971 175.026825 3268.030029 183.076797 8278.429688 184.079285 9177.429688 185.092255 4370.430176 185.985794 2077.959961 187.026596 9930.320312 195.113342 4573.709961 197.112106 2764.719971 201.054779 32458.509766 203.139282 2733.929932 205.037338 14157.620117 208.368515 1824.869995 209.122528 21311.769531 209.623642 2509.389893 211.108597 11005.780273 213.12291 13247.620117 213.20784 3746.659912 214.119156 4444.689941 214.179642 22637.099609 214.214294 8219.759766 215.057907 56210.628906 215.077652 3360.810059 215.126144 36470.410156 229.049759 15964.110352 229.073914 7364.180176 229.133926 8230.320312 229.155258 6310.740234 238.155136 2134.550049 240.170898 1772.609985 243.053055 2730.23999 246.099808 19679.179688 247.059845 8231.450195 249.114532 1981.969971 255.977982 3321.340088 256.164886 14202.709961 257.131805 12276.019531 273.704834 2981.860107 274.106415 5477.060059 274.158691 6072.75 274.171967 11166.980469 274.201569 362331.21875 274.237701 230015.3125 274.263184 19067.189453 274.5784 5705.569824 287.12912 2319.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390855 PEPMASS=350.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_8-chloro-1-octanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCCCCCCl)C[N+](C)(C)C INCHI=InChI=1S/C17H33ClNO4/c1-15(20)23-16(14-19(2,3)4)13-17(21)22-12-10-8-6-5-7-9-11-18/h16H,5-14H2,1-4H3/q+1 INCHIAUX=CZRFYOLZTNJTIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390855 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390855 SCANS=35069 55.055161 159160.765625 57.034229 94562.929688 57.07074 281907.6875 58.065819 46547.109375 60.08152 198460.890625 67.054893 24811.039062 69.070618 1449607.875 69.073853 22879.380859 71.086166 44898.890625 84.07682 28213.890625 84.081413 126229.15625 85.01828 109907.929688 85.020432 83653.117188 85.028954 15934611.0 85.039597 126501.976562 90.048553 24287.890625 91.031487 85037.4375 92.550827 185499.609375 105.046638 49867.050781 111.116966 205537.09375 129.078445 45287.390625 144.101349 183811.890625 145.049377 4570770.0 147.092896 48510.101562 204.122192 63973.078125 231.114288 492203.1875 231.423813 29005.740234 290.187744 437654.875 291.134644 318602.3125 295.877899 29691.679688 325.918488 34044.660156 350.208557 8778148.0 350.298004 78168.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017390856 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-methoxyphenol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)cc1 INCHI=InChI=1S/C16H24NO5/c1-12(18)21-15(11-17(2,3)4)10-16(19)22-14-8-6-13(20-5)7-9-14/h6-9,15H,10-11H2,1-5H3/q+1 INCHIAUX=FUEWEFANBGSZND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390856 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390856 SCANS=35070 51.937698 2988.159912 53.31599 2912.98999 56.050449 3603.98999 58.06599 65505.070312 59.073849 8016.470215 60.08168 23408.759766 64.997543 4352.450195 70.065727 11447.469727 72.045143 8293.200195 72.08149 9048.94043 77.039703 7905.75 79.054764 6284.200195 82.065712 3890.590088 83.061111 4496.100098 84.044823 5664.240234 84.081238 48900.589844 85.02887 9746.790039 86.060173 4941.370117 86.096909 16642.619141 89.716408 3393.800049 91.05471 12887.870117 92.026512 12570.950195 92.547577 6911.609863 92.553558 6718.709961 95.049629 60905.210938 97.039742 3788.73999 98.060257 9641.540039 100.075974 13153.099609 102.091698 9466.929688 103.054359 25902.310547 105.044907 8051.0 105.070488 10494.120117 107.049408 10582.610352 112.075928 55804.820312 114.091377 4695.109863 115.086906 28177.259766 117.070053 5075.040039 120.038834 7635.580078 120.056732 5178.359863 121.064888 13715.570312 121.075684 3485.02002 122.060318 6156.97998 122.083801 7545.370117 123.044113 1109890.0 123.062698 9415.80957 123.091873 48332.230469 124.051567 3679.669922 124.075592 5359.02002 125.060493 23918.179688 125.070824 19430.009766 126.054779 6906.180176 126.078949 4625.290039 126.091423 4813.509766 127.086708 35813.609375 129.102142 51957.441406 131.049103 10823.929688 133.06488 3933.780029 133.959671 5957.600098 135.055161 16212.05957 135.080338 208090.921875 137.03978 7188.509766 137.070496 5017.060059 138.054382 4455.569824 139.086456 13632.799805 141.065689 8809.169922 142.133606 11950.0 144.101761 64220.039062 144.112381 5587.72998 145.064758 25715.429688 145.1064 5132.640137 148.052032 3939.040039 148.959702 8921.769531 149.059357 61359.378906 150.012619 6824.569824 150.053787 8665.450195 151.039322 7164.140137 152.002289 3922.070068 152.059357 4446.049805 152.082092 6592.149902 153.065887 7292.649902 155.081223 10694.459961 157.097031 4712.97998 161.059433 4975.890137 163.061996 7575.27002 163.075058 110111.789062 166.072266 4345.319824 167.081635 8968.379883 168.076859 34451.980469 169.096573 5285.27002 171.149277 10619.799805 173.058975 5385.189941 175.007736 11424.070312 176.046799 3695.330078 179.100952 3885.949951 180.090134 6995.399902 181.096939 15846.389648 181.119278 4565.140137 182.127731 6010.350098 183.075424 20085.269531 191.001495 3893.469971 191.033936 19468.339844 191.070023 2868817.25 191.09819 13945.860352 191.106079 16379.740234 193.096558 10205.740234 194.08078 5995.259766 194.096146 7526.560059 194.128799 5667.069824 195.11235 20173.109375 196.107758 90891.007812 197.113342 5048.549805 203.039169 13341.019531 204.996704 56096.121094 205.095383 4193.310059 209.090927 4148.220215 217.096176 4160.459961 221.049316 27379.919922 222.122665 5733.220215 224.138641 27234.529297 226.11882 6747.089844 226.154785 10502.629883 227.12532 10436.820312 228.134552 9772.879883 230.0923 6941.470215 231.070633 114424.226562 231.131714 5651.439941 234.975464 7085.77002 237.022812 258134.28125 249.041443 6301.160156 249.0811 121735.117188 250.143234 59095.140625 251.034927 6768.299805 251.090073 38292.089844 256.128723 24537.199219 264.86853 27742.449219 265.116119 4867.509766 279.096375 4250.060059 279.123077 23318.609375 280.665894 5468.549805 292.123474 53454.101562 301.129944 3553.199951 310.086243 5513.649902 310.135986 12591.849609 310.164337 546329.25 310.202515 24997.570312 END IONS BEGIN IONS TITLE=CCMSLIB00017390857 PEPMASS=360.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,10-decandiol (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCCCCCCCO)C[N+](C)(C)C INCHI=InChI=1S/C19H38NO5/c1-17(22)25-18(16-20(2,3)4)15-19(23)24-14-12-10-8-6-5-7-9-11-13-21/h18,21H,5-16H2,1-4H3/q+1 INCHIAUX=GKMUTYLABFXDCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390857 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390857 SCANS=35071 50.791328 4236.839844 53.03949 9561.070312 55.018711 4091.909912 55.055092 292646.5 56.678108 3420.26001 57.034302 14236.530273 57.070679 46281.058594 58.06599 33420.359375 60.081612 59329.128906 67.054817 6598.77002 67.544403 3991.379883 69.070587 277585.0625 71.086258 17462.140625 72.045097 5284.540039 75.010643 3923.429932 81.070473 16825.619141 83.086082 496970.78125 83.428337 4105.160156 84.081444 36020.621094 85.015137 7490.490234 85.018257 24197.410156 85.020393 18357.529297 85.028931 3414259.75 85.037407 21686.449219 85.039658 25260.119141 85.045677 5570.669922 86.096977 13313.339844 90.066551 6234.75 92.548531 10192.969727 92.553886 6914.080078 97.101547 273094.625 101.137077 4011.47998 102.055367 14348.650391 103.03923 12458.379883 111.116783 6265.27002 112.07618 35514.0 113.079308 24702.820312 114.102737 5118.830078 115.123222 5165.790039 123.091553 19657.509766 124.075439 11777.540039 128.001999 4873.330078 129.078156 11542.110352 129.102142 61284.199219 130.105576 11516.549805 144.101608 85461.453125 145.025757 5852.129883 145.049347 1054216.75 147.077774 6232.680176 157.158401 83941.59375 172.096619 8679.080078 173.099487 8140.700195 173.442093 4030.879883 175.162903 5267.299805 193.025436 4425.379883 195.112305 4161.629883 204.122833 9258.959961 241.179199 37458.300781 247.132431 17238.419922 282.900299 7060.27002 289.247925 15136.799805 295.030579 5198.759766 296.257446 22841.960938 300.252716 120347.90625 301.029419 15595.679688 301.20166 36110.441406 315.173004 4326.720215 360.100586 21144.619141 360.178772 14356.830078 360.27359 2725912.75 360.365753 18461.779297 379.060608 4534.200195 END IONS BEGIN IONS TITLE=CCMSLIB00017390858 PEPMASS=246.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-propanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C12H24NO4/c1-6-7-16-12(15)8-11(17-10(2)14)9-13(3,4)5/h11H,6-9H2,1-5H3/q+1 INCHIAUX=ZLIXLSPIYCDPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390858 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390858 SCANS=35072 51.800991 5953.740234 57.03426 33830.960938 58.065941 58776.648438 58.485519 7665.720215 59.073891 11372.780273 60.081669 77220.03125 61.54166 7816.850098 71.533089 8550.360352 72.045151 17608.679688 79.183983 7995.290039 82.065453 10991.990234 84.08136 52263.28125 85.006104 15204.469727 85.015167 17842.199219 85.018272 55990.679688 85.020447 37522.671875 85.028961 7906640.0 85.037529 43923.769531 85.039703 63120.769531 86.097023 18767.759766 92.552803 14236.450195 94.065468 16113.769531 103.039162 18194.25 112.076134 22948.130859 115.086678 27328.019531 122.084282 16580.220703 123.091957 103358.6875 124.075684 18944.509766 125.070229 9691.480469 127.018272 18341.980469 127.075371 2034315.25 128.026077 22575.939453 129.102219 78890.609375 130.105728 27132.849609 140.118164 8505.610352 141.052658 14107.55957 143.11795 12835.820312 144.101761 71848.34375 145.049377 1236480.5 145.086044 16917.080078 147.0914 8968.360352 152.081558 10764.929688 155.013367 11204.080078 157.028946 44891.96875 159.00798 30473.869141 163.081055 12637.330078 165.066635 9306.25 167.117798 20634.550781 168.076508 215771.75 168.089691 13619.209961 169.084122 72438.570312 169.09642 11154.490234 171.147964 12459.160156 182.128647 12584.589844 183.076462 10040.429688 186.148712 225542.65625 187.078537 14034.469727 187.096283 583885.75 188.081726 12265.80957 194.104202 15432.570312 195.111053 14649.94043 196.107895 52047.601562 197.115265 40823.390625 198.123779 88599.523438 200.059738 12400.400391 215.058685 19329.580078 216.113556 34505.550781 217.098312 11869.230469 225.56102 9096.129883 230.611832 13576.959961 231.123657 27634.359375 245.090897 19153.849609 246.09903 63529.160156 246.127274 28616.019531 246.169662 3081339.75 246.633148 32535.339844 259.155212 62623.199219 260.164429 9241.94043 261.170563 22100.539062 END IONS BEGIN IONS TITLE=CCMSLIB00017390859 PEPMASS=300.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-thiophenemethanol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCc1cccs1)C[N+](C)(C)C INCHI=InChI=1S/C14H22NO4S/c1-11(16)19-12(9-15(2,3)4)8-14(17)18-10-13-6-5-7-20-13/h5-7,12H,8-10H2,1-4H3/q+1 INCHIAUX=GVYVLBNWMZNJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390859 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390859 SCANS=35073 53.03952 15712.860352 53.622299 11316.389648 58.063171 15659.139648 58.065941 221116.109375 59.073769 33567.210938 60.081631 68881.882812 67.00267 8877.80957 70.065872 17917.699219 72.045059 40565.171875 80.050041 21507.550781 84.044899 22937.949219 84.081261 109764.6875 85.028793 131797.171875 86.096931 216172.71875 87.100151 74002.539062 92.550743 27886.160156 96.04512 14589.55957 96.998207 54361.160156 97.011017 8839880.0 97.021118 27522.119141 97.024162 68542.976562 98.060272 22468.210938 100.039528 42389.789062 100.076027 72942.148438 110.411072 10700.360352 112.075989 30282.990234 114.091469 117790.0625 115.086746 23447.080078 123.06337 16294.740234 123.091713 57407.378906 123.159508 14764.639648 124.075623 27295.740234 124.094704 11196.339844 125.80191 10912.570312 127.086693 22874.300781 129.102142 173221.296875 131.118011 16737.060547 131.267853 11181.080078 140.069916 17116.460938 141.101944 12281.799805 142.049942 32943.039062 143.045624 11226.299805 144.101837 144541.03125 145.049408 21119.990234 145.134048 12508.099609 152.081085 16096.5 153.064484 14307.669922 153.101395 25518.160156 155.117508 33921.75 155.978943 30196.130859 156.08429 48908.070312 157.09726 46455.289062 167.081299 198561.296875 167.095627 13843.389648 167.118378 14340.320312 168.088074 13475.049805 169.096786 33823.289062 169.133209 20663.390625 170.081314 15697.599609 170.136841 22830.560547 171.076279 93607.539062 171.149155 53842.320312 172.152863 22918.619141 172.168137 11986.660156 179.049896 20658.169922 180.053116 37770.949219 181.056183 41943.941406 181.097244 26731.529297 183.07634 24868.910156 184.010071 96350.257812 184.079285 32558.269531 184.169769 71953.046875 195.112427 177758.703125 196.116608 289908.65625 197.111893 16330.759766 198.123566 71274.148438 199.07077 40611.070312 204.123123 104905.546875 206.103592 15327.830078 209.093018 15982.330078 215.120621 18347.910156 217.062897 12133.80957 217.081161 68890.851562 222.124466 18921.179688 224.138824 44094.289062 225.141953 30985.439453 227.102249 472036.46875 229.228668 26113.550781 240.104645 139433.65625 240.133179 33801.871094 240.170181 86913.679688 241.073502 15784.860352 241.119034 21074.990234 241.173416 337059.4375 255.090561 69047.257812 255.133408 23221.289062 258.116974 18189.039062 258.144257 482253.78125 262.136292 77542.359375 263.143921 13894.0 269.06781 68041.726562 269.49057 11742.969727 269.659821 18991.970703 272.159882 16586.300781 277.59906 11321.490234 277.656281 27067.449219 282.106995 11499.339844 282.144348 68427.476562 284.167145 30599.099609 299.65506 15567.469727 300.040985 474753.5 300.06604 17208.919922 300.125305 1904289.375 300.151581 129602.382812 300.253601 13692.349609 END IONS BEGIN IONS TITLE=CCMSLIB00017390860 PEPMASS=414.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentadecanol (known isomers: 0; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C24H48NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24(27)20-23(29-22(2)26)21-25(3,4)5/h23H,6-21H2,1-5H3/q+1 INCHIAUX=HWBNWBDPYGVLLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390860 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390860 SCANS=35074 52.353729 20068.320312 55.491161 19271.919922 57.034451 25796.150391 57.067951 25138.529297 57.070759 491687.84375 58.06583 31055.759766 60.08157 105188.3125 60.747429 22212.199219 71.086327 315771.09375 84.081337 79417.84375 85.028992 7333556.5 85.101677 199508.1875 92.552856 103992.84375 92.940079 24762.349609 97.398041 20892.009766 99.117111 22629.480469 101.71006 25090.099609 103.587807 26793.119141 129.078217 26183.259766 129.102432 54508.96875 130.105148 26739.150391 144.102463 48662.589844 145.049423 2346124.25 161.003952 25254.199219 242.695251 34379.960938 295.260223 43755.949219 309.937683 25462.099609 354.335693 231577.703125 355.283783 55719.058594 364.270142 26302.859375 385.006958 28556.300781 414.356995 5895246.0 415.047516 27558.369141 END IONS BEGIN IONS TITLE=CCMSLIB00017390861 PEPMASS=406.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-iodophenol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)Oc1ccc(I)cc1)C[N+](C)(C)C INCHI=InChI=1S/C15H21INO4/c1-11(18)20-14(10-17(2,3)4)9-15(19)21-13-7-5-12(16)6-8-13/h5-8,14H,9-10H2,1-4H3/q+1 INCHIAUX=WOSIWEYMFDKCCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390861 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390861 SCANS=35075 58.065781 18051.929688 59.073719 10024.929688 60.081581 71424.117188 68.02639 76629.53125 69.082138 4897.169922 69.24231 4417.490234 71.737793 7929.990234 73.595551 4850.75 76.031914 12137.780273 84.081322 58539.890625 85.028908 11288.629883 85.232384 5683.990234 90.722511 4175.470215 91.054657 5621.910156 92.026161 21592.199219 92.548691 14160.389648 92.554047 5724.089844 94.04171 37155.480469 103.054337 5032.370117 104.062363 100966.460938 115.054321 29299.560547 116.062202 69595.5 118.041283 50177.070312 119.048988 11575.849609 122.981178 6708.339844 123.091599 11649.049805 129.102081 11717.69043 131.049042 1098316.875 132.056839 549919.5625 144.1017 133430.828125 144.110321 3981.159912 145.028259 77238.070312 160.05162 1119716.875 190.934906 133565.953125 190.951218 9302.709961 202.935974 15127.19043 218.929794 496511.53125 220.946289 38221.648438 230.941483 61278.859375 230.963852 9116.759766 244.945541 7609.149902 286.869751 15711.129883 286.889526 29855.660156 286.904907 25218.789062 286.955688 4919094.0 287.021881 31651.029297 346.02887 115143.882812 346.976471 92142.4375 375.15451 7762.220215 406.050049 761750.6875 406.193207 13930.299805 END IONS BEGIN IONS TITLE=CCMSLIB00017390862 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390862 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390862 SCANS=35076 56.263599 1300.23999 57.034328 7832.089844 58.066299 7555.439941 59.073921 3161.580078 60.078461 2934.340088 60.081619 136546.6875 60.083839 2202.0 60.937069 1149.959961 61.029339 2057.679932 70.926918 1255.209961 81.836693 1717.790039 84.081543 1597.920044 84.960281 4289.910156 85.023697 3081.030029 85.028976 122978.273438 85.065483 3046.419922 86.09697 2396.0 86.760513 1533.359985 88.039787 3167.909912 88.655479 1287.640015 89.043083 1342.959961 92.548523 2664.810059 92.553574 1460.030029 102.091682 121847.148438 102.101662 1666.619995 102.970787 2313.870117 103.039307 409775.0 103.053482 2059.350098 106.934601 1658.77002 116.070717 4460.799805 117.074257 10658.769531 117.979553 1488.72998 120.122757 1530.160034 120.981117 1884.47998 121.049759 4125.490234 128.476028 1538.349976 144.102127 1845.560059 150.244247 1414.630005 162.052917 2776.580078 162.084 10965.679688 162.112305 1818035.75 162.134201 11225.959961 162.140823 11670.599609 176.923004 1337.719971 END IONS BEGIN IONS TITLE=CCMSLIB00017390863 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Norursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-BPCOSPLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390863 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390863 SCANS=35077 58.041889 232865.125 60.081242 2314486.25 60.327122 228341.53125 85.028572 774410.6875 93.070007 360971.15625 94.338661 219359.453125 95.085419 252560.75 102.091347 959220.8125 103.039124 2698563.25 105.069344 231491.359375 107.08519 342996.28125 121.10173 296662.0625 135.11705 295100.40625 161.133026 378286.59375 162.112656 11275886.0 172.200089 234095.234375 179.448486 240377.4375 263.538971 325262.78125 343.262695 473915.25 383.44519 282358.25 522.378906 4343307.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390864 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Norursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-BPCOSPLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390864 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390864 SCANS=35078 50.493679 66518.929688 54.332432 61687.96875 56.701389 59833.640625 60.081169 283636.34375 60.207279 63826.960938 70.394409 79373.640625 81.069977 154459.09375 85.028687 628979.8125 91.867188 121898.84375 93.070053 141503.078125 95.085701 111618.070312 100.379662 66679.039062 105.070053 160319.921875 107.085709 232301.703125 119.085983 191512.921875 121.101578 326099.90625 133.101257 146991.921875 135.117004 101269.992188 141.9729 74019.539062 143.677719 100545.976562 147.117905 95761.859375 149.132935 157218.3125 159.11676 84664.578125 161.133087 96785.703125 173.132553 100829.523438 175.148682 149293.3125 201.164322 91831.789062 212.919189 93255.421875 427.28476 126873.273438 476.223541 94627.179688 522.379761 701497.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390865 PEPMASS=522.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Norursodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H51NO6/c1-18(13-27(36)37-21(16-26(34)35)17-31(4,5)6)22-7-8-23-28-24(10-12-30(22,23)3)29(2)11-9-20(32)14-19(29)15-25(28)33/h18-25,28,32-33H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25+,28+,29+,30-/m1/s1 INCHIAUX=IKDCDGSSDCBLBQ-BPCOSPLKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390865 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390865 SCANS=35079 57.034061 70005.40625 60.081409 281346.4375 67.054657 108345.328125 81.066078 59631.558594 81.069801 298688.8125 81.634216 69742.34375 84.863998 53157.0 85.028557 1163722.0 93.070297 218887.9375 95.085876 211254.96875 103.141289 60635.441406 105.070557 140172.796875 107.08596 267387.84375 109.10173 149946.203125 119.085983 179438.671875 119.447113 54975.460938 121.101349 464768.0 133.101944 196747.046875 135.117371 201219.875 145.101379 85926.453125 147.117462 115958.5 149.133301 177010.015625 152.040161 65160.910156 159.117584 118335.601562 161.133072 147691.671875 165.423035 57234.359375 173.133209 78622.46875 175.14798 138421.96875 187.148178 94038.828125 201.164124 130660.78125 283.243469 135834.25 307.241364 80071.8125 427.287689 103992.03125 522.379456 1002975.3125 525.105469 78794.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390866 PEPMASS=546.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dehydrocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H47NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-19,21-24,29H,7-17H2,1-6H3/t18-,19+,21?,22-,23+,24+,29+,30+,31-/m1/s1 INCHIAUX=NGNSXBFOXQBMES-WUDUFPHBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390866 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390866 SCANS=35080 58.065529 63256.488281 60.08128 123891.007812 70.389183 29725.330078 75.929153 33563.871094 81.070198 45252.710938 85.028671 432743.5 86.096497 58721.5 87.258141 32548.699219 87.796349 32794.789062 91.054428 33196.710938 93.069794 43361.921875 95.085457 35599.101562 100.016533 38788.78125 121.064934 62664.679688 126.248093 34310.539062 128.673218 34566.558594 129.102234 343544.0625 130.105988 98207.890625 144.102402 68203.851562 147.117767 51622.710938 156.125412 40350.949219 157.102921 54228.5 161.096375 45910.789062 169.101379 45771.609375 183.118286 37086.601562 195.116806 59226.148438 197.133026 55677.148438 209.132248 56633.96875 211.146881 41252.660156 291.17392 41135.691406 301.754272 39928.75 301.917419 38599.621094 321.220947 62054.648438 367.227936 84590.15625 533.939819 36743.601562 546.341431 467403.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390867 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390867 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390867 SCANS=35081 54.654621 973.969971 57.034279 2265.189941 58.06353 1097.27002 58.066238 3159.209961 58.282372 1032.660034 59.07415 1045.189941 60.081581 38126.578125 62.95306 878.700012 66.356087 1017.559998 74.629967 1062.77002 82.374634 1225.77002 85.028938 33039.871094 85.033241 768.22998 85.589279 1175.920044 92.550209 11456.740234 102.085258 1845.640015 102.09166 32313.949219 103.039268 108274.257812 103.049232 1855.459961 108.693024 1063.660034 117.138153 948.659973 138.993057 1452.170044 162.076355 1646.670044 162.112244 504861.53125 END IONS BEGIN IONS TITLE=CCMSLIB00017390868 PEPMASS=607.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ursodeoxycholyl sacrosine_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)N(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H58N2O7/c1-21(8-11-29(39)35(4)19-31(42)43-24(18-30(40)41)20-36(5,6)7)25-9-10-26-32-27(13-15-34(25,26)3)33(2)14-12-23(37)16-22(33)17-28(32)38/h21-28,32,37-38H,8-20H2,1-7H3/t21-,22?,23+,24?,25-,26+,27+,28+,32+,33+,34-/m1/s1 INCHIAUX=CKQQHWUTPVJONO-WKFXOAQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390868 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390868 SCANS=35082 53.970261 36923.710938 56.27174 36049.96875 57.070801 32488.939453 57.191978 33172.660156 58.066002 88156.53125 59.073681 43732.050781 60.081619 762800.4375 61.084679 74433.34375 63.63633 41133.96875 63.78035 39390.230469 67.054817 130426.398438 67.599586 111408.273438 67.603661 1157406.875 69.07058 62404.929688 77.360413 39001.941406 79.054741 130007.703125 81.066353 43245.890625 81.070557 329704.125 82.073593 87853.382812 82.815918 47958.570312 83.085693 59392.46875 84.081306 59923.03125 85.024582 49975.199219 85.028999 690366.125 85.06543 291389.9375 86.032112 120025.203125 90.055496 448334.96875 91.054527 80143.796875 92.551422 257149.0625 93.070427 342330.0 94.073387 63272.558594 95.08596 461061.21875 96.089142 110846.953125 102.091583 429457.03125 103.039368 1324946.25 103.046249 29092.890625 103.094643 64527.96875 104.042549 174179.046875 105.070099 417056.90625 106.073357 152059.40625 107.085983 407765.6875 108.089127 142480.09375 109.02861 100847.953125 109.101517 261979.0625 110.104652 124684.609375 117.06974 111324.726562 119.085678 463533.21875 120.08873 147628.5 121.101181 363500.625 122.104652 150738.890625 123.092072 104388.421875 123.116867 73278.367188 128.214935 45089.539062 129.069565 66495.90625 129.078781 56782.96875 130.086136 91105.367188 131.033585 368382.34375 131.085297 312929.46875 132.037506 84805.84375 132.08876 82199.3125 133.101196 467385.90625 134.104462 139125.375 135.11676 308009.125 143.085251 162655.0625 144.090805 95833.148438 144.101807 755643.25 145.101288 387737.46875 146.104233 160172.6875 147.116898 515121.125 148.120346 234538.390625 148.129959 46628.5 149.132202 265036.25 150.135483 122620.25 152.105438 77445.476562 157.100998 187222.28125 158.104141 180130.6875 159.116394 471329.0625 160.120239 159585.53125 161.132538 322496.28125 162.11232 12337040.0 162.134735 257094.640625 162.165436 57032.089844 163.11586 3405316.0 163.147766 150759.546875 169.100876 84511.28125 170.104263 70652.46875 171.116577 154684.40625 172.096649 100194.226562 172.120865 64023.25 173.132294 174683.78125 174.060486 44853.039062 174.075958 1854300.0 174.136047 121774.882812 175.079819 398706.59375 175.111679 129868.578125 175.148026 250426.984375 176.151367 166972.265625 177.127335 250622.0 177.162338 53913.441406 178.13028 147481.96875 183.115295 68707.328125 185.132431 223447.78125 186.137802 46071.238281 187.147598 118177.75 188.151642 165299.0625 189.128204 67476.359375 191.143005 73926.28125 197.131683 112859.632812 198.13681 72045.742188 199.148224 145657.421875 200.151581 135039.703125 201.163483 197928.078125 202.16748 143688.171875 211.147125 130298.976562 212.151398 105223.882812 213.163361 209146.46875 214.167114 163939.59375 215.179825 144407.421875 216.182327 124708.828125 218.162384 47266.78125 225.163193 110316.523438 226.168045 95634.039062 227.178879 101346.65625 228.182083 69827.203125 229.158325 66085.929688 239.178833 140697.828125 240.182617 179438.0625 242.198227 57008.410156 254.19902 87618.90625 255.207748 138571.78125 256.118073 239425.828125 256.214661 60633.050781 257.121063 169084.28125 266.198425 51223.199219 280.21579 60744.550781 321.258057 154799.375 322.164612 59624.570312 322.260956 278206.875 324.180267 54119.128906 339.267822 157069.453125 340.271088 340314.9375 350.195587 58551.539062 351.195557 54710.128906 421.770142 46676.351562 513.340332 321311.1875 549.358826 162454.828125 578.773743 61897.390625 608.434326 20523988.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390869 PEPMASS=629.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Ursodeoxycholyl sacrosine_Carnitine (known isomers: 2; isobaric peaks: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)N(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H58N2O7/c1-21(8-11-29(39)35(4)19-31(42)43-24(18-30(40)41)20-36(5,6)7)25-9-10-26-32-27(13-15-34(25,26)3)33(2)14-12-23(37)16-22(33)17-28(32)38/h21-28,32,37-38H,8-20H2,1-7H3/t21-,22?,23+,24?,25-,26+,27+,28+,32+,33+,34-/m1/s1 INCHIAUX=CKQQHWUTPVJONO-WKFXOAQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390869 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390869 SCANS=35083 50.923199 9443.25 51.024071 15565.969727 53.43494 10775.299805 55.01865 10619.719727 55.05508 19429.429688 56.909729 9976.549805 57.070641 11020.580078 59.52589 23255.779297 64.037102 22750.310547 64.040749 244124.390625 66.041862 34805.28125 67.055061 99166.5 69.028412 9774.679688 69.070488 33720.738281 70.45224 11709.129883 77.039146 26795.039062 79.054817 189645.015625 81.07048 234514.9375 83.086037 50194.878906 85.065277 154683.109375 90.047127 19834.800781 90.055473 1053863.875 90.060226 14974.480469 90.061401 20824.25 91.054764 113985.039062 92.550377 168554.046875 93.070412 252110.453125 95.049347 23633.169922 95.086029 241965.34375 97.064934 18142.160156 97.101593 18839.929688 98.060493 40640.210938 102.055191 37425.710938 103.05455 1362508.375 105.07016 307529.28125 107.049393 729378.6875 107.056709 28016.619141 107.0858 321633.6875 109.065063 25693.650391 109.101357 195170.5 111.080727 34214.859375 117.070267 83769.773438 119.076927 15809.879883 119.085632 366877.0625 121.064697 72046.84375 121.101334 316111.8125 123.080544 52663.230469 123.11673 68004.929688 125.096313 133606.484375 126.054947 125402.5625 126.091118 26056.560547 128.070312 59590.71875 128.106705 15432.919922 129.069992 42544.199219 129.253235 12706.110352 131.049103 2057435.75 131.085449 257930.625 133.101074 374731.3125 135.08078 17588.800781 135.11673 245364.359375 137.059586 48340.800781 137.096252 33652.101562 137.132263 14447.209961 138.063171 17719.929688 141.069809 18523.189453 142.077652 19049.570312 143.085464 162467.671875 144.093018 19181.240234 145.100983 348972.28125 145.183655 11780.490234 147.080429 11799.05957 147.116684 409976.125 149.041992 17863.970703 149.047348 25724.279297 149.059631 865726.75 149.095856 39407.589844 149.132401 290054.28125 149.143463 21447.800781 150.340668 12467.169922 151.111343 64781.71875 153.127289 24334.169922 154.086349 27962.980469 155.084717 62353.699219 157.101028 216430.703125 158.108536 15126.719727 159.116592 503190.65625 161.096039 20470.720703 161.132217 473685.84375 163.111481 102258.117188 163.136215 13867.280273 163.14769 83425.5625 165.127457 40738.839844 167.069504 15486.650391 169.100937 97817.8125 171.116669 152227.4375 172.096817 137159.65625 173.097672 15517.75 173.132217 278343.875 175.111511 91168.039062 175.147858 419613.96875 177.127167 340814.34375 177.1418 22055.119141 181.101974 20516.769531 182.108948 15904.629883 183.116821 100123.679688 185.132202 257423.96875 187.147827 201428.25 189.127228 99057.453125 189.163406 150282.0 190.085938 19781.439453 191.142807 137744.34375 192.101761 36933.378906 195.117981 23853.880859 196.124832 19468.75 197.132446 114732.960938 199.148087 250590.140625 201.12764 18952.519531 201.163483 534016.4375 201.182617 17796.949219 203.142944 85816.578125 203.179565 54751.359375 205.158585 34021.671875 209.133499 16881.199219 211.147797 291316.8125 212.15593 13797.629883 213.163498 249760.65625 215.146957 58579.839844 215.179092 514218.59375 217.158173 133319.90625 217.192841 19560.089844 220.096115 39816.75 225.163834 202835.15625 227.179108 167596.078125 229.1586 155561.140625 229.19429 107114.203125 231.173813 84682.5 237.164062 37361.859375 238.057404 87253.28125 238.107025 10948454.0 238.172897 26503.339844 238.289612 13761.19043 239.178864 234695.40625 239.200394 18230.849609 241.19455 118970.757812 243.173965 81326.132812 243.210907 54493.929688 245.189743 25673.480469 251.179062 58920.441406 253.195572 70115.757812 254.203125 83235.617188 255.211227 50016.628906 257.189606 120256.289062 265.19455 106843.84375 267.210419 31875.410156 271.205841 22436.199219 279.21109 49711.890625 281.225769 27845.169922 283.205292 29577.230469 293.2258 24163.720703 295.24234 40488.429688 297.22287 21153.039062 297.25769 65941.523438 311.237335 30298.300781 311.273132 22011.580078 320.1203 8091.419922 320.149048 415077.65625 320.187531 19821.970703 321.257111 1007263.3125 334.16391 17215.900391 339.224121 22019.849609 339.267731 1507048.875 346.165771 14574.44043 348.181305 17191.539062 354.865875 14746.339844 357.280334 29584.740234 374.196777 69290.859375 376.210327 15335.19043 382.308868 29626.070312 386.196014 15560.629883 388.211243 44020.839844 400.211456 62231.121094 402.226929 55021.039062 410.304626 504528.46875 412.211609 25779.429688 414.226562 102544.039062 416.241028 18283.449219 426.226471 43889.210938 428.244385 59037.53125 428.315094 508119.15625 440.243042 16237.160156 442.256378 17314.449219 446.326477 214551.484375 454.257751 70279.59375 466.259674 25898.779297 468.274475 38594.351562 480.272217 24984.740234 482.295807 17256.609375 494.29071 40043.859375 558.357727 154765.203125 576.186218 21509.289062 576.367493 4557901.0 576.556702 31377.779297 594.377686 576864.3125 594.474854 13810.610352 612.386353 32639.660156 END IONS BEGIN IONS TITLE=CCMSLIB00017390870 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390870 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390870 SCANS=35084 57.034191 31617.890625 57.407021 13328.549805 58.06599 29421.310547 58.50042 12939.980469 58.589359 10998.509766 58.85601 11905.990234 60.081669 641096.75 60.221779 11709.150391 85.023827 29637.710938 85.029007 529246.3125 89.447243 13433.799805 92.548119 36678.769531 92.554092 23824.919922 102.091743 556350.625 103.039383 1929748.0 103.044899 36083.648438 121.050034 16547.119141 127.945236 15658.480469 136.496201 15166.589844 136.908646 15860.80957 153.630234 15029.30957 155.260986 14423.230469 162.11235 8157753.5 162.140167 57232.878906 163.555038 17466.619141 170.786179 20803.259766 END IONS BEGIN IONS TITLE=CCMSLIB00017390871 PEPMASS=350.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=S-2-(4-Isobutylphenyl) propionic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)cc1 INCHI=InChI=1S/C20H31NO4/c1-14(2)11-16-7-9-17(10-8-16)15(3)20(24)25-18(12-19(22)23)13-21(4,5)6/h7-10,14-15,18H,11-13H2,1-6H3 INCHIAUX=MPGVGVONWHJWJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390871 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390871 SCANS=35085 50.79874 1107.75 51.285702 1320.829956 58.983711 1348.030029 60.08144 5179.77002 68.085136 1350.040039 79.341759 1431.569946 85.021233 1767.75 85.023682 1907.150024 85.028938 88824.320312 85.036583 2058.310059 92.549698 2792.51001 95.914574 1417.540039 105.070053 4309.950195 108.388512 1672.75 115.192017 1461.719971 119.085609 4285.040039 122.862633 1445.359985 144.101593 4302.649902 161.132233 66728.242188 195.513916 1364.290039 207.138687 1421.079956 288.581421 1466.099976 291.1586 18101.269531 296.751892 1437.449951 350.188812 3288.929932 350.23172 68994.851562 356.211731 1546.619995 END IONS BEGIN IONS TITLE=CCMSLIB00017390872 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390872 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390872 SCANS=35086 55.37291 954.219971 57.034309 2226.76001 58.063751 2083.840088 58.06583 6495.129883 59.073929 1553.949951 60.081612 74593.476562 60.083809 1231.599976 60.084751 2228.540039 77.972343 1186.780029 84.081306 1550.300049 84.960251 23959.230469 85.023697 1298.140015 85.028961 51684.859375 85.032639 1277.189941 85.06517 1548.630005 86.096962 1678.140015 92.552063 2468.659912 94.809517 1311.97998 101.071312 6518.830078 102.091721 63139.371094 102.098557 3072.100098 102.970551 10463.150391 103.039307 232483.109375 108.916039 1319.5 111.09185 2560.169922 114.114792 1588.800049 114.956253 2364.030029 115.963943 2172.189941 116.971901 9057.259766 117.054863 2441.77002 117.979347 7146.109863 120.98082 9643.080078 121.049843 3244.98999 125.986557 2013.530029 132.96611 2405.790039 143.117462 2072.360107 143.996826 5754.029785 144.102127 2319.590088 145.097061 5151.299805 154.133453 5131.959961 162.006943 1516.199951 162.057678 2400.120117 162.083923 8412.320312 162.112305 1526759.75 162.134277 9436.009766 162.14093 10500.389648 162.172852 2015.369995 170.164627 3966.530029 END IONS BEGIN IONS TITLE=CCMSLIB00017390873 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390873 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390873 SCANS=35087 50.00354 2231.360107 54.484291 2112.439941 57.034359 6598.709961 58.066181 8926.790039 60.07856 3657.159912 60.08165 116568.617188 73.456543 2459.860107 84.960274 31623.609375 85.02903 84029.226562 90.727783 2572.810059 92.551514 5130.379883 96.063713 2514.659912 102.091728 95220.71875 102.097366 2317.5 102.970909 4645.350098 103.032227 6197.47998 103.039383 327766.5 103.044693 6003.779785 111.091568 3599.360107 115.541763 2954.949951 120.98098 4208.089844 143.996826 5110.25 154.134048 3633.48999 162.055984 3075.459961 162.083862 11922.849609 162.11235 1733205.375 162.148209 4398.890137 END IONS BEGIN IONS TITLE=CCMSLIB00017390874 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-CUQLFCBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390874 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390874 SCANS=35088 57.034229 4184.569824 58.06612 5968.540039 59.595928 9665.110352 59.599171 84901.867188 60.081612 102840.65625 60.372261 2920.26001 63.082218 2244.179932 66.112877 2224.860107 67.054947 9519.69043 69.070587 3007.75 79.054718 7031.680176 81.070518 31977.550781 83.085899 10762.629883 85.024277 5285.02002 85.028976 63857.789062 85.065399 4458.529785 89.563393 2801.949951 91.054703 9313.0 92.552818 18267.779297 93.070389 21358.490234 95.085968 38947.070312 99.044319 8003.200195 100.684639 3156.639893 101.060181 6952.879883 102.085297 6222.759766 102.091698 91827.757812 102.098457 4752.72998 103.039307 248658.0625 105.070168 19699.439453 107.085762 39414.359375 109.101433 27278.130859 119.085587 22650.75 121.10141 33877.191406 123.116898 5940.509766 127.075348 5487.589844 131.085159 6837.649902 133.101105 38885.398438 134.095856 3483.409912 135.107361 5407.879883 135.116852 67762.84375 145.101089 11274.349609 147.116791 37686.449219 149.095612 3564.110107 149.132431 40283.050781 159.117004 17111.089844 159.128723 3311.439941 161.132294 55669.839844 162.0849 9054.759766 162.112289 1596668.875 163.111557 8347.25 163.148056 22811.380859 167.106705 4286.009766 167.923126 3217.530029 171.117126 3679.580078 173.132324 7173.939941 175.112 3172.080078 175.148178 31714.980469 177.127457 19510.710938 177.945801 2912.949951 179.106445 4287.060059 181.122284 12229.070312 187.148193 8157.720215 189.126221 3513.100098 189.163513 9801.459961 193.122101 10167.549805 195.137711 29565.839844 201.163116 15678.519531 203.178207 4601.359863 207.138123 13695.610352 209.153839 7381.060059 211.148407 4462.209961 215.17923 12879.44043 229.196228 6197.839844 235.168579 4581.259766 243.21019 4827.890137 247.168991 13574.129883 257.227478 6912.060059 261.184906 5247.109863 275.200531 12968.620117 289.21637 4929.819824 339.269073 6761.529785 357.277588 83467.46875 536.393921 1523183.0 546.593811 3284.73999 END IONS BEGIN IONS TITLE=CCMSLIB00017390875 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-CUQLFCBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390875 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390875 SCANS=35089 56.418419 1442.119995 59.538311 1668.869995 59.59621 1831.26001 59.599049 4327.640137 60.08152 2970.23999 65.380638 1853.5 74.056168 1948.890015 81.070396 4106.490234 85.029007 20502.789062 92.547836 2274.719971 92.552887 3425.800049 93.070358 2826.350098 95.085953 4794.72998 95.170677 2011.52002 105.070717 2947.919922 107.085564 4449.319824 109.101433 2223.040039 119.085777 3877.959961 121.068993 1591.189941 121.101189 4564.609863 131.114502 1928.380005 133.101334 2320.77002 134.386017 1617.48999 135.116943 6762.930176 144.101776 3557.659912 145.102219 2667.330078 147.116547 4358.549805 149.132401 6771.790039 157.049561 7944.709961 157.100525 1899.829956 159.115936 2989.719971 161.132111 5001.040039 162.111877 8830.139648 163.147324 2203.820068 175.147476 3240.899902 201.164307 1985.869995 233.433456 1688.02002 280.177124 1854.290039 441.299835 4960.830078 536.393921 88055.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390876 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-CUQLFCBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390876 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390876 SCANS=35090 51.453739 5521.069824 55.055099 31461.359375 57.03437 17295.929688 58.065979 9729.049805 59.59597 45695.929688 59.599331 330902.84375 60.081631 242149.953125 67.054916 60175.109375 69.070663 23688.390625 79.054893 72363.84375 81.070534 209361.421875 83.086288 35027.660156 84.064293 6148.600098 84.081398 9140.320312 85.028992 1517962.625 85.065323 20006.990234 90.775749 7191.109863 91.054863 71991.710938 92.546654 12708.139648 92.552994 35470.78125 93.070374 237597.421875 95.049362 6959.5 95.085999 245911.140625 101.060158 63805.140625 103.039291 40920.300781 105.070198 164284.328125 107.079979 5282.700195 107.085831 325296.03125 109.065437 15962.759766 109.101448 159793.53125 117.07016 20421.369141 119.085716 203256.015625 121.065788 8462.379883 121.10128 267922.0625 121.110039 10629.480469 123.080513 12855.5 123.116966 46740.738281 129.069748 8151.02002 129.078506 18022.439453 129.884003 7291.879883 131.085526 58273.46875 133.10112 252941.953125 134.096115 20873.759766 135.081177 8819.839844 135.106186 16386.800781 135.10878 9898.719727 135.116776 574691.0 137.095978 13405.320312 143.08551 21627.689453 144.093658 5817.77002 144.101913 234487.140625 145.101074 126370.929688 147.116684 284603.8125 147.128418 11148.280273 149.132431 385535.3125 149.144592 17259.130859 157.049484 445382.84375 157.062515 17172.449219 157.100876 39135.921875 159.106552 5283.819824 159.116821 203462.046875 161.097336 9309.830078 161.120834 6092.709961 161.132339 406758.34375 163.111923 31601.039062 163.147888 134731.0625 169.101044 18230.730469 171.116913 24916.730469 173.132477 97549.046875 175.111954 31383.939453 175.147858 226658.703125 177.127258 209769.015625 177.164108 21298.990234 183.117081 23908.75 185.08107 22034.890625 185.132172 43546.878906 187.148239 68734.421875 189.128128 13569.990234 189.163422 80971.726562 189.449478 7551.990234 191.143372 22845.099609 195.138306 23291.210938 197.132446 25113.619141 199.147293 35550.839844 201.16362 172456.46875 203.143433 22061.580078 203.17981 24167.089844 205.208893 8073.620117 207.63736 7554.930176 209.133209 11281.280273 211.096786 8133.870117 211.147141 53541.710938 213.16394 52841.539062 215.179443 95317.257812 217.194611 39484.601562 225.163971 23133.779297 227.179901 16859.189453 229.159073 22141.109375 229.194595 18045.490234 231.173431 8540.55957 239.179382 64684.03125 241.196671 12528.009766 243.210953 15529.330078 245.191544 7794.419922 253.194977 14369.450195 254.202835 16120.160156 257.18988 12761.490234 257.228577 7622.430176 264.539856 9599.980469 265.143402 41894.339844 265.195923 11459.94043 277.143738 37514.390625 279.158722 175784.640625 279.209351 11642.820312 291.158356 65587.25 293.174835 23737.300781 295.241302 11745.450195 297.258789 15863.110352 305.17514 36022.449219 307.187836 9280.280273 319.191132 27470.550781 321.256866 89506.476562 331.189819 69775.523438 333.205627 42353.121094 339.268433 22006.779297 345.207001 46722.660156 347.222229 24827.259766 357.279907 16525.550781 359.22168 102900.546875 373.237946 18968.160156 385.237457 29395.980469 397.966156 8331.969727 399.253448 19787.480469 441.299286 378746.3125 536.178406 18934.279297 536.224365 45406.269531 536.259094 36561.929688 536.394104 6264036.0 536.530762 23619.960938 536.564331 47159.101562 END IONS BEGIN IONS TITLE=CCMSLIB00017390877 PEPMASS=558.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-CUQLFCBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390877 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390877 SCANS=35091 55.477909 8880.370117 62.9258 1687.640015 73.962059 1718.140015 85.58989 2136.639893 92.548477 3752.97998 92.553413 2390.429932 99.031967 1632.119995 106.031807 1751.859985 107.010674 11365.959961 113.121758 1879.599976 133.101181 1981.77002 301.444977 2448.070068 322.26001 4132.22998 340.271057 4418.350098 347.985809 2082.820068 358.286072 2238.689941 415.28009 15851.30957 499.301819 162680.375 504.339294 2424.780029 END IONS BEGIN IONS TITLE=CCMSLIB00017390878 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390878 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390878 SCANS=35092 56.004341 8457.259766 56.05759 7922.029785 57.034328 109661.476562 58.063278 23210.960938 58.066391 108527.960938 59.073631 54058.96875 60.07518 11202.580078 60.0816 2009273.25 61.02932 13167.120117 65.365761 9835.870117 66.760231 9454.009766 77.502937 9406.519531 84.960327 53170.320312 85.025017 35638.921875 85.028938 1877030.625 92.55175 32380.660156 100.306763 9132.769531 102.084427 23302.160156 102.086372 24923.939453 102.091667 1832453.75 103.021263 14969.209961 103.025124 38132.171875 103.028427 43188.679688 103.033989 107115.078125 103.039284 6176220.5 103.053467 34261.730469 103.057533 14420.730469 121.049843 28317.669922 162.027191 13365.450195 162.052856 21383.589844 162.067764 38683.429688 162.075775 68296.75 162.084259 169908.65625 162.112259 26089052.0 162.134262 88203.507812 162.140884 174472.546875 162.164627 34636.679688 END IONS BEGIN IONS TITLE=CCMSLIB00017390879 PEPMASS=344.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dodecanoic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3 INCHIAUX=FUJLYHJROOYKRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390879 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390879 SCANS=35093 55.04282 1129.75 60.081459 4283.169922 71.08606 1391.030029 85.029053 89165.960938 85.033546 1159.540039 85.034439 1690.47998 92.548698 2081.949951 95.085991 2450.02002 98.984627 9707.969727 109.100723 1827.619995 120.205788 1448.930054 144.102448 4532.100098 174.99231 5036.540039 183.174057 5205.700195 197.653168 1356.579956 221.333511 1395.47998 251.002335 1638.23999 252.028183 1704.660034 279.615692 1472.790039 285.205627 14416.089844 344.278992 56516.019531 END IONS BEGIN IONS TITLE=CCMSLIB00017390880 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hyodeoxychcolic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-29(37)38-21(16-28(35)36)18-32(4,5)6)23-8-9-24-22-17-27(34)26-15-20(33)11-13-31(26,3)25(22)12-14-30(23,24)2/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21?,22+,23-,24+,25+,26+,27+,30-,31-/m1/s1 INCHIAUX=FAZCKVSTACIECA-UAJQCZHPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390880 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390880 SCANS=35094 51.840149 1640.079956 56.213112 1527.119995 57.728439 1691.160034 59.596539 1753.439941 59.59919 5747.72998 60.08149 5112.240234 60.249329 1518.400024 67.916939 1759.23999 81.070236 2409.439941 82.449753 1980.589966 85.028923 22662.199219 92.548241 8598.450195 92.55455 3893.350098 95.085823 2089.080078 101.389969 1935.97998 105.070007 2712.949951 105.677254 1765.050049 107.085564 3240.090088 119.085709 2932.699951 121.101097 3463.800049 123.533417 2244.300049 129.102386 2414.669922 133.100967 2512.209961 135.116562 10163.730469 147.116531 4492.669922 148.334229 2355.01001 149.132721 4150.169922 157.049957 4141.779785 159.117126 3164.75 161.132416 12236.320312 175.148407 2496.320068 186.56282 1923.060059 201.163452 5001.220215 215.178696 2870.350098 295.324219 1908.439941 441.297577 9928.459961 459.533539 1926.560059 464.39621 1966.01001 531.728027 2081.090088 536.311523 3936.389893 536.393738 113855.460938 END IONS BEGIN IONS TITLE=CCMSLIB00017390881 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390881 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390881 SCANS=35095 50.17997 857.429993 50.60273 785.929993 51.069462 943.409973 57.765079 929.590027 60.081619 17572.740234 76.803162 995.890015 85.028931 14384.769531 92.552139 1778.160034 102.091637 13581.400391 103.039307 40581.789062 103.046257 1308.089966 138.992615 8595.339844 162.008209 1453.01001 162.112442 198881.234375 162.127258 11356.549805 END IONS BEGIN IONS TITLE=CCMSLIB00017390882 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390882 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390882 SCANS=35096 51.506721 2986.350098 53.818031 2744.310059 54.08046 3418.139893 57.034321 51896.351562 58.063301 10684.589844 58.066422 51200.800781 59.073608 22974.25 59.463451 3490.360107 60.081631 944360.8125 61.029251 6961.669922 61.767448 3815.48999 84.960197 41421.730469 85.028976 894011.4375 89.572304 4220.259766 92.548103 10647.679688 92.55397 8859.370117 96.677467 4184.200195 102.086594 17482.439453 102.091713 920334.6875 102.970558 7764.830078 103.025208 22175.589844 103.028198 17764.259766 103.03933 2841939.0 103.053673 18463.019531 116.972069 7458.939941 121.049637 15577.69043 143.997391 6009.830078 161.114594 5823.569824 162.059052 14411.139648 162.07579 28562.609375 162.084122 70189.828125 162.090393 63942.089844 162.112305 11601912.0 162.140945 68418.046875 162.157043 15851.919922 162.173447 9449.849609 163.119522 5603.0 END IONS BEGIN IONS TITLE=CCMSLIB00017390883 PEPMASS=552.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hyocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-26(36)39-20(16-25(34)35)17-32(4,5)6)21-8-9-22-27-23(12-14-30(21,22)2)31(3)13-11-19(33)15-24(31)28(37)29(27)38/h18-24,27-29,33,37-38H,7-17H2,1-6H3/t18-,19-,20?,21-,22+,23+,24+,27+,28-,29+,30-,31-/m1/s1 INCHIAUX=FJBWQUMISMCNKY-XWAGOPPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390883 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390883 SCANS=35097 57.03392 37476.699219 60.081299 169889.734375 60.20121 34018.410156 61.185268 39360.039062 62.16753 37270.988281 62.704849 34660.050781 67.054482 56060.730469 81.07019 59964.671875 85.028587 768158.5625 91.867203 63865.671875 93.069679 66471.742188 95.085609 66645.710938 105.070084 123100.8125 107.085564 46094.78125 119.085831 102776.289062 131.086121 48619.980469 133.101395 59424.699219 135.11702 79502.773438 144.102448 55922.261719 145.101898 46323.269531 147.117218 75073.75 159.117279 164403.15625 173.132645 58478.148438 178.095016 43932.351562 185.132782 50386.378906 187.967224 43936.921875 199.149109 100676.203125 225.116257 41052.390625 253.359482 45232.800781 399.040741 47996.320312 439.285828 102049.609375 552.389282 579224.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017390884 PEPMASS=552.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Hyocholic-acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-26(36)39-20(16-25(34)35)17-32(4,5)6)21-8-9-22-27-23(12-14-30(21,22)2)31(3)13-11-19(33)15-24(31)28(37)29(27)38/h18-24,27-29,33,37-38H,7-17H2,1-6H3/t18-,19-,20?,21-,22+,23+,24+,27+,28-,29+,30-,31-/m1/s1 INCHIAUX=FJBWQUMISMCNKY-XWAGOPPUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390884 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390884 SCANS=35098 60.078732 40419.308594 60.081249 221134.03125 67.054832 38274.488281 79.678741 28533.169922 80.149498 32564.390625 81.070236 123644.367188 85.028587 923464.375 87.493599 29014.060547 88.490738 33167.679688 91.866608 37731.828125 93.069939 56104.53125 94.562576 31925.859375 95.086113 97897.726562 105.069977 86398.046875 107.085701 74112.296875 119.085968 50024.269531 121.101631 67875.3125 131.085709 51042.828125 133.101517 103345.179688 135.069458 33266.808594 135.117538 88082.023438 144.102417 97431.546875 145.101807 49510.488281 147.117035 71073.46875 149.133072 44153.980469 153.772705 40958.628906 154.326202 32283.839844 157.050659 46079.800781 159.117081 200280.203125 161.133133 70346.429688 161.718552 34589.070312 173.132797 52830.359375 185.132782 49584.058594 199.149078 47485.761719 205.729935 34787.269531 242.542191 39288.121094 252.188934 34214.929688 284.65271 34060.511719 295.766785 33003.769531 421.215515 38657.058594 439.28653 115105.296875 552.390137 761522.125 END IONS BEGIN IONS TITLE=CCMSLIB00017390885 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390885 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390885 SCANS=35099 56.611698 2473.52002 57.034359 37448.121094 58.06329 4165.830078 58.06636 37706.101562 59.073681 18168.480469 60.081619 678309.1875 61.02919 6722.47998 61.84845 2200.780029 75.946167 2905.080078 84.960243 30402.859375 85.028969 653156.25 85.187012 2311.580078 87.092133 3665.030029 92.547707 3060.25 92.552727 6114.430176 102.091698 668141.0 102.970512 8940.429688 103.024918 13728.730469 103.028374 8805.480469 103.039307 2060106.875 103.053528 15547.719727 114.956413 7134.930176 115.964203 3543.540039 116.972328 23168.269531 117.979843 19383.189453 120.980682 5893.040039 121.049782 13967.589844 132.966843 8376.129883 133.974503 3521.399902 144.10289 3411.530029 161.908356 3032.060059 162.059601 8053.040039 162.083817 42655.039062 162.089844 35046.058594 162.11232 7713280.5 162.134201 46807.839844 162.140396 51094.96875 162.148636 18955.900391 162.156708 10816.889648 162.172882 5020.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017390886 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_cyclopentylamine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NC1CCCC1 INCHI=InChI=1S/C12H24N2O2/c1-14(2,3)9-11(15)8-12(16)13-10-6-4-5-7-10/h10-11,15H,4-9H2,1-3H3/p+1 INCHIAUX=CAEOVIOCDWKUOO-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390886 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390886 SCANS=35100 58.24894 1075.810059 59.206501 1047.859985 60.636971 1039.030029 61.68824 1067.719971 84.044678 1681.73999 85.028816 2579.780029 92.552277 2858.76001 102.055222 20445.519531 152.106796 4218.47998 160.499069 1518.400024 170.117233 173515.546875 228.942368 6462.660156 229.190308 22555.210938 230.091492 1361.51001 END IONS BEGIN IONS TITLE=CCMSLIB00017390887 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_2-cyclopropylethanamine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCC1CC1 INCHI=InChI=1S/C12H24N2O2/c1-14(2,3)9-11(15)8-12(16)13-7-6-10-4-5-10/h10-11,15H,4-9H2,1-3H3/p+1 INCHIAUX=SECGBZSWCXVYBT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390887 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390887 SCANS=35101 58.24894 1075.810059 59.206501 1047.859985 60.636971 1039.030029 61.68824 1067.719971 84.044678 1681.73999 85.028816 2579.780029 92.552277 2858.76001 102.055222 20445.519531 152.106796 4218.47998 160.499069 1518.400024 170.117233 173515.546875 228.942368 6462.660156 229.190308 22555.210938 230.091492 1361.51001 END IONS BEGIN IONS TITLE=CCMSLIB00017390888 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_o-Anisidine (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-11(17)9-14(18)15-12-7-5-6-8-13(12)19-4/h5-8,11,17H,9-10H2,1-4H3/p+1 INCHIAUX=DSFDCLBABQKSPN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390888 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390888 SCANS=35102 51.777882 908.119995 51.85527 935.549988 57.592018 1129.400024 62.788841 1043.22998 71.357826 1057.51001 84.044884 1515.26001 85.028923 3150.709961 92.55146 3124.290039 94.662033 1566.170044 102.055237 75055.671875 107.049316 18430.179688 171.549591 1304.97998 179.117767 2126.919922 204.022293 1300.22998 208.076553 2535.600098 208.096497 55142.609375 267.170044 10579.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017390889 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_o-Anisidine (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-11(17)9-14(18)15-12-7-5-6-8-13(12)19-4/h5-8,11,17H,9-10H2,1-4H3/p+1 INCHIAUX=DSFDCLBABQKSPN-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390889 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390889 SCANS=35103 51.28783 1126.619995 83.355667 1118.410034 86.096809 1759.660034 92.549393 2389.590088 103.069901 1308.97998 107.041931 1700.800049 107.049377 61636.730469 122.557289 1335.119995 208.096481 110095.523438 267.169434 10245.330078 267.192627 1164.709961 END IONS BEGIN IONS TITLE=CCMSLIB00017390890 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCc1ccccc1O INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-12(17)8-14(19)15-9-11-6-4-5-7-13(11)18/h4-7,12,17H,8-10H2,1-3H3,(H-,15,18,19)/p+1 INCHIAUX=NABNGGLKCQQUTF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390890 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390890 SCANS=35104 51.777882 908.119995 51.85527 935.549988 57.592018 1129.400024 62.788841 1043.22998 71.357826 1057.51001 84.044884 1515.26001 85.028923 3150.709961 92.55146 3124.290039 94.662033 1566.170044 102.055237 75055.671875 107.049316 18430.179688 171.549591 1304.97998 179.117767 2126.919922 204.022293 1300.22998 208.076553 2535.600098 208.096497 55142.609375 267.170044 10579.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017390891 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_2-aminomethylphenol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCc1ccccc1O INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-12(17)8-14(19)15-9-11-6-4-5-7-13(11)18/h4-7,12,17H,8-10H2,1-3H3,(H-,15,18,19)/p+1 INCHIAUX=NABNGGLKCQQUTF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390891 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390891 SCANS=35105 51.28783 1126.619995 83.355667 1118.410034 86.096809 1759.660034 92.549393 2389.590088 103.069901 1308.97998 107.041931 1700.800049 107.049377 61636.730469 122.557289 1335.119995 208.096481 110095.523438 267.169434 10245.330078 267.192627 1164.709961 END IONS BEGIN IONS TITLE=CCMSLIB00017390892 PEPMASS=403.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_primaquine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCNC(=O)CC(O)C[N+](C)(C)C)c2ncccc2c1 INCHI=InChI=1S/C22H34N4O3/c1-16(8-6-10-23-21(28)13-18(27)15-26(2,3)4)25-20-14-19(29-5)12-17-9-7-11-24-22(17)20/h7,9,11-12,14,16,18,25,27H,6,8,10,13,15H2,1-5H3/p+1 INCHIAUX=TZDURKZWEBVZTG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390892 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390892 SCANS=35106 53.741982 1384.800049 58.303638 1297.849976 59.434071 1155.640015 59.454342 1310.900024 59.982498 1499.859985 61.374901 1332.880005 62.633911 1323.77002 69.070473 4962.910156 70.107231 1655.680054 81.105659 1554.660034 86.096931 1684.040039 92.551193 3369.310059 96.044662 1673.780029 102.055313 1931.579956 110.110893 1445.890015 114.055733 1896.719971 124.112038 1475.319946 137.660309 1462.719971 152.106842 50334.128906 170.117279 41165.289062 174.079102 3642.300049 175.086121 13645.790039 187.086304 11100.540039 241.133255 15883.549805 243.123581 2696.919922 243.148834 66848.539062 256.611908 1842.599976 295.070251 1585.75 322.795807 2025.160034 326.185333 26337.349609 344.196594 6523.080078 403.268768 5710.029785 END IONS BEGIN IONS TITLE=CCMSLIB00017390893 PEPMASS=291.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="L-carnitine_1,2,3,4-tetrahydro-1-naphthylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NC1CCCc2ccccc21 INCHI=InChI=1S/C17H26N2O2/c1-19(2,3)12-14(20)11-17(21)18-16-10-6-8-13-7-4-5-9-15(13)16/h4-5,7,9,14,16,20H,6,8,10-12H2,1-3H3/p+1 INCHIAUX=OACUCBOPSTUJEX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390893 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390893 SCANS=35107 50.25172 1070.099976 51.64032 1001.570007 56.282471 1346.48999 56.43589 1004.409973 57.764488 992.039978 58.06588 1954.390015 59.76482 1076.400024 60.55698 1023.909973 64.475517 990.820007 72.081573 1722.219971 77.766006 1001.210022 85.028908 1944.599976 86.097061 3864.969971 89.107483 3213.26001 92.549187 2382.469971 96.315514 1157.47998 102.055321 66685.90625 131.085449 35871.921875 131.095551 1551.560059 142.133469 2289.659912 164.920303 4795.97998 175.122818 1760.189941 189.13916 2130.830078 203.15416 2536.800049 232.132294 13489.150391 239.474838 1294.069946 246.195999 8704.639648 276.175934 1430.349976 291.205872 12582.330078 291.252686 8480.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390894 PEPMASS=259.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_heptylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30N2O2/c1-5-6-7-8-9-10-15-14(18)11-13(17)12-16(2,3)4/h13,17H,5-12H2,1-4H3/p+1 INCHIAUX=MEWCSPLCNLRLBR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390894 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390894 SCANS=35108 51.794708 1065.199951 52.15707 1234.25 52.612179 1053.369995 53.271412 1206.569946 57.07069 13646.519531 59.049992 3004.5 64.537041 1148.52002 66.615509 1451.26001 67.40538 1080.98999 71.736397 1443.140015 84.044861 9672.910156 85.028893 16940.320312 92.550087 2651.050049 102.055267 45037.921875 102.091568 2787.889893 102.594254 1352.640015 102.796707 1269.109985 116.143356 11575.389648 164.277359 1291.609985 182.153717 46823.621094 198.900909 1473.26001 200.125504 5197.149902 200.134338 5196.540039 200.1642 870250.8125 259.237518 76374.6875 259.259613 1875.369995 END IONS BEGIN IONS TITLE=CCMSLIB00017390895 PEPMASS=357.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="L-carnitine_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NC(c1ccccc1)C(O)c1ccccc1 INCHI=InChI=1S/C21H28N2O3/c1-23(2,3)15-18(24)14-19(25)22-20(16-10-6-4-7-11-16)21(26)17-12-8-5-9-13-17/h4-13,18,20-21,24,26H,14-15H2,1-3H3/p+1 INCHIAUX=KUMCWYIAHPIJTQ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390895 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390895 SCANS=35109 57.610378 1141.719971 65.757149 1255.319946 73.72187 1459.380005 84.044884 3053.76001 85.028961 5263.259766 85.704338 1367.670044 90.976837 2579.159912 91.05471 10707.679688 92.548347 2428.310059 92.553253 1600.819946 102.055283 97359.117188 102.091476 1798.849976 105.033821 18953.039062 116.903282 1429.930054 125.722549 1392.130005 168.605026 1435.900024 178.076874 3121.159912 179.084503 7376.959961 196.112534 1483.410034 197.095795 18191.75 220.935043 2097.560059 271.072906 1802.689941 275.007263 1586.829956 280.132812 45445.289062 284.958954 1421.130005 298.14328 51869.738281 357.216583 12692.070312 END IONS BEGIN IONS TITLE=CCMSLIB00017390896 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCc1cccc(O)c1 INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-13(18)8-14(19)15-9-11-5-4-6-12(17)7-11/h4-7,13,18H,8-10H2,1-3H3,(H-,15,17,19)/p+1 INCHIAUX=LJRQSUYPAUZMID-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390896 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390896 SCANS=35110 51.777882 908.119995 51.85527 935.549988 57.592018 1129.400024 62.788841 1043.22998 71.357826 1057.51001 84.044884 1515.26001 85.028923 3150.709961 92.55146 3124.290039 94.662033 1566.170044 102.055237 75055.671875 107.049316 18430.179688 171.549591 1304.97998 179.117767 2126.919922 204.022293 1300.22998 208.076553 2535.600098 208.096497 55142.609375 267.170044 10579.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017390897 PEPMASS=267.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCc1cccc(O)c1 INCHI=InChI=1S/C14H22N2O3/c1-16(2,3)10-13(18)8-14(19)15-9-11-5-4-6-12(17)7-11/h4-7,13,18H,8-10H2,1-3H3,(H-,15,17,19)/p+1 INCHIAUX=LJRQSUYPAUZMID-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390897 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390897 SCANS=35111 51.28783 1126.619995 83.355667 1118.410034 86.096809 1759.660034 92.549393 2389.590088 103.069901 1308.97998 107.041931 1700.800049 107.049377 61636.730469 122.557289 1335.119995 208.096481 110095.523438 267.169434 10245.330078 267.192627 1164.709961 END IONS BEGIN IONS TITLE=CCMSLIB00017390898 PEPMASS=411.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_oleylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C25H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-25(29)22-24(28)23-27(2,3)4/h12-13,24,28H,5-11,14-23H2,1-4H3/p+1/b13-12- INCHIAUX=YNSNNHKQIUWVMW-SEYXRHQNSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390898 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390898 SCANS=35112 55.055241 12852.900391 56.05032 1835.900024 57.034279 2022.589966 57.070648 5034.299805 59.049881 7685.100098 60.081619 2349.580078 66.907356 1451.040039 69.07058 16244.700195 71.086304 1759.920044 76.865967 1558.23999 83.086082 13156.290039 84.04496 38098.609375 85.02887 39642.980469 85.102043 1766.469971 88.078796 3796.080078 92.549919 3567.110107 97.101402 7451.850098 102.055298 96515.6875 102.060661 1441.430054 102.091728 8796.669922 105.675613 2155.110107 156.101395 1840.630005 184.576248 2280.570068 212.159317 1993.150024 221.790421 2128.590088 224.002182 1847.869995 268.298431 5778.180176 275.535309 2317.76001 311.071106 2048.22998 334.309357 53876.710938 352.179077 2850.709961 352.230621 12498.879883 352.24823 9808.44043 352.320251 1717439.75 352.39209 9493.219727 352.410431 11946.349609 411.277313 8776.75 411.393463 115424.953125 END IONS BEGIN IONS TITLE=CCMSLIB00017390899 PEPMASS=287.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="L-carnitine_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCc1ccc(F)c(F)c1 INCHI=InChI=1S/C14H20F2N2O2/c1-18(2,3)9-11(19)7-14(20)17-8-10-4-5-12(15)13(16)6-10/h4-6,11,19H,7-9H2,1-3H3/p+1 INCHIAUX=UKCSLBOFYIDTOU-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390899 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390899 SCANS=35113 51.93335 1105.569946 52.538769 1058.900024 53.389771 1088.589966 60.08147 5287.069824 73.767723 1663.719971 85.029053 1297.130005 92.550102 2749.590088 92.555458 1423.02002 102.091797 3940.97998 125.531433 1348.569946 127.035347 275541.375 154.820129 1341.040039 163.011673 1743.849976 210.072067 4917.419922 226.117889 1971.75 228.082596 389181.28125 231.502197 1428.380005 287.15564 52985.640625 END IONS BEGIN IONS TITLE=CCMSLIB00017390900 PEPMASS=273.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_octylamine (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H32N2O2/c1-5-6-7-8-9-10-11-16-15(19)12-14(18)13-17(2,3)4/h14,18H,5-13H2,1-4H3/p+1 INCHIAUX=RETBNKQBOMWLGU-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390900 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390900 SCANS=35114 54.488979 994.390015 57.034119 2115.590088 57.070621 4703.560059 59.049809 3397.959961 59.661499 1156.800049 65.190361 1243.48999 68.156357 1206.630005 71.086273 7911.430176 84.044891 10310.629883 85.028992 15032.700195 89.297821 1336.400024 90.976852 1698.150024 92.549797 2449.209961 92.554893 1658.060059 102.055351 38389.171875 102.09153 3445.800049 103.092644 1211.589966 107.158318 1315.530029 130.158783 7139.740234 141.154938 1296.5 142.612167 1397.51001 196.169495 36639.621094 214.137466 4906.939941 214.179825 699763.75 214.212585 2588.75 214.22261 5423.569824 273.253174 48841.058594 287.539154 1387.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017390901 PEPMASS=371.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_1-aminopentadecane (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C22H46N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22(26)19-21(25)20-24(2,3)4/h21,25H,5-20H2,1-4H3/p+1 INCHIAUX=FOKYALYGQQLPRO-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390901 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390901 SCANS=35115 55.67831 1782.569946 56.050251 2060.5 57.070801 16459.289062 59.050018 8549.25 60.081612 1984.939941 64.886169 1677.560059 71.086288 10256.240234 78.070618 2249.080078 84.039963 2081.72998 84.044968 36603.089844 85.029007 46010.429688 85.101479 7029.169922 88.541153 1950.689941 92.54847 2542.959961 92.553192 2734.25 102.055313 106675.34375 102.091583 11099.730469 158.624756 1667.969971 168.167068 1889.449951 175.761948 1899.599976 228.267731 9887.269531 268.262085 12714.679688 294.2789 68348.15625 312.213531 13684.599609 312.229065 7639.450195 312.289062 1935793.0 312.34903 13322.610352 312.36377 14688.80957 312.385712 4715.339844 363.466614 2310.209961 371.362488 150222.5 END IONS BEGIN IONS TITLE=CCMSLIB00017390902 PEPMASS=229.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=L-carnitine_piperidine (known isomers: 2; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)N1CCCCC1 INCHI=InChI=1S/C12H25N2O2/c1-14(2,3)10-11(15)9-12(16)13-7-5-4-6-8-13/h11,15H,4-10H2,1-3H3/q+1 INCHIAUX=GMWKHSKKDHLBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390902 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390902 SCANS=35116 58.24894 1075.810059 59.206501 1047.859985 60.636971 1039.030029 61.68824 1067.719971 84.044678 1681.73999 85.028816 2579.780029 92.552277 2858.76001 102.055222 20445.519531 152.106796 4218.47998 160.499069 1518.400024 170.117233 173515.546875 228.942368 6462.660156 229.190308 22555.210938 230.091492 1361.51001 END IONS BEGIN IONS TITLE=CCMSLIB00017390903 PEPMASS=522.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Neotame_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)NCCC(C)(C)C INCHI=InChI=1S/C27H43N3O7/c1-27(2,3)13-14-28-21(17-24(33)37-20(16-23(31)32)18-30(4,5)6)25(34)29-22(26(35)36-7)15-19-11-9-8-10-12-19/h8-12,20-22,28H,13-18H2,1-7H3,(H-,29,31,32,34)/t20?,21-,22-/m0/s1 INCHIAUX=HYPRNKCOLMEWMF-QIFDKBNDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390903 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390903 SCANS=35117 51.46904 52858.910156 51.471741 150329.09375 57.07106 32373.769531 58.03537 6174.339844 66.959663 7195.379883 78.459824 6737.189941 83.037819 10679.410156 83.049927 11399.669922 84.040222 12234.330078 84.044968 371389.84375 85.029411 28580.070312 85.101753 52625.320312 88.040192 16600.419922 91.055222 22732.960938 92.549812 36221.210938 94.029541 13418.589844 96.045418 21402.910156 98.168579 8407.55957 102.04895 8578.360352 102.055283 293229.71875 102.092293 20806.140625 103.054558 46371.320312 104.279869 7595.140137 108.044563 40950.171875 110.02449 18157.460938 110.060303 190879.65625 112.040169 26789.890625 115.809593 14614.05957 120.080917 453982.625 121.064873 173613.140625 128.034927 25100.740234 128.070587 147944.5 129.070129 18051.380859 130.050781 13363.620117 130.065033 38945.101562 131.049469 50366.898438 135.081345 16946.300781 136.039337 53470.808594 143.118027 35592.070312 144.081406 23128.699219 144.121292 13765.25 146.060928 10097.950195 154.049728 275407.84375 154.123169 24847.589844 157.064911 41341.121094 158.060867 12516.80957 162.113205 22379.830078 163.074982 44442.269531 167.130234 120422.578125 168.08432 7810.819824 168.138077 204678.984375 168.151749 9457.719727 170.119995 9821.389648 172.060837 81061.976562 172.07634 89337.796875 172.133087 125617.226562 180.101654 139187.046875 182.045135 37365.121094 182.060745 74401.976562 186.091934 61554.75 186.148911 157701.5 186.165619 11479.919922 190.08638 18881.189453 194.154541 28393.410156 200.054108 10468.030273 200.07048 309979.34375 204.102066 20391.050781 213.102859 17575.839844 218.081497 23829.630859 220.132965 110974.15625 220.152618 9198.740234 223.14444 10124.19043 228.066574 11893.740234 232.816589 8778.429688 238.118073 8548.799805 238.121979 7867.970215 238.143311 765410.4375 241.097946 26355.630859 246.11203 138120.359375 248.128708 26323.669922 255.113251 13491.900391 256.154541 11893.849609 259.181915 28333.210938 260.091919 32305.259766 264.123322 48014.859375 266.139252 18110.070312 283.107483 89994.15625 283.164215 102042.78125 284.094574 12581.44043 284.169647 90450.1875 301.118225 92377.023438 319.12793 39350.808594 319.201019 27917.730469 325.191467 11210.240234 343.127441 41059.070312 357.216278 27757.169922 361.138702 74045.117188 379.149841 27615.390625 385.21109 72440.65625 403.222534 139013.859375 412.140717 9563.400391 427.220642 35715.480469 445.232635 2062772.5 463.106354 25737.189453 463.243011 3768147.75 522.316589 157165.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017390904 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390904 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390904 SCANS=35118 52.820229 1493.079956 57.03178 3179.469971 57.034382 35145.011719 58.06636 41171.519531 59.073589 15080.959961 60.081631 724548.5625 60.087841 4889.97998 60.08976 2679.939941 61.029209 3993.800049 68.589088 1428.869995 72.081268 1741.540039 73.733177 1740.119995 79.268272 1796.119995 84.960251 36240.328125 85.01857 3252.929932 85.020729 2295.820068 85.028992 705060.8125 85.039551 4078.050049 86.097023 2314.290039 92.247437 2604.669922 92.550774 4436.100098 101.071388 5834.410156 102.091743 699057.6875 102.970543 14437.099609 103.024887 15470.799805 103.028214 8253.490234 103.039352 2219423.75 103.053596 13505.019531 103.075981 2330.709961 111.091782 5601.25 116.972351 3887.800049 117.979713 2364.27002 120.981117 10188.080078 121.049591 11739.570312 125.98616 2050.620117 143.11763 2934.98999 143.996948 8060.0 144.065125 2875.340088 145.097321 5981.959961 154.133972 13547.80957 161.113144 3419.22998 162.058578 5755.060059 162.075867 14071.719727 162.084 47154.238281 162.089767 33248.898438 162.112366 7554269.5 162.122833 131340.734375 162.133865 47005.679688 162.14064 52777.828125 162.148758 22686.410156 162.156464 9838.25 162.164215 5641.52002 163.119934 3069.959961 170.164383 9381.580078 END IONS BEGIN IONS TITLE=CCMSLIB00017390905 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390905 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390905 SCANS=35119 55.343781 991.52002 57.03421 2111.5 58.066139 1593.689941 60.081619 28005.890625 60.233109 942.309998 66.800278 941.469971 76.513443 970.650024 78.060349 994.23999 85.028969 25148.339844 92.548141 2255.439941 92.553711 2235.330078 102.091728 27063.599609 103.039322 81677.5625 103.046387 2576.689941 106.62809 1100.23999 138.993118 5473.069824 144.582718 1278.390015 150.985794 1320.939941 162.008682 2089.51001 162.112396 382019.125 162.126358 11942.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017390906 PEPMASS=536.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="7a,12a-Dihydroxycholanoic-acid_Carnitine (known isomers: 0; isobaric peaks: 1)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(10-13-28(37)38-21(16-27(35)36)18-32(4,5)6)22-11-12-23-29-24(17-26(34)31(22,23)3)30(2)14-8-7-9-20(30)15-25(29)33/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=NOXROKUAMBBETI-VUXPJVHESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390906 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390906 SCANS=35120 50.240719 1420.290039 52.004139 1457.300049 59.59597 3426.290039 59.59922 14928.469727 59.984901 1652.140015 60.08168 9747.719727 67.054893 5504.27002 74.170563 1779.359985 79.054962 1740.890015 81.070312 9041.429688 83.085953 2606.800049 84.696404 1899.209961 85.028961 54388.570312 85.033752 4110.169922 88.574966 1621.27002 92.552269 4684.060059 93.070297 7647.790039 95.085854 10077.089844 101.059669 3037.639893 103.039284 2472.27002 105.070267 5550.359863 107.0858 5606.939941 109.101357 25973.119141 119.085617 7177.490234 121.101288 10210.400391 123.117027 3050.790039 133.101028 7210.779785 135.11673 9937.950195 144.101761 7687.720215 145.101181 4946.97998 147.116409 10764.580078 149.132675 7760.970215 153.991608 2411.300049 157.049057 10387.700195 159.117172 5020.560059 161.132309 8145.0 163.148071 7766.919922 169.100739 4210.129883 173.132401 4252.910156 174.710251 1959.579956 175.148605 4693.040039 183.117477 2241.22998 185.133194 3844.370117 187.148651 6176.689941 189.163712 3641.590088 201.163879 8062.540039 211.147583 10354.410156 213.162842 2476.379883 215.17923 6939.080078 225.163803 6447.259766 229.158676 5256.359863 243.174576 3748.699951 291.160553 3133.580078 305.176239 2574.139893 309.182617 2110.129883 319.191223 3259.040039 321.258942 6941.22998 331.189331 14361.05957 333.20636 3324.600098 339.269012 2867.050049 345.205811 11032.990234 441.298187 21416.439453 464.505768 2301.590088 478.743805 2261.629883 536.39386 277645.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017390907 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390907 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390907 SCANS=35121 52.477661 1402.51001 52.683338 1398.530029 55.628078 1729.410034 57.034279 1727.469971 58.066021 6316.509766 58.483349 1457.050049 60.081581 48261.480469 66.538094 1436.890015 77.571022 1734.349976 84.955933 2232.070068 84.960243 25353.480469 85.028954 36805.261719 86.097191 3131.040039 92.549751 3980.969971 102.091667 39711.300781 102.970367 8475.450195 103.03215 3044.52002 103.039284 137758.640625 103.044289 2223.840088 103.046379 3794.090088 111.091721 4007.75 114.115112 2881.98999 116.972061 2119.560059 117.979599 2595.77002 120.980659 4898.359863 123.091621 13612.730469 142.13385 3151.689941 143.118027 4394.689941 143.996902 5099.359863 147.574982 1847.0 149.10704 3215.169922 154.133514 5607.149902 162.006088 2103.090088 162.112213 700676.25 168.149307 3426.26001 168.673752 1979.040039 170.164963 8441.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017390908 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390908 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390908 SCANS=35122 50.054741 932.090027 56.111698 1002.75 57.034199 1548.48999 58.066059 2513.300049 59.073811 1082.23999 60.081619 38738.910156 60.64452 917.320007 69.658463 1138.47998 85.023697 1343.670044 85.028992 37103.800781 85.034073 730.590027 88.354286 1030.439941 92.549187 2127.530029 92.554123 1288.949951 102.091713 37822.148438 103.032158 1752.829956 103.039322 123825.609375 112.058388 1082.619995 115.970596 1330.349976 116.971893 3418.919922 117.979874 2703.050049 119.241966 1076.030029 119.594116 1206.719971 121.049767 2380.27002 121.730453 1110.400024 123.494057 1082.060059 134.060104 3164.52002 159.266754 1126.75 162.055283 2509.25 162.112259 599173.8125 162.139969 3227.570068 166.634491 1181.939941 END IONS BEGIN IONS TITLE=CCMSLIB00017390909 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390909 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390909 SCANS=35123 55.605572 6000.279785 57.03442 73049.929688 58.06329 13542.299805 58.066441 99756.382812 59.074211 43358.539062 59.87804 5803.390137 60.08168 1622876.375 60.377682 5655.839844 61.029339 12547.530273 63.851761 6885.129883 66.798279 5810.200195 85.02906 1458943.875 85.039749 9465.19043 87.100937 6716.910156 92.549713 27540.070312 101.961021 7211.459961 102.091812 1632098.125 103.025284 34261.570312 103.028313 28916.869141 103.039429 5028548.5 103.05088 22449.349609 103.053627 31640.589844 116.071114 27977.300781 117.067574 9281.339844 117.074493 81719.890625 121.050079 20407.279297 162.052704 21093.419922 162.058884 10671.410156 162.084045 134317.9375 162.112473 21201072.0 162.134567 101279.953125 162.141037 132711.140625 162.164825 22195.710938 162.179138 11596.900391 162.323837 11789.509766 END IONS BEGIN IONS TITLE=CCMSLIB00017390910 PEPMASS=415.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Lauroylsarcosine_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCC(=O)N(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C22H42N2O5/c1-6-7-8-9-10-11-12-13-14-15-20(25)23(2)17-22(28)29-19(16-21(26)27)18-24(3,4)5/h19H,6-18H2,1-5H3 INCHIAUX=ZYOQMNBODJSMHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390910 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390910 SCANS=35124 51.79784 1294.650024 53.866699 1634.589966 57.070549 6515.740234 58.383579 1428.719971 60.043781 1720.810059 60.08165 8189.290039 64.766258 1751.790039 67.055031 2136.139893 71.086243 5916.859863 75.120667 1780.380005 78.796349 1601.119995 81.070351 1963.530029 83.085999 2152.939941 84.929848 1531.23999 85.029022 12621.410156 85.101761 4693.25 86.310989 1456.290039 90.055397 7107.830078 92.552788 10005.049805 95.085869 9851.860352 102.091713 3468.219971 103.039299 11478.330078 109.101341 5557.200195 123.091759 3477.449951 129.102402 2575.030029 131.033813 9632.040039 144.101715 11503.360352 162.112259 122150.109375 169.20433 1700.869995 174.064789 924.179993 174.075882 59635.589844 178.139908 1966.869995 183.174438 3957.179932 356.241791 15647.179688 415.316132 146857.921875 415.373291 4095.040039 END IONS BEGIN IONS TITLE=CCMSLIB00017390911 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390911 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390911 SCANS=35125 52.500648 2683.0 53.19672 2998.860107 53.583969 2642.100098 55.029869 3102.340088 57.03437 24313.820312 57.648289 2975.5 57.953072 2790.100098 58.06319 4136.370117 58.065849 57016.121094 59.069271 5288.450195 59.07415 14779.860352 60.081631 562415.9375 60.083981 10382.860352 61.029251 5740.009766 70.214607 3104.72998 73.056969 3457.159912 77.57135 5250.680176 80.474487 2828.97998 83.061127 7329.399902 84.96022 12283.75 85.028976 506890.46875 85.03434 8261.839844 86.06057 3200.689941 92.547363 4744.509766 92.553543 8383.169922 97.076561 5074.410156 100.112717 3453.5 102.091728 507623.3125 103.025032 11279.240234 103.03933 1671497.375 103.053467 12056.280273 111.091759 28927.449219 114.115448 42704.679688 114.616943 15780.25 116.971947 17572.560547 117.980026 9329.040039 121.04995 15595.349609 128.118011 9601.629883 132.093765 24629.359375 132.595337 9267.69043 133.122955 15473.360352 140.118515 3766.879883 141.101654 6437.97998 142.13472 7392.299805 143.117371 11481.969727 154.133957 22933.369141 156.149628 9072.610352 162.059616 8315.790039 162.11232 7284541.5 162.12323 110422.25 162.134155 60151.53125 162.140305 49600.890625 162.148697 22044.25 162.172653 7781.27002 168.149384 59604.621094 169.152725 10861.169922 170.165298 28283.830078 171.168152 4748.580078 177.078445 4579.140137 182.164581 7594.850098 END IONS BEGIN IONS TITLE=CCMSLIB00017390912 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390912 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390912 SCANS=35126 57.034302 875.400024 60.081589 11482.820312 66.153297 951.090027 66.777222 976.719971 70.431648 974.650024 81.427002 951.869995 85.029083 10868.839844 92.547867 7187.370117 92.554604 4857.720215 102.091637 8100.709961 103.039322 29969.529297 134.096313 1391.26001 137.20784 1157.26001 157.621994 1127.300049 158.529846 1068.98999 162.11232 160506.0625 162.126434 4296.640137 END IONS BEGIN IONS TITLE=CCMSLIB00017390948 PEPMASS=341.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=DOPA_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H24N2O6/c1-18(2,3)9-11(8-15(21)22)24-16(23)12(17)6-10-4-5-13(19)14(20)7-10/h4-5,7,11-12H,6,8-9,17H2,1-3H3,(H2-,19,20,21,22)/t11?,12-/m0/s1 INCHIAUX=PGJRRAUNGYWNBA-KIYNQFGBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390948 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390948 SCANS=35162 60.081322 1322.339966 65.174744 1314.319946 65.516273 1491.76001 72.000793 1273.359985 78.765038 1506.469971 86.096909 3014.0 92.549568 3988.149902 92.555206 1527.199951 102.055313 11829.379883 102.091454 1695.869995 107.04908 3547.209961 111.043892 4782.959961 122.95256 1457.339966 123.0438 2504.01001 129.102417 2839.699951 135.043884 17189.490234 137.805054 1942.459961 139.038895 24260.060547 143.117584 3714.919922 145.096817 1456.890015 150.093277 1711.939941 151.086639 1465.969971 152.070175 8903.740234 156.150314 1556.880005 163.038834 6070.879883 176.071182 1635.790039 181.049484 14458.769531 200.070572 2121.179932 218.081223 5453.990234 236.091324 43405.621094 236.112259 1510.439941 243.181 3391.75 256.194885 1357.540039 282.06546 3279.290039 282.096924 92033.851562 341.169678 20501.109375 END IONS BEGIN IONS TITLE=CCMSLIB00017390949 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390949 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390949 SCANS=35163 57.034271 24381.960938 57.036579 2316.98999 58.0658 40634.980469 59.074131 9206.209961 60.015781 1640.219971 60.081612 470868.625 61.029331 4162.430176 61.703991 1641.640015 72.081383 3015.709961 73.040367 26131.619141 73.088997 1623.849976 84.081467 7040.220215 84.960289 26514.689453 85.024963 6869.759766 85.028961 449320.03125 87.092056 2727.649902 92.549347 3623.899902 99.092178 1917.109985 100.099892 3800.199951 101.057716 4194.640137 101.071327 562529.8125 102.05529 3347.300049 102.077568 2787.820068 102.086349 5555.580078 102.09169 476285.5 102.970627 12922.910156 102.976547 2135.540039 103.009689 2268.590088 103.016853 3462.0 103.024902 11219.030273 103.02832 9965.919922 103.033913 19180.439453 103.039299 1529442.375 103.058022 5188.549805 103.075737 1520.800049 111.091637 2718.399902 119.118134 29219.859375 120.980873 6602.200195 121.04995 10445.55957 128.094864 4207.379883 142.133926 3665.52002 143.996887 5959.399902 144.064957 3081.959961 145.097031 369155.25 148.11557 3692.97998 154.134125 5601.640137 161.109604 2604.22998 162.007812 2072.459961 162.053116 6676.810059 162.067734 8098.890137 162.076324 15914.330078 162.084167 44747.800781 162.089981 42147.980469 162.112289 6150526.0 162.140839 38797.699219 162.148834 13071.219727 162.164459 6184.160156 170.164993 5750.680176 174.818741 2264.050049 END IONS BEGIN IONS TITLE=CCMSLIB00017390950 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390950 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390950 SCANS=35164 53.370529 7914.439941 55.665482 7848.790039 57.034351 81750.328125 58.06329 15723.040039 58.066441 104563.75 59.074181 60087.390625 60.07534 11369.469727 60.081631 1896711.0 61.029202 12830.879883 61.053768 8413.480469 84.960258 37927.710938 85.018333 10557.929688 85.028992 1719773.0 89.171112 8275.30957 92.549942 26872.109375 100.112083 8720.280273 102.08667 28978.599609 102.091743 1809379.125 103.02523 43043.28125 103.028343 35794.800781 103.034248 109937.28125 103.039337 5891398.0 103.053551 33829.410156 121.04995 34778.648438 154.133926 18728.519531 162.067932 35765.429688 162.075897 64732.0 162.083984 162374.296875 162.112335 24648646.0 162.140961 140976.0 162.164978 29912.230469 170.164948 9084.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017390951 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390951 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390951 SCANS=35165 57.034359 42640.390625 58.06321 6114.709961 58.066391 39390.429688 59.074089 19133.080078 59.718552 2161.02002 60.081612 807712.25 60.087719 3618.780029 61.029228 5035.939941 65.669197 2374.110107 67.852669 2505.090088 78.916801 2526.050049 85.018677 4079.189941 85.028961 762448.4375 86.032951 2321.25 92.550362 11500.040039 102.055611 11945.410156 102.091698 772286.875 103.013062 3662.040039 103.020943 7323.890137 103.025032 19081.730469 103.028381 15735.209961 103.039299 2489935.25 103.050743 10998.950195 103.053383 13393.839844 103.058289 18253.810547 103.122803 2547.149902 116.070938 3337.340088 117.065857 6523.899902 121.049637 12231.769531 161.119812 3434.169922 162.059845 11635.389648 162.069016 8279.870117 162.075668 25835.630859 162.083923 59052.339844 162.090179 51846.378906 162.112289 9528825.0 162.134232 41850.191406 162.140839 57281.941406 162.157013 13763.759766 162.165833 3782.459961 162.172302 11021.44043 163.115982 2633.169922 END IONS BEGIN IONS TITLE=CCMSLIB00017390952 PEPMASS=377.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)C(C)CCC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(5-6-11(21)17(3)4)15(24)18(9(2)20)12-14(23)13(22)10(7-19)26-16(12)25/h8,10,12-14,16,19,22-23,25H,5-7H2,1-4H3/t8?,10-,12-,13-,14-,16?/m1/s1 INCHIAUX=NPVSYEBPISQPHL-IMDXNRAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390952 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390952 SCANS=35166 58.065842 2875.73999 59.805099 1393.119995 61.761559 1355.280029 72.045174 21780.039062 76.543617 1656.150024 81.034187 2202.649902 84.044807 6569.319824 86.096588 2327.25 92.550346 4262.410156 96.045029 4562.109863 98.060677 7810.379883 103.623207 1772.619995 106.065102 2372.47998 109.028809 7197.350098 110.097023 1883.0 123.091789 12718.549805 126.055008 27910.740234 126.092033 1578.319946 127.039711 2170.610107 128.107132 157698.28125 128.121063 2525.77002 129.102402 34068.171875 138.055023 51302.058594 138.06337 1228.939941 144.065613 11771.820312 150.054764 12992.69043 156.101959 222219.234375 168.065491 32019.330078 168.102707 2323.090088 174.101593 1151.819946 174.112473 42902.371094 186.076218 17042.039062 186.112976 4539.899902 204.08638 15235.110352 216.123398 7698.22998 231.169907 2885.22998 249.178925 5787.720215 267.13385 5371.819824 323.158295 3922.429932 341.168396 3778.219971 347.912628 1914.540039 359.18042 9096.55957 377.218536 4349.069824 END IONS BEGIN IONS TITLE=CCMSLIB00017390953 PEPMASS=399.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)C(C)CCC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(5-6-11(21)17(3)4)15(24)18(9(2)20)12-14(23)13(22)10(7-19)26-16(12)25/h8,10,12-14,16,19,22-23,25H,5-7H2,1-4H3/t8?,10-,12-,13-,14-,16?/m1/s1 INCHIAUX=NPVSYEBPISQPHL-IMDXNRAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390953 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390953 SCANS=35167 58.387218 1324.079956 70.550484 1907.349976 75.723747 1431.660034 80.334244 1448.060059 92.550194 7789.02002 151.036896 3111.409912 196.094467 136822.453125 208.058838 2154.120117 217.376785 1768.030029 226.068512 3110.77002 238.104874 40662.210938 294.131317 3629.419922 298.125763 28920.460938 322.125549 21425.939453 363.150818 2746.629883 381.162994 147872.0625 399.173584 159203.421875 404.661682 1569.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017390954 PEPMASS=475.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_tridecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CCCCCCCCCCCC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C23H42N2O8/c1-16(27)25(20-22(31)21(30)17(15-26)33-23(20)32)19(29)14-12-10-8-6-4-5-7-9-11-13-18(28)24(2)3/h17,20-23,26,30-32H,4-15H2,1-3H3/t17-,20-,21-,22-,23?/m1/s1 INCHIAUX=CIGAULSLTCYJSA-ODVBKUSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390954 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390954 SCANS=35168 53.0732 1287.839966 62.151348 1468.72998 72.045189 4089.399902 84.04496 4003.370117 92.549469 9128.419922 102.013786 1524.670044 103.310944 1577.640015 104.28334 2003.98999 106.065697 2127.459961 106.120972 1773.790039 107.024681 1882.150024 109.02877 2186.949951 126.055122 9588.69043 138.055054 2720.199951 150.055283 3040.790039 165.983673 1846.099976 168.065018 12709.75 205.612228 1691.869995 226.216629 13168.129883 254.211288 87552.992188 272.222321 7143.680176 314.2323 6451.680176 457.291321 4251.259766 END IONS BEGIN IONS TITLE=CCMSLIB00017390955 PEPMASS=377.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CCC(C)C(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(15(24)17(3)4)5-6-11(21)18(9(2)20)12-14(23)13(22)10(7-19)26-16(12)25/h8,10,12-14,16,19,22-23,25H,5-7H2,1-4H3/t8?,10-,12-,13-,14-,16?/m1/s1 INCHIAUX=TXTBSYAUIPWNMW-IMDXNRAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390955 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390955 SCANS=35169 58.065842 2875.73999 59.805099 1393.119995 61.761559 1355.280029 72.045174 21780.039062 76.543617 1656.150024 81.034187 2202.649902 84.044807 6569.319824 86.096588 2327.25 92.550346 4262.410156 96.045029 4562.109863 98.060677 7810.379883 103.623207 1772.619995 106.065102 2372.47998 109.028809 7197.350098 110.097023 1883.0 123.091789 12718.549805 126.055008 27910.740234 126.092033 1578.319946 127.039711 2170.610107 128.107132 157698.28125 128.121063 2525.77002 129.102402 34068.171875 138.055023 51302.058594 138.06337 1228.939941 144.065613 11771.820312 150.054764 12992.69043 156.101959 222219.234375 168.065491 32019.330078 168.102707 2323.090088 174.101593 1151.819946 174.112473 42902.371094 186.076218 17042.039062 186.112976 4539.899902 204.08638 15235.110352 216.123398 7698.22998 231.169907 2885.22998 249.178925 5787.720215 267.13385 5371.819824 323.158295 3922.429932 341.168396 3778.219971 347.912628 1914.540039 359.18042 9096.55957 377.218536 4349.069824 END IONS BEGIN IONS TITLE=CCMSLIB00017390956 PEPMASS=399.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CCC(C)C(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(15(24)17(3)4)5-6-11(21)18(9(2)20)12-14(23)13(22)10(7-19)26-16(12)25/h8,10,12-14,16,19,22-23,25H,5-7H2,1-4H3/t8?,10-,12-,13-,14-,16?/m1/s1 INCHIAUX=TXTBSYAUIPWNMW-IMDXNRAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390956 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390956 SCANS=35170 58.387218 1324.079956 70.550484 1907.349976 75.723747 1431.660034 80.334244 1448.060059 92.550194 7789.02002 151.036896 3111.409912 196.094467 136822.453125 208.058838 2154.120117 217.376785 1768.030029 226.068512 3110.77002 238.104874 40662.210938 294.131317 3629.419922 298.125763 28920.460938 322.125549 21425.939453 363.150818 2746.629883 381.162994 147872.0625 399.173584 159203.421875 404.661682 1569.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017390957 PEPMASS=377.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CCCCC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-9(20)18(12(22)7-5-4-6-11(21)17(2)3)13-15(24)14(23)10(8-19)26-16(13)25/h10,13-16,19,23-25H,4-8H2,1-3H3/t10-,13-,14-,15-,16?/m1/s1 INCHIAUX=DYEWXDBXFXUKKI-ZTNWJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390957 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390957 SCANS=35171 58.065842 2875.73999 59.805099 1393.119995 61.761559 1355.280029 72.045174 21780.039062 76.543617 1656.150024 81.034187 2202.649902 84.044807 6569.319824 86.096588 2327.25 92.550346 4262.410156 96.045029 4562.109863 98.060677 7810.379883 103.623207 1772.619995 106.065102 2372.47998 109.028809 7197.350098 110.097023 1883.0 123.091789 12718.549805 126.055008 27910.740234 126.092033 1578.319946 127.039711 2170.610107 128.107132 157698.28125 128.121063 2525.77002 129.102402 34068.171875 138.055023 51302.058594 138.06337 1228.939941 144.065613 11771.820312 150.054764 12992.69043 156.101959 222219.234375 168.065491 32019.330078 168.102707 2323.090088 174.101593 1151.819946 174.112473 42902.371094 186.076218 17042.039062 186.112976 4539.899902 204.08638 15235.110352 216.123398 7698.22998 231.169907 2885.22998 249.178925 5787.720215 267.13385 5371.819824 323.158295 3922.429932 341.168396 3778.219971 347.912628 1914.540039 359.18042 9096.55957 377.218536 4349.069824 END IONS BEGIN IONS TITLE=CCMSLIB00017390958 PEPMASS=399.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CCCCC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-9(20)18(12(22)7-5-4-6-11(21)17(2)3)13-15(24)14(23)10(8-19)26-16(13)25/h10,13-16,19,23-25H,4-8H2,1-3H3/t10-,13-,14-,15-,16?/m1/s1 INCHIAUX=DYEWXDBXFXUKKI-ZTNWJSEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390958 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390958 SCANS=35172 58.387218 1324.079956 70.550484 1907.349976 75.723747 1431.660034 80.334244 1448.060059 92.550194 7789.02002 151.036896 3111.409912 196.094467 136822.453125 208.058838 2154.120117 217.376785 1768.030029 226.068512 3110.77002 238.104874 40662.210938 294.131317 3629.419922 298.125763 28920.460938 322.125549 21425.939453 363.150818 2746.629883 381.162994 147872.0625 399.173584 159203.421875 404.661682 1569.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017390960 PEPMASS=377.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CC(C)CC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(5-11(21)17(3)4)6-12(22)18(9(2)20)13-15(24)14(23)10(7-19)26-16(13)25/h8,10,13-16,19,23-25H,5-7H2,1-4H3/t8?,10-,13-,14-,15-,16?/m1/s1 INCHIAUX=XDRWLZVWZNEJMA-IBIROKADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390960 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390960 SCANS=35174 58.065842 2875.73999 59.805099 1393.119995 61.761559 1355.280029 72.045174 21780.039062 76.543617 1656.150024 81.034187 2202.649902 84.044807 6569.319824 86.096588 2327.25 92.550346 4262.410156 96.045029 4562.109863 98.060677 7810.379883 103.623207 1772.619995 106.065102 2372.47998 109.028809 7197.350098 110.097023 1883.0 123.091789 12718.549805 126.055008 27910.740234 126.092033 1578.319946 127.039711 2170.610107 128.107132 157698.28125 128.121063 2525.77002 129.102402 34068.171875 138.055023 51302.058594 138.06337 1228.939941 144.065613 11771.820312 150.054764 12992.69043 156.101959 222219.234375 168.065491 32019.330078 168.102707 2323.090088 174.101593 1151.819946 174.112473 42902.371094 186.076218 17042.039062 186.112976 4539.899902 204.08638 15235.110352 216.123398 7698.22998 231.169907 2885.22998 249.178925 5787.720215 267.13385 5371.819824 323.158295 3922.429932 341.168396 3778.219971 347.912628 1914.540039 359.18042 9096.55957 377.218536 4349.069824 END IONS BEGIN IONS TITLE=CCMSLIB00017390961 PEPMASS=399.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=N-Acetyl-D-Glucosamine_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(C(=O)CC(C)CC(=O)N(C)C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C16H28N2O8/c1-8(5-11(21)17(3)4)6-12(22)18(9(2)20)13-15(24)14(23)10(7-19)26-16(13)25/h8,10,13-16,19,23-25H,5-7H2,1-4H3/t8?,10-,13-,14-,15-,16?/m1/s1 INCHIAUX=XDRWLZVWZNEJMA-IBIROKADSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390961 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390961 SCANS=35175 58.387218 1324.079956 70.550484 1907.349976 75.723747 1431.660034 80.334244 1448.060059 92.550194 7789.02002 151.036896 3111.409912 196.094467 136822.453125 208.058838 2154.120117 217.376785 1768.030029 226.068512 3110.77002 238.104874 40662.210938 294.131317 3629.419922 298.125763 28920.460938 322.125549 21425.939453 363.150818 2746.629883 381.162994 147872.0625 399.173584 159203.421875 404.661682 1569.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017390963 PEPMASS=415.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_L-Aspartyl-L-Phenylalanine_Taurine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C17H26N4O6S/c1-21(2)15(22)11-13(18)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-8-9-28(25,26)27/h3-7,13-14H,8-11,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26,27)/t13-,14-/m0/s1 INCHIAUX=HAELNKSTJQKMNQ-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390963 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390963 SCANS=35177 51.425091 1348.609985 56.965801 1281.869995 73.930077 1407.599976 75.489502 1514.420044 92.546967 3429.290039 92.553017 6576.439941 129.102448 3881.830078 171.03299 8179.390137 183.032303 1925.76001 189.043549 12753.320312 201.043091 4738.700195 205.433197 1549.209961 209.048706 4543.819824 227.058609 32584.509766 242.174545 2682.540039 245.069229 83967.0625 263.051636 2144.169922 263.079803 60408.230469 268.085205 4164.540039 286.095551 2615.149902 415.162537 23293.529297 END IONS BEGIN IONS TITLE=CCMSLIB00017390964 PEPMASS=285.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C16H32N2O2/c1-17(2)15(19)13-11-9-7-5-6-8-10-12-14-16(20)18(3)4/h5-14H2,1-4H3 INCHIAUX=RXEKHKMZIOAJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390964 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390964 SCANS=35178 55.515369 1193.839966 64.221222 1086.790039 68.049896 1657.589966 68.919434 1428.02002 80.634903 1182.069946 80.948433 1461.48999 84.081139 1943.380005 86.097054 2036.660034 92.5476 3430.73999 92.55352 4143.379883 94.065514 2187.459961 95.086067 2109.800049 108.307533 1456.380005 112.07589 6431.459961 129.10228 18140.490234 130.086243 2266.090088 143.117767 11457.620117 166.622559 1604.01001 180.175095 1428.449951 194.190262 3994.280029 195.038193 1569.469971 206.189835 2685.01001 214.217163 2736.23999 224.200867 5998.390137 226.179199 1724.780029 242.211182 57707.679688 285.201813 1513.560059 285.253235 130091.546875 END IONS BEGIN IONS TITLE=CCMSLIB00017390965 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_1,11-undecanedicarboxylic acid_Creatine (known isomers: 1; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C17H32N4O4/c1-20(2)15(23)12-10-8-6-4-5-7-9-11-14(22)19-17(18)21(3)13-16(24)25/h4-13H2,1-3H3,(H,24,25)(H2,18,19,22) INCHIAUX=LQAKXAYXLKYJPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390965 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390965 SCANS=35179 51.330009 1495.880005 56.112358 1276.449951 58.06604 13951.459961 58.17749 1340.72998 59.073719 6407.0 84.08136 3502.199951 85.830757 1425.469971 90.244904 1507.23999 90.977287 3364.51001 92.55397 1765.140015 96.081596 1990.109985 106.767387 1393.939941 110.059822 1526.819946 114.055222 2825.110107 118.08651 547222.3125 118.103767 2510.889893 123.091949 2925.75 129.102356 13322.870117 130.105911 2782.620117 140.069794 2292.889893 142.086411 17980.300781 143.089935 13189.55957 144.091827 8853.610352 153.066193 3593.540039 165.065399 1969.069946 166.050842 1572.050049 166.073929 7915.660156 167.078781 10269.469727 169.096893 2542.27002 179.081802 3256.610107 179.454697 1662.640015 180.084244 2885.639893 189.28363 1598.150024 192.085068 2197.560059 193.097198 2382.219971 194.104782 21938.390625 195.109253 37369.011719 197.128021 3002.51001 210.123108 1766.329956 211.128326 2019.76001 220.93399 2253.820068 223.07785 2435.550049 227.139328 2027.73999 238.089127 1875.119995 239.162079 10443.280273 240.107727 1768.099976 240.167297 42421.511719 256.955994 1824.25 265.08139 1849.73999 266.08493 3763.679932 268.138428 2678.370117 286.148834 2820.449951 294.113556 2387.870117 297.16272 5462.370117 298.165344 17019.779297 311.124023 8392.889648 312.126709 58375.328125 312.162842 3062.52002 330.854462 1842.51001 357.139099 3175.360107 357.184357 89704.703125 357.231293 1853.930054 END IONS BEGIN IONS TITLE=CCMSLIB00017390966 PEPMASS=365.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_sebacic-acid_Dopamine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C20H32N2O4/c1-22(2)20(26)10-8-6-4-3-5-7-9-19(25)21-14-13-16-11-12-17(23)18(24)15-16/h11-12,15,23-24H,3-10,13-14H2,1-2H3,(H,21,25) INCHIAUX=GHXNVAZYEIFDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390966 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390966 SCANS=35180 52.99585 1258.310059 56.26878 1273.640015 60.537552 1391.180054 67.054817 1522.939941 67.209587 1532.569946 67.699989 1260.150024 70.614029 1413.199951 81.070457 2201.98999 83.085991 3160.189941 90.675034 1332.459961 90.761108 1376.060059 92.547577 2785.27002 92.553307 3561.75 96.555069 1520.97998 98.161247 1770.900024 107.085709 2247.129883 123.091812 116072.34375 123.099243 1811.349976 123.101196 2555.370117 128.396439 1432.380005 149.132477 4648.169922 153.102097 5346.950195 160.032791 1600.699951 231.47052 1448.73999 284.021729 1788.060059 309.498657 1668.369995 365.205719 1621.319946 365.242706 79899.34375 382.77655 1592.25 END IONS BEGIN IONS TITLE=CCMSLIB00017390967 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylfumaric acid_GABA (known isomers: 2; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)NCCCC(=O)O)C(=O)N(C)C INCHI=InChI=1S/C11H18N2O4/c1-8(11(17)13(2)3)7-9(14)12-6-4-5-10(15)16/h7H,4-6H2,1-3H3,(H,12,14)(H,15,16)/b8-7+ INCHIAUX=DOBPNCCNJVOESY-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390967 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390967 SCANS=35181 50.453899 1311.26001 51.57439 1475.51001 55.018669 26192.289062 55.02087 2166.679932 56.01405 3335.959961 56.096321 1452.069946 58.066021 32782.570312 63.414268 1672.079956 65.953613 1380.800049 69.034271 20861.130859 72.045128 180599.328125 72.048241 3226.23999 81.03447 1704.97998 83.086327 2704.350098 84.045113 4329.839844 84.081337 20809.150391 84.573418 3695.699951 86.097 58197.359375 87.100304 1802.689941 91.340889 1636.319946 92.5494 7495.879883 93.070267 3183.219971 95.08606 4274.100098 96.080948 2216.860107 97.028839 22996.580078 98.060532 4135.02002 98.570641 4734.700195 100.07608 2186.689941 103.123329 7841.850098 106.916077 1567.540039 109.029213 2620.959961 110.096657 16462.460938 111.080811 4292.299805 112.094414 1997.949951 114.070297 2912.97998 114.091591 926738.875 115.039284 2010.670044 115.087067 3566.01001 116.070824 14556.200195 121.065041 1829.030029 123.04393 9641.280273 124.075882 9262.419922 125.023438 10149.080078 125.467888 1926.630005 126.091377 21282.259766 127.086662 2040.23999 127.099426 166085.953125 127.600723 13410.459961 128.070648 273962.53125 129.102264 623482.1875 130.10585 28629.300781 134.10704 2183.199951 134.622818 7086.060059 138.091446 8313.179688 139.07547 12939.519531 140.106949 5411.970215 142.086197 807950.75 142.109116 4394.439941 143.034439 2543.139893 149.627991 231152.328125 150.129623 14992.69043 152.070389 7544.470215 155.034012 2963.820068 156.101807 29535.490234 156.137878 3875.879883 156.149429 7982.419922 157.085068 2195.439941 162.617401 13570.830078 170.080978 825236.9375 171.149445 5378.97998 172.156769 139316.9375 172.172104 2870.820068 172.658417 12717.790039 173.044876 6776.439941 174.160248 5022.220215 180.065933 2512.399902 183.149033 8288.379883 184.132996 67794.671875 185.14711 26501.230469 195.148972 7454.100098 196.133057 115117.257812 197.129333 7020.680176 198.076187 10969.019531 207.112793 2910.800049 207.675339 23871.740234 208.17659 1986.079956 211.18013 6314.149902 213.157974 2111.899902 214.144028 11980.5 215.138916 7536.390137 220.664017 2393.310059 223.179504 10251.55957 225.123032 247347.890625 229.190796 31984.960938 241.190659 207422.828125 242.194763 10850.629883 243.133591 302339.5625 243.159256 3517.75 243.187943 6649.819824 253.19101 13921.019531 259.200592 9288.889648 END IONS BEGIN IONS TITLE=CCMSLIB00017390968 PEPMASS=351.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid_Dopamine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H30N2O4/c1-21(2)19(25)9-7-5-3-4-6-8-18(24)20-13-12-15-10-11-16(22)17(23)14-15/h10-11,14,22-23H,3-9,12-13H2,1-2H3,(H,20,24) INCHIAUX=FXGWNUNCPAVPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390968 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390968 SCANS=35182 59.68235 1173.77002 69.070267 1422.089966 81.070587 1657.709961 81.688873 1337.75 90.97715 2018.130005 92.549927 3048.5 113.997772 1466.189941 119.977524 1399.540039 123.078629 1841.790039 123.091904 86084.460938 123.098961 1282.420044 135.117035 6828.330078 153.101929 3931.52002 153.127457 2507.370117 217.144516 1729.420044 226.146286 1703.5 303.048065 1452.310059 351.192017 1150.400024 351.227448 68959.476562 END IONS BEGIN IONS TITLE=CCMSLIB00017390969 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid_GABA (known isomers: 1; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C15H28N2O4/c1-17(2)14(19)10-7-5-3-4-6-9-13(18)16-12-8-11-15(20)21/h3-12H2,1-2H3,(H,16,18)(H,20,21) INCHIAUX=POLHBZVKCRXJGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390969 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390969 SCANS=35183 52.10136 1398.540039 58.063332 2502.629883 58.06601 37456.671875 59.069248 4872.27002 59.073761 6058.950195 72.081467 1702.949951 79.224167 1596.26001 83.060806 4750.930176 84.06427 2483.98999 84.081238 4930.919922 85.084671 2944.820068 86.091667 3296.040039 86.097054 147093.5625 86.101646 2939.600098 87.094093 5893.419922 87.10025 78487.171875 88.097733 3238.689941 88.103523 14964.410156 92.547302 2913.0 92.552681 4304.209961 94.065208 1860.02002 95.068977 2052.419922 96.044701 6768.72998 96.081253 2522.870117 97.048103 4606.490234 98.238152 1757.400024 99.044167 1590.160034 100.075928 3288.939941 103.123413 1836.5 113.07946 2301.26001 114.09156 6873.149902 122.060059 10284.580078 123.063843 10995.150391 124.066231 4833.129883 124.075699 9587.429688 125.079262 13795.75 126.081581 5090.220215 126.09124 5235.72998 128.097778 2831.27002 129.102127 23162.839844 130.106064 9965.55957 141.409302 1481.699951 145.133957 2040.400024 155.137634 1386.660034 156.149155 1994.089966 156.646118 1516.790039 157.153564 1757.199951 158.117493 263984.3125 167.117462 2543.47998 168.120087 2817.310059 169.086945 2943.219971 169.13382 6581.540039 170.136963 10456.769531 171.138367 5495.220215 171.150803 16436.080078 172.152496 2252.850098 183.112717 2796.51001 195.112747 33429.191406 196.116272 118836.726562 196.142929 1946.27002 197.118317 162878.640625 198.878052 1486.599976 230.211853 2209.959961 238.154602 3458.51001 240.170242 11612.650391 241.173691 110387.15625 242.176056 262988.5 262.725067 1934.089966 268.715668 1635.160034 282.468292 2372.679932 306.662476 1749.869995 END IONS BEGIN IONS TITLE=CCMSLIB00017390970 PEPMASS=415.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_L-Aspartyl-L-Phenylalanine_Taurine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C17H26N4O6S/c1-21(2)17(24)14(10-12-6-4-3-5-7-12)20-16(23)13(18)11-15(22)19-8-9-28(25,26)27/h3-7,13-14H,8-11,18H2,1-2H3,(H,19,22)(H,20,23)(H,25,26,27)/t13-,14-/m0/s1 INCHIAUX=PPLFANVZMHKNCT-KBPBESRZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390970 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390970 SCANS=35184 51.425091 1348.609985 56.965801 1281.869995 73.930077 1407.599976 75.489502 1514.420044 92.546967 3429.290039 92.553017 6576.439941 129.102448 3881.830078 171.03299 8179.390137 183.032303 1925.76001 189.043549 12753.320312 201.043091 4738.700195 205.433197 1549.209961 209.048706 4543.819824 227.058609 32584.509766 242.174545 2682.540039 245.069229 83967.0625 263.051636 2144.169922 263.079803 60408.230469 268.085205 4164.540039 286.095551 2615.149902 415.162537 23293.529297 END IONS BEGIN IONS TITLE=CCMSLIB00017390971 PEPMASS=425.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_dodecanedioic acid_Valeramide (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCN(C(=O)CCCC)C(=O)CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C25H48N2O3/c1-5-7-9-18-22-27(24(29)19-8-6-2)25(30)21-17-15-13-11-10-12-14-16-20-23(28)26(3)4/h5-22H2,1-4H3 INCHIAUX=VJDIPTIHPZKAND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390971 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390971 SCANS=35185 59.62904 1426.530029 62.67326 1296.329956 86.934624 1470.170044 90.977226 5747.77002 92.548264 6109.029785 92.554413 3728.360107 96.858856 1412.430054 96.984962 1737.48999 102.430191 1689.079956 140.095016 1790.949951 145.757919 1644.290039 220.935089 1979.76001 234.183533 2087.120117 237.195602 1992.650024 248.19989 2352.919922 266.21106 2087.72998 336.324921 3080.73999 346.309723 11524.269531 364.32074 38251.789062 407.3638 4612.600098 425.373871 105882.117188 END IONS BEGIN IONS TITLE=CCMSLIB00017390972 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylsuccinic acid_Dopamine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N(C)C INCHI=InChI=1S/C15H22N2O4/c1-10(15(21)17(2)3)8-14(20)16-7-6-11-4-5-12(18)13(19)9-11/h4-5,9-10,18-19H,6-8H2,1-3H3,(H,16,20) INCHIAUX=YDFQAPJSFABCLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390972 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390972 SCANS=35186 54.11689 1139.589966 55.00296 1441.069946 58.234749 1364.579956 66.639648 1301.630005 71.049927 122978.9375 72.358513 1536.640015 73.790367 2886.060059 76.452232 1627.859985 80.050102 2540.76001 81.03421 22635.699219 90.976898 2345.620117 91.132004 1602.880005 92.547577 5728.089844 92.554131 4116.620117 94.049789 1778.800049 95.04969 1680.439941 97.065208 2516.139893 104.533737 1430.5 107.060921 4178.419922 108.068542 7178.939941 109.028717 30685.449219 109.035637 2908.120117 113.059998 212605.828125 122.08416 2157.060059 123.073189 2100.810059 123.091827 350325.84375 127.039078 73505.828125 129.102539 3090.389893 129.977722 1749.170044 131.070374 19099.210938 137.107117 9293.080078 141.054504 84504.476562 158.964188 3038.98999 159.065094 106476.882812 173.069016 1439.52002 173.080719 92749.367188 237.202698 1789.920044 250.117081 1778.380005 272.642853 2421.439941 295.164917 861661.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390973 PEPMASS=312.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylsuccinic acid_Dopamine (known isomers: 1; isobaric peaks: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)NCCc1ccc(O)c(O)c1)C(=O)N(C)C INCHI=InChI=1S/C15H22N2O4/c1-10(15(21)17(2)3)8-14(20)16-7-6-11-4-5-12(18)13(19)9-11/h4-5,9-10,18-19H,6-8H2,1-3H3,(H,16,20) INCHIAUX=YDFQAPJSFABCLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390973 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390973 SCANS=35187 54.034969 1586.76001 58.065979 10072.580078 60.006969 1630.069946 66.782402 1669.660034 68.05014 2295.810059 69.034233 1675.640015 69.070923 1813.579956 78.046211 2036.310059 82.065811 37487.851562 83.049713 3510.560059 83.600037 1613.719971 84.044907 2290.27002 84.081337 15585.019531 84.47036 1594.23999 85.084534 1470.469971 86.096901 11258.200195 88.903732 1779.910034 91.199623 1550.109985 92.547737 4425.220215 92.553757 3392.409912 94.065643 10906.040039 110.024109 12243.94043 110.060181 5946.640137 110.096764 19901.039062 110.391319 1628.439941 111.044487 4767.27002 112.076027 27137.439453 113.070839 1985.589966 120.08091 1682.619995 122.060143 9187.259766 122.083557 1746.380005 122.096626 4263.700195 123.091843 4899.0 124.076088 3103.669922 125.070999 5720.22998 126.05513 2236.060059 128.070602 4930.75 129.10231 46259.148438 137.034531 41972.53125 137.070724 11404.110352 138.042786 2077.429932 138.05426 2572.449951 138.080032 3171.580078 138.091232 15821.759766 139.038864 4991.569824 139.08638 9217.700195 140.070465 10447.160156 140.107193 2894.280029 149.107346 7931.680176 150.054871 5659.399902 150.091675 9899.320312 151.050323 2695.350098 153.065613 3542.090088 154.086212 10388.679688 155.081268 9349.429688 164.070206 3264.73999 165.065643 64726.320312 165.10231 7134.109863 166.059174 3714.02002 166.073654 100786.90625 166.085922 5043.240234 167.080811 8586.900391 167.117813 3736.550049 168.064621 6238.549805 168.088455 3714.77002 168.101944 4671.060059 169.080963 1978.469971 178.086517 2954.179932 179.081161 7638.450195 181.097702 4967.47998 182.081223 2612.689941 182.126282 2647.439941 183.076263 2492.590088 184.083954 2501.860107 190.351913 2236.149902 193.06076 2198.389893 193.097137 132814.3125 194.086807 3948.909912 194.104935 114297.65625 195.11264 29799.240234 196.096649 44273.5 196.133774 11255.299805 209.091934 4902.0 210.123627 4839.259766 211.071442 7834.47998 211.107025 4934.419922 211.127075 6314.660156 221.105179 2177.340088 221.128143 125793.90625 221.150528 2920.600098 221.160126 2468.409912 223.143982 1981.130005 238.155563 13416.290039 239.102432 68354.609375 239.159729 35909.339844 240.171173 8176.410156 240.191605 2002.949951 241.154602 36699.75 241.190445 6839.0 249.122208 4210.009766 251.101669 5112.879883 251.139374 3146.48999 253.117981 3637.669922 253.191559 6611.240234 257.085541 2423.699951 257.112915 61704.148438 257.136536 1307.48999 257.140778 2328.929932 267.055176 2750.340088 267.133575 779715.0 267.209381 2283.959961 269.148468 13472.150391 284.216248 21256.679688 289.023346 2720.52002 294.179413 11912.780273 312.191132 774688.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390974 PEPMASS=285.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_sebacic-acid_Creatine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)N(C)C(=N)N INCHI=InChI=1S/C14H28N4O2/c1-17(2)12(19)10-8-6-4-5-7-9-11-13(20)18(3)14(15)16/h4-11H2,1-3H3,(H3,15,16) INCHIAUX=YHRBJSUWLKPCBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390974 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390974 SCANS=35188 54.90588 1089.209961 58.066021 20115.410156 70.065804 4950.890137 70.503731 1113.280029 72.08136 2705.290039 84.04512 1727.72998 84.081413 2571.590088 85.029121 1901.339966 86.09687 2066.659912 92.553047 2110.389893 96.044571 1492.640015 96.081329 1582.540039 98.060204 2714.76001 99.091972 1445.540039 100.075897 2529.179932 112.075783 4629.129883 115.086639 4737.040039 124.076073 2417.5 127.123169 15878.55957 128.117859 2354.610107 129.102295 71348.34375 129.110153 1345.140015 129.112122 2709.360107 138.091034 3688.75 142.133835 3282.52002 144.101761 13181.980469 153.102295 2829.610107 155.117722 22323.390625 155.838638 1326.040039 167.081116 4652.160156 169.096542 2910.01001 181.097137 27242.929688 195.112411 5396.290039 213.693939 1398.880005 214.154541 1360.109985 219.606934 1448.079956 226.118973 9902.169922 226.154312 11926.30957 226.201691 2632.879883 230.026657 2526.669922 240.134445 3143.629883 240.170898 4299.319824 285.195007 6291.77002 285.227936 137728.6875 END IONS BEGIN IONS TITLE=CCMSLIB00017390975 PEPMASS=299.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_1,11-undecanedicarboxylic acid_Creatine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)N(C)C(=N)N INCHI=InChI=1S/C15H30N4O2/c1-18(2)13(20)11-9-7-5-4-6-8-10-12-14(21)19(3)15(16)17/h4-12H2,1-3H3,(H3,16,17) INCHIAUX=KRTCQMBZEFFDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390975 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390975 SCANS=35189 55.02985 5552.970215 56.050449 12197.44043 56.94524 5645.669922 58.066021 293362.8125 58.06892 13915.019531 60.041851 11139.349609 63.95406 5353.149902 68.050323 21445.289062 72.045128 8181.959961 72.081581 14621.30957 83.060944 88234.5625 84.045059 10143.570312 84.081421 84530.65625 86.060837 19044.619141 86.086143 20809.699219 86.097023 2805233.0 92.547157 15518.730469 92.553299 22252.300781 94.065598 40437.28125 96.044884 159683.453125 96.081306 53858.441406 98.060562 16119.889648 110.060387 24116.650391 111.068237 20865.259766 111.092033 18315.699219 112.076134 79626.640625 122.060188 339975.28125 124.075813 318816.0 124.085243 9712.959961 126.054932 42354.710938 126.091423 115587.289062 129.102371 113400.617188 139.086731 23105.900391 140.070267 42648.859375 167.081268 120822.742188 167.117752 87250.53125 169.133347 349909.84375 171.149078 61506.949219 181.096558 9574.009766 185.092941 12219.599609 195.075256 23354.929688 195.112686 3910973.75 198.122574 9101.19043 204.651169 9001.150391 226.118317 7695.060059 228.207901 31662.169922 239.199997 7876.470215 240.1194 37487.570312 240.129913 23777.169922 240.170303 4845508.0 240.210815 29405.410156 240.220718 33956.390625 240.235367 12549.019531 254.149811 86316.15625 272.102448 7147.450195 299.207123 85514.84375 299.24411 18632.330078 321.141113 6954.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017390976 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_sebacic-acid_Creatine (known isomers: 1; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)N(C)CC(=O)O INCHI=InChI=1S/C15H28N2O4/c1-16(2)13(18)10-8-6-4-5-7-9-11-14(19)17(3)12-15(20)21/h4-12H2,1-3H3,(H,20,21) INCHIAUX=UYAFKWFXOGMKMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390976 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390976 SCANS=35190 52.10136 1398.540039 58.063332 2502.629883 58.06601 37456.671875 59.069248 4872.27002 59.073761 6058.950195 72.081467 1702.949951 79.224167 1596.26001 83.060806 4750.930176 84.06427 2483.98999 84.081238 4930.919922 85.084671 2944.820068 86.091667 3296.040039 86.097054 147093.5625 86.101646 2939.600098 87.094093 5893.419922 87.10025 78487.171875 88.097733 3238.689941 88.103523 14964.410156 92.547302 2913.0 92.552681 4304.209961 94.065208 1860.02002 95.068977 2052.419922 96.044701 6768.72998 96.081253 2522.870117 97.048103 4606.490234 98.238152 1757.400024 99.044167 1590.160034 100.075928 3288.939941 103.123413 1836.5 113.07946 2301.26001 114.09156 6873.149902 122.060059 10284.580078 123.063843 10995.150391 124.066231 4833.129883 124.075699 9587.429688 125.079262 13795.75 126.081581 5090.220215 126.09124 5235.72998 128.097778 2831.27002 129.102127 23162.839844 130.106064 9965.55957 141.409302 1481.699951 145.133957 2040.400024 155.137634 1386.660034 156.149155 1994.089966 156.646118 1516.790039 157.153564 1757.199951 158.117493 263984.3125 167.117462 2543.47998 168.120087 2817.310059 169.086945 2943.219971 169.13382 6581.540039 170.136963 10456.769531 171.138367 5495.220215 171.150803 16436.080078 172.152496 2252.850098 183.112717 2796.51001 195.112747 33429.191406 196.116272 118836.726562 196.142929 1946.27002 197.118317 162878.640625 198.878052 1486.599976 230.211853 2209.959961 238.154602 3458.51001 240.170242 11612.650391 241.173691 110387.15625 242.176056 262988.5 262.725067 1934.089966 268.715668 1635.160034 282.468292 2372.679932 306.662476 1749.869995 END IONS BEGIN IONS TITLE=CCMSLIB00017390977 PEPMASS=439.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_mesaconic acid_Valeramide (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCN(C(=O)CCCC)C(=O)CCCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C26H50N2O3/c1-5-7-9-19-23-28(25(30)20-8-6-2)26(31)22-18-16-14-12-10-11-13-15-17-21-24(29)27(3)4/h5-23H2,1-4H3 INCHIAUX=AOJRSPQGIBQBTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390977 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390977 SCANS=35191 59.38258 1532.369995 66.755943 1488.180054 67.054916 1682.819946 81.070351 2682.939941 82.603218 1608.660034 84.081383 3177.75 86.096817 3046.889893 92.140259 2667.860107 92.547997 4995.830078 92.554329 4249.379883 95.060783 1851.079956 95.086166 2013.089966 95.159859 1889.560059 96.068527 6081.069824 107.085983 2479.629883 109.076347 3640.0 109.845253 2715.080078 111.055527 2364.189941 112.063492 4441.720215 123.247231 1960.790039 126.078812 2251.47998 136.07576 4278.209961 138.091858 2425.840088 139.086746 4635.470215 140.070236 1902.140015 140.094482 2486.149902 150.09082 4030.699951 153.102463 7025.180176 155.081299 5565.77002 159.518875 2261.050049 195.185394 4559.569824 200.201324 3172.02002 207.184387 8595.089844 213.122955 2353.47998 221.200912 2308.97998 222.185242 2037.890015 224.199982 2809.280029 239.210754 5198.810059 248.200974 7087.819824 251.211426 35309.71875 262.216797 3738.649902 265.203186 1858.390015 265.226807 9382.700195 266.211517 7508.77002 283.237885 6035.439941 295.239929 2588.889893 297.743103 1988.839966 302.651489 2010.410034 309.253998 4285.629883 332.330353 1841.189941 333.326813 5371.549805 334.311371 1956.400024 350.343262 6657.939941 360.325745 26454.609375 377.352264 33616.21875 378.33609 70307.710938 395.361877 5778.109863 421.380402 9513.540039 439.389526 689845.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390978 PEPMASS=329.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid_Creatine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NC(=N)N(C)CC(=O)O INCHI=InChI=1S/C15H28N4O4/c1-18(2)13(21)10-8-6-4-5-7-9-12(20)17-15(16)19(3)11-14(22)23/h4-11H2,1-3H3,(H,22,23)(H2,16,17,20) INCHIAUX=CIQUIEOFGDRASI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390978 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390978 SCANS=35192 51.761379 1312.160034 54.147099 1708.430054 58.06332 2395.129883 58.06604 39547.140625 58.525719 1186.640015 61.45475 1332.699951 70.065689 1812.349976 72.045082 13441.410156 79.807808 1368.589966 82.065582 4686.240234 83.060783 1774.390015 84.081421 16871.349609 86.096962 16016.839844 89.23069 1455.939941 92.550018 2190.790039 96.081261 2690.419922 96.63913 1948.699951 110.060333 18178.029297 110.096519 2155.290039 111.055809 2223.47998 111.092003 16951.369141 112.075623 2604.570068 114.09156 10704.519531 114.270103 1529.599976 115.095306 7540.75 116.097122 3237.360107 123.091743 2072.209961 124.075798 3705.959961 126.054947 2430.659912 126.091431 6098.180176 128.070908 2588.659912 129.102249 58582.769531 137.107391 2166.110107 138.054718 4635.279785 138.092133 1915.23999 139.050491 2679.689941 139.086594 4274.910156 140.070465 5680.549805 141.066147 4229.77002 141.102203 3004.280029 142.133957 3711.77002 153.101868 11722.830078 154.086182 3778.949951 155.081818 3800.080078 155.117447 2750.699951 165.102417 3252.439941 167.081284 13382.389648 167.117584 3023.080078 168.149567 2670.100098 169.097 1947.72998 170.165192 4905.660156 181.096619 12879.509766 181.133194 3891.419922 183.075928 4865.069824 183.113068 2495.5 185.09201 4442.379883 193.09787 2453.330078 195.112732 47699.171875 195.130463 3044.540039 197.128281 3294.219971 199.107224 6591.100098 199.144089 2973.26001 201.96814 1554.869995 207.048264 1545.329956 209.128189 117687.359375 209.148483 3312.149902 211.107239 2719.340088 212.138794 5369.009766 220.108734 1922.5 228.133896 16523.990234 238.154007 3019.179932 240.170258 53910.039062 248.139084 8362.389648 252.170441 34987.539062 258.181732 3295.330078 266.149628 25235.019531 268.165222 43228.859375 269.16925 2069.219971 270.144196 2665.51001 270.1745 7089.200195 270.227295 7852.259766 284.16098 2604.080078 293.194275 2521.780029 311.207245 242954.109375 323.290527 1597.290039 329.219543 18153.630859 329.301056 2195.780029 348.028961 1738.449951 END IONS BEGIN IONS TITLE=CCMSLIB00017390979 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylfumaric acid_GABA (known isomers: 2; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)N(C)C)C(=O)NCCCC(=O)O INCHI=InChI=1S/C11H18N2O4/c1-8(7-9(14)13(2)3)11(17)12-6-4-5-10(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/b8-7+ INCHIAUX=JPRCPQOTVBIXBP-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390979 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390979 SCANS=35193 50.453899 1311.26001 51.57439 1475.51001 55.018669 26192.289062 55.02087 2166.679932 56.01405 3335.959961 56.096321 1452.069946 58.066021 32782.570312 63.414268 1672.079956 65.953613 1380.800049 69.034271 20861.130859 72.045128 180599.328125 72.048241 3226.23999 81.03447 1704.97998 83.086327 2704.350098 84.045113 4329.839844 84.081337 20809.150391 84.573418 3695.699951 86.097 58197.359375 87.100304 1802.689941 91.340889 1636.319946 92.5494 7495.879883 93.070267 3183.219971 95.08606 4274.100098 96.080948 2216.860107 97.028839 22996.580078 98.060532 4135.02002 98.570641 4734.700195 100.07608 2186.689941 103.123329 7841.850098 106.916077 1567.540039 109.029213 2620.959961 110.096657 16462.460938 111.080811 4292.299805 112.094414 1997.949951 114.070297 2912.97998 114.091591 926738.875 115.039284 2010.670044 115.087067 3566.01001 116.070824 14556.200195 121.065041 1829.030029 123.04393 9641.280273 124.075882 9262.419922 125.023438 10149.080078 125.467888 1926.630005 126.091377 21282.259766 127.086662 2040.23999 127.099426 166085.953125 127.600723 13410.459961 128.070648 273962.53125 129.102264 623482.1875 130.10585 28629.300781 134.10704 2183.199951 134.622818 7086.060059 138.091446 8313.179688 139.07547 12939.519531 140.106949 5411.970215 142.086197 807950.75 142.109116 4394.439941 143.034439 2543.139893 149.627991 231152.328125 150.129623 14992.69043 152.070389 7544.470215 155.034012 2963.820068 156.101807 29535.490234 156.137878 3875.879883 156.149429 7982.419922 157.085068 2195.439941 162.617401 13570.830078 170.080978 825236.9375 171.149445 5378.97998 172.156769 139316.9375 172.172104 2870.820068 172.658417 12717.790039 173.044876 6776.439941 174.160248 5022.220215 180.065933 2512.399902 183.149033 8288.379883 184.132996 67794.671875 185.14711 26501.230469 195.148972 7454.100098 196.133057 115117.257812 197.129333 7020.680176 198.076187 10969.019531 207.112793 2910.800049 207.675339 23871.740234 208.17659 1986.079956 211.18013 6314.149902 213.157974 2111.899902 214.144028 11980.5 215.138916 7536.390137 220.664017 2393.310059 223.179504 10251.55957 225.123032 247347.890625 229.190796 31984.960938 241.190659 207422.828125 242.194763 10850.629883 243.133591 302339.5625 243.159256 3517.75 243.187943 6649.819824 253.19101 13921.019531 259.200592 9288.889648 END IONS BEGIN IONS TITLE=CCMSLIB00017390980 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylsuccinic acid_Dopamine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)N(C)C)C(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H22N2O4/c1-10(8-14(20)17(2)3)15(21)16-7-6-11-4-5-12(18)13(19)9-11/h4-5,9-10,18-19H,6-8H2,1-3H3,(H,16,21) INCHIAUX=GBQSICWDJKRKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390980 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390980 SCANS=35194 54.11689 1139.589966 55.00296 1441.069946 58.234749 1364.579956 66.639648 1301.630005 71.049927 122978.9375 72.358513 1536.640015 73.790367 2886.060059 76.452232 1627.859985 80.050102 2540.76001 81.03421 22635.699219 90.976898 2345.620117 91.132004 1602.880005 92.547577 5728.089844 92.554131 4116.620117 94.049789 1778.800049 95.04969 1680.439941 97.065208 2516.139893 104.533737 1430.5 107.060921 4178.419922 108.068542 7178.939941 109.028717 30685.449219 109.035637 2908.120117 113.059998 212605.828125 122.08416 2157.060059 123.073189 2100.810059 123.091827 350325.84375 127.039078 73505.828125 129.102539 3090.389893 129.977722 1749.170044 131.070374 19099.210938 137.107117 9293.080078 141.054504 84504.476562 158.964188 3038.98999 159.065094 106476.882812 173.069016 1439.52002 173.080719 92749.367188 237.202698 1789.920044 250.117081 1778.380005 272.642853 2421.439941 295.164917 861661.3125 END IONS BEGIN IONS TITLE=CCMSLIB00017390981 PEPMASS=312.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylsuccinic acid_Dopamine (known isomers: 1; isobaric peaks: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)N(C)C)C(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H22N2O4/c1-10(8-14(20)17(2)3)15(21)16-7-6-11-4-5-12(18)13(19)9-11/h4-5,9-10,18-19H,6-8H2,1-3H3,(H,16,21) INCHIAUX=GBQSICWDJKRKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390981 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390981 SCANS=35195 54.034969 1586.76001 58.065979 10072.580078 60.006969 1630.069946 66.782402 1669.660034 68.05014 2295.810059 69.034233 1675.640015 69.070923 1813.579956 78.046211 2036.310059 82.065811 37487.851562 83.049713 3510.560059 83.600037 1613.719971 84.044907 2290.27002 84.081337 15585.019531 84.47036 1594.23999 85.084534 1470.469971 86.096901 11258.200195 88.903732 1779.910034 91.199623 1550.109985 92.547737 4425.220215 92.553757 3392.409912 94.065643 10906.040039 110.024109 12243.94043 110.060181 5946.640137 110.096764 19901.039062 110.391319 1628.439941 111.044487 4767.27002 112.076027 27137.439453 113.070839 1985.589966 120.08091 1682.619995 122.060143 9187.259766 122.083557 1746.380005 122.096626 4263.700195 123.091843 4899.0 124.076088 3103.669922 125.070999 5720.22998 126.05513 2236.060059 128.070602 4930.75 129.10231 46259.148438 137.034531 41972.53125 137.070724 11404.110352 138.042786 2077.429932 138.05426 2572.449951 138.080032 3171.580078 138.091232 15821.759766 139.038864 4991.569824 139.08638 9217.700195 140.070465 10447.160156 140.107193 2894.280029 149.107346 7931.680176 150.054871 5659.399902 150.091675 9899.320312 151.050323 2695.350098 153.065613 3542.090088 154.086212 10388.679688 155.081268 9349.429688 164.070206 3264.73999 165.065643 64726.320312 165.10231 7134.109863 166.059174 3714.02002 166.073654 100786.90625 166.085922 5043.240234 167.080811 8586.900391 167.117813 3736.550049 168.064621 6238.549805 168.088455 3714.77002 168.101944 4671.060059 169.080963 1978.469971 178.086517 2954.179932 179.081161 7638.450195 181.097702 4967.47998 182.081223 2612.689941 182.126282 2647.439941 183.076263 2492.590088 184.083954 2501.860107 190.351913 2236.149902 193.06076 2198.389893 193.097137 132814.3125 194.086807 3948.909912 194.104935 114297.65625 195.11264 29799.240234 196.096649 44273.5 196.133774 11255.299805 209.091934 4902.0 210.123627 4839.259766 211.071442 7834.47998 211.107025 4934.419922 211.127075 6314.660156 221.105179 2177.340088 221.128143 125793.90625 221.150528 2920.600098 221.160126 2468.409912 223.143982 1981.130005 238.155563 13416.290039 239.102432 68354.609375 239.159729 35909.339844 240.171173 8176.410156 240.191605 2002.949951 241.154602 36699.75 241.190445 6839.0 249.122208 4210.009766 251.101669 5112.879883 251.139374 3146.48999 253.117981 3637.669922 253.191559 6611.240234 257.085541 2423.699951 257.112915 61704.148438 257.136536 1307.48999 257.140778 2328.929932 267.055176 2750.340088 267.133575 779715.0 267.209381 2283.959961 269.148468 13472.150391 284.216248 21256.679688 289.023346 2720.52002 294.179413 11912.780273 312.191132 774688.1875 END IONS BEGIN IONS TITLE=CCMSLIB00017390982 PEPMASS=253.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_malic acid_2-Aminophenol (known isomers: 1; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C(O)CC(=O)Nc1ccccc1O INCHI=InChI=1S/C12H16N2O4/c1-14(2)12(18)10(16)7-11(17)13-8-5-3-4-6-9(8)15/h3-6,10,15-16H,7H2,1-2H3,(H,13,17) INCHIAUX=DGOLQNYJNPMRQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390982 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390982 SCANS=35196 76.061737 1350.069946 77.096558 1280.589966 86.097168 1622.170044 87.044479 4352.870117 92.550667 5938.25 105.025139 1264.099976 108.068069 2438.75 121.076187 5651.75 122.084213 5919.950195 123.09185 77222.109375 123.099213 1307.560059 124.130638 1520.76001 129.102188 5531.680176 131.034302 1389.689941 134.604538 3759.52002 136.099304 6055.419922 137.108017 2109.719971 149.107346 79641.273438 166.086472 1661.349976 172.068848 1551.099976 177.102585 1603.829956 180.089005 5556.120117 193.096985 24550.160156 207.112656 56035.75 209.128265 36988.890625 221.091934 46307.5 225.004913 4524.569824 235.107239 6126.149902 243.015594 1846.439941 253.117981 444880.6875 253.16066 3860.550049 END IONS BEGIN IONS TITLE=CCMSLIB00017390983 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_suberic acid_GABA (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)NCCCC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-16(2)13(18)9-6-4-3-5-8-12(17)15-11-7-10-14(19)20/h3-11H2,1-2H3,(H,15,17)(H,19,20) INCHIAUX=NVGPNMJPZIIBIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390983 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390983 SCANS=35197 55.066269 12353.599609 58.065979 1147031.75 58.06871 21142.259766 59.07074 13483.400391 59.073769 571997.5 59.07629 15061.969727 60.08168 20668.429688 69.835953 14165.25 82.065773 18164.019531 84.081299 130499.65625 85.028893 58148.371094 85.089081 21364.710938 92.550682 38868.390625 99.04454 34302.371094 100.11248 1312055.125 100.117996 24899.619141 107.467773 16690.839844 129.078629 143479.640625 129.102386 59778.101562 141.06604 27170.779297 142.133774 65523.238281 144.078354 182190.640625 144.082901 143370.15625 144.101822 22962178.0 144.120514 123046.007812 144.125656 156034.171875 144.138733 36287.980469 158.117386 1610408.875 184.133072 201168.75 228.122803 448088.28125 228.145309 22615.449219 242.122498 33445.378906 281.561096 18430.839844 287.179626 25957.529297 END IONS BEGIN IONS TITLE=CCMSLIB00017390984 PEPMASS=357.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_dodecanedioic acid_Creatine (known isomers: 1; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)N(CC(=O)O)C(=N)N INCHI=InChI=1S/C17H32N4O4/c1-20(2)14(22)11-9-7-5-3-4-6-8-10-12-15(23)21(17(18)19)13-16(24)25/h3-13H2,1-2H3,(H3,18,19)(H,24,25) INCHIAUX=UQLHQYAAWSTXGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390984 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390984 SCANS=35198 51.330009 1495.880005 56.112358 1276.449951 58.06604 13951.459961 58.17749 1340.72998 59.073719 6407.0 84.08136 3502.199951 85.830757 1425.469971 90.244904 1507.23999 90.977287 3364.51001 92.55397 1765.140015 96.081596 1990.109985 106.767387 1393.939941 110.059822 1526.819946 114.055222 2825.110107 118.08651 547222.3125 118.103767 2510.889893 123.091949 2925.75 129.102356 13322.870117 130.105911 2782.620117 140.069794 2292.889893 142.086411 17980.300781 143.089935 13189.55957 144.091827 8853.610352 153.066193 3593.540039 165.065399 1969.069946 166.050842 1572.050049 166.073929 7915.660156 167.078781 10269.469727 169.096893 2542.27002 179.081802 3256.610107 179.454697 1662.640015 180.084244 2885.639893 189.28363 1598.150024 192.085068 2197.560059 193.097198 2382.219971 194.104782 21938.390625 195.109253 37369.011719 197.128021 3002.51001 210.123108 1766.329956 211.128326 2019.76001 220.93399 2253.820068 223.07785 2435.550049 227.139328 2027.73999 238.089127 1875.119995 239.162079 10443.280273 240.107727 1768.099976 240.167297 42421.511719 256.955994 1824.25 265.08139 1849.73999 266.08493 3763.679932 268.138428 2678.370117 286.148834 2820.449951 294.113556 2387.870117 297.16272 5462.370117 298.165344 17019.779297 311.124023 8392.889648 312.126709 58375.328125 312.162842 3062.52002 330.854462 1842.51001 357.139099 3175.360107 357.184357 89704.703125 357.231293 1853.930054 END IONS BEGIN IONS TITLE=CCMSLIB00017390985 PEPMASS=253.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_malic acid_2-Aminophenol (known isomers: 1; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC(O)C(=O)Nc1ccccc1O INCHI=InChI=1S/C12H16N2O4/c1-14(2)11(17)7-10(16)12(18)13-8-5-3-4-6-9(8)15/h3-6,10,15-16H,7H2,1-2H3,(H,13,18) INCHIAUX=GAVBSGOXTZHGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390985 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390985 SCANS=35199 76.061737 1350.069946 77.096558 1280.589966 86.097168 1622.170044 87.044479 4352.870117 92.550667 5938.25 105.025139 1264.099976 108.068069 2438.75 121.076187 5651.75 122.084213 5919.950195 123.09185 77222.109375 123.099213 1307.560059 124.130638 1520.76001 129.102188 5531.680176 131.034302 1389.689941 134.604538 3759.52002 136.099304 6055.419922 137.108017 2109.719971 149.107346 79641.273438 166.086472 1661.349976 172.068848 1551.099976 177.102585 1603.829956 180.089005 5556.120117 193.096985 24550.160156 207.112656 56035.75 209.128265 36988.890625 221.091934 46307.5 225.004913 4524.569824 235.107239 6126.149902 243.015594 1846.439941 253.117981 444880.6875 253.16066 3860.550049 END IONS BEGIN IONS TITLE=CCMSLIB00017390986 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_hex-3-enedioic acid_GABA (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC=CCC(=O)NCCCC(=O)O INCHI=InChI=1S/C12H20N2O4/c1-14(2)11(16)7-4-3-6-10(15)13-9-5-8-12(17)18/h3-4H,5-9H2,1-2H3,(H,13,15)(H,17,18) INCHIAUX=ZGGBLERLTSKYOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390986 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390986 SCANS=35200 51.260429 1297.209961 55.055111 2933.600098 56.014141 1888.069946 57.345112 1416.52002 58.06601 24386.75 69.034286 83846.382812 71.332024 1537.51001 72.0411 3134.370117 72.045151 68631.726562 72.048317 1297.77002 78.300613 1638.969971 81.070488 1737.640015 83.049881 25868.429688 84.044838 1979.439941 84.081367 17237.359375 86.097038 44375.0 92.548103 3004.179932 92.553993 3494.870117 93.070259 6070.209961 94.747887 1710.869995 97.065163 1608.969971 103.123177 3553.350098 103.377487 1424.150024 106.046227 1518.130005 110.096916 5398.850098 114.091698 2894.110107 115.086708 7076.450195 116.07077 28027.099609 117.402412 1694.030029 121.101067 5492.779785 128.107101 276354.25 129.054611 2246.709961 129.102325 480602.59375 130.105682 12281.959961 135.114868 1575.209961 138.091141 20167.910156 138.127457 24686.419922 139.038681 5605.560059 140.106506 2588.840088 141.114731 159722.984375 141.616928 10319.19043 142.049667 3568.75 142.086227 219243.25 148.122208 3647.290039 148.638245 4217.529785 154.122925 12547.80957 156.101868 273411.21875 156.149521 4800.319824 161.682755 1442.98999 163.64357 133435.1875 164.145233 12804.30957 166.085815 6125.649902 166.12233 1950.369995 170.652222 2421.459961 172.680161 1747.109985 174.160065 3734.459961 176.633087 5332.100098 184.096725 400664.75 184.131744 28897.259766 184.15033 2743.439941 184.170105 2266.889893 186.155151 1980.890015 186.172531 92503.382812 186.189728 2494.26001 186.674255 10225.879883 199.162628 16039.69043 199.179428 3425.800049 201.418335 1699.219971 211.180862 5638.680176 212.091721 5696.430176 212.164139 39575.121094 221.691101 16327.410156 222.19281 3468.01001 223.179733 6169.02002 224.164352 79235.351562 225.16777 3708.830078 229.154419 3452.76001 239.138718 156601.84375 239.163605 2997.399902 239.211578 6133.140137 242.174835 5141.080078 251.211823 5662.589844 257.1492 99109.109375 257.176666 3059.649902 257.222351 27036.019531 269.222046 126384.382812 270.22464 11334.429688 END IONS BEGIN IONS TITLE=CCMSLIB00017390987 PEPMASS=287.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid_Creatine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)N(C)CC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-15(2)12(17)9-7-5-4-6-8-10-13(18)16(3)11-14(19)20/h4-11H2,1-3H3,(H,19,20) INCHIAUX=ONEIYURUHMSUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390987 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390987 SCANS=35201 55.066269 12353.599609 58.065979 1147031.75 58.06871 21142.259766 59.07074 13483.400391 59.073769 571997.5 59.07629 15061.969727 60.08168 20668.429688 69.835953 14165.25 82.065773 18164.019531 84.081299 130499.65625 85.028893 58148.371094 85.089081 21364.710938 92.550682 38868.390625 99.04454 34302.371094 100.11248 1312055.125 100.117996 24899.619141 107.467773 16690.839844 129.078629 143479.640625 129.102386 59778.101562 141.06604 27170.779297 142.133774 65523.238281 144.078354 182190.640625 144.082901 143370.15625 144.101822 22962178.0 144.120514 123046.007812 144.125656 156034.171875 144.138733 36287.980469 158.117386 1610408.875 184.133072 201168.75 228.122803 448088.28125 228.145309 22615.449219 242.122498 33445.378906 281.561096 18430.839844 287.179626 25957.529297 END IONS BEGIN IONS TITLE=CCMSLIB00017390988 PEPMASS=329.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_sebacic-acid_Creatine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)N(CC(=O)O)C(=N)N INCHI=InChI=1S/C15H28N4O4/c1-18(2)12(20)9-7-5-3-4-6-8-10-13(21)19(15(16)17)11-14(22)23/h3-11H2,1-2H3,(H3,16,17)(H,22,23) INCHIAUX=ZEEQYTOYDMJYSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390988 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390988 SCANS=35202 51.761379 1312.160034 54.147099 1708.430054 58.06332 2395.129883 58.06604 39547.140625 58.525719 1186.640015 61.45475 1332.699951 70.065689 1812.349976 72.045082 13441.410156 79.807808 1368.589966 82.065582 4686.240234 83.060783 1774.390015 84.081421 16871.349609 86.096962 16016.839844 89.23069 1455.939941 92.550018 2190.790039 96.081261 2690.419922 96.63913 1948.699951 110.060333 18178.029297 110.096519 2155.290039 111.055809 2223.47998 111.092003 16951.369141 112.075623 2604.570068 114.09156 10704.519531 114.270103 1529.599976 115.095306 7540.75 116.097122 3237.360107 123.091743 2072.209961 124.075798 3705.959961 126.054947 2430.659912 126.091431 6098.180176 128.070908 2588.659912 129.102249 58582.769531 137.107391 2166.110107 138.054718 4635.279785 138.092133 1915.23999 139.050491 2679.689941 139.086594 4274.910156 140.070465 5680.549805 141.066147 4229.77002 141.102203 3004.280029 142.133957 3711.77002 153.101868 11722.830078 154.086182 3778.949951 155.081818 3800.080078 155.117447 2750.699951 165.102417 3252.439941 167.081284 13382.389648 167.117584 3023.080078 168.149567 2670.100098 169.097 1947.72998 170.165192 4905.660156 181.096619 12879.509766 181.133194 3891.419922 183.075928 4865.069824 183.113068 2495.5 185.09201 4442.379883 193.09787 2453.330078 195.112732 47699.171875 195.130463 3044.540039 197.128281 3294.219971 199.107224 6591.100098 199.144089 2973.26001 201.96814 1554.869995 207.048264 1545.329956 209.128189 117687.359375 209.148483 3312.149902 211.107239 2719.340088 212.138794 5369.009766 220.108734 1922.5 228.133896 16523.990234 238.154007 3019.179932 240.170258 53910.039062 248.139084 8362.389648 252.170441 34987.539062 258.181732 3295.330078 266.149628 25235.019531 268.165222 43228.859375 269.16925 2069.219971 270.144196 2665.51001 270.1745 7089.200195 270.227295 7852.259766 284.16098 2604.080078 293.194275 2521.780029 311.207245 242954.109375 323.290527 1597.290039 329.219543 18153.630859 329.301056 2195.780029 348.028961 1738.449951 END IONS BEGIN IONS TITLE=CCMSLIB00017390989 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_hex-3-enedioic acid_Creatine (known isomers: 2; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC=CCC(=O)N(C)CC(=O)O INCHI=InChI=1S/C11H18N2O4/c1-12(2)9(14)6-4-5-7-10(15)13(3)8-11(16)17/h4-5H,6-8H2,1-3H3,(H,16,17) INCHIAUX=ACEXTRWEAFZHMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390989 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390989 SCANS=35203 50.453899 1311.26001 51.57439 1475.51001 55.018669 26192.289062 55.02087 2166.679932 56.01405 3335.959961 56.096321 1452.069946 58.066021 32782.570312 63.414268 1672.079956 65.953613 1380.800049 69.034271 20861.130859 72.045128 180599.328125 72.048241 3226.23999 81.03447 1704.97998 83.086327 2704.350098 84.045113 4329.839844 84.081337 20809.150391 84.573418 3695.699951 86.097 58197.359375 87.100304 1802.689941 91.340889 1636.319946 92.5494 7495.879883 93.070267 3183.219971 95.08606 4274.100098 96.080948 2216.860107 97.028839 22996.580078 98.060532 4135.02002 98.570641 4734.700195 100.07608 2186.689941 103.123329 7841.850098 106.916077 1567.540039 109.029213 2620.959961 110.096657 16462.460938 111.080811 4292.299805 112.094414 1997.949951 114.070297 2912.97998 114.091591 926738.875 115.039284 2010.670044 115.087067 3566.01001 116.070824 14556.200195 121.065041 1829.030029 123.04393 9641.280273 124.075882 9262.419922 125.023438 10149.080078 125.467888 1926.630005 126.091377 21282.259766 127.086662 2040.23999 127.099426 166085.953125 127.600723 13410.459961 128.070648 273962.53125 129.102264 623482.1875 130.10585 28629.300781 134.10704 2183.199951 134.622818 7086.060059 138.091446 8313.179688 139.07547 12939.519531 140.106949 5411.970215 142.086197 807950.75 142.109116 4394.439941 143.034439 2543.139893 149.627991 231152.328125 150.129623 14992.69043 152.070389 7544.470215 155.034012 2963.820068 156.101807 29535.490234 156.137878 3875.879883 156.149429 7982.419922 157.085068 2195.439941 162.617401 13570.830078 170.080978 825236.9375 171.149445 5378.97998 172.156769 139316.9375 172.172104 2870.820068 172.658417 12717.790039 173.044876 6776.439941 174.160248 5022.220215 180.065933 2512.399902 183.149033 8288.379883 184.132996 67794.671875 185.14711 26501.230469 195.148972 7454.100098 196.133057 115117.257812 197.129333 7020.680176 198.076187 10969.019531 207.112793 2910.800049 207.675339 23871.740234 208.17659 1986.079956 211.18013 6314.149902 213.157974 2111.899902 214.144028 11980.5 215.138916 7536.390137 220.664017 2393.310059 223.179504 10251.55957 225.123032 247347.890625 229.190796 31984.960938 241.190659 207422.828125 242.194763 10850.629883 243.133591 302339.5625 243.159256 3517.75 243.187943 6649.819824 253.19101 13921.019531 259.200592 9288.889648 END IONS BEGIN IONS TITLE=CCMSLIB00017390990 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_adipic acid (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)O INCHI=InChI=1S/C8H15NO3/c1-9(2)7(10)5-3-4-6-8(11)12/h3-6H2,1-2H3,(H,11,12) INCHIAUX=UBAFHUGMOCFDQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390990 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390990 SCANS=35204 51.163818 1260.48999 51.940849 904.169983 63.210819 1133.930054 68.050117 5302.350098 69.053467 3502.76001 69.070343 1240.540039 84.081207 1228.930054 87.932083 1354.709961 92.547256 2389.040039 92.552834 4058.790039 96.081337 1553.900024 97.084717 3375.52002 101.98616 1229.47998 102.948723 1306.900024 103.956047 1389.099976 111.055397 9655.870117 112.052277 2013.22998 112.059059 7678.47998 113.96386 3807.51001 114.054733 1735.52002 115.057762 1279.339966 119.950867 3518.290039 123.091179 2435.030029 126.972214 2111.570068 127.050667 1342.630005 129.066071 2030.959961 130.069351 1514.910034 131.950958 1667.25 131.974213 7776.890137 139.050095 3959.060059 139.086105 3470.199951 140.053436 4360.029785 140.09053 9285.160156 140.951599 1922.849976 144.982635 2934.949951 149.961456 8450.429688 151.03656 127102.820312 161.135803 3095.300049 167.081268 9303.679688 167.118866 1470.569946 167.971619 7021.310059 168.085068 31551.330078 168.121231 3811.659912 169.046631 12509.719727 172.97757 5755.339844 185.09201 5410.189941 186.095505 26176.339844 190.987946 2713.070068 191.290619 1240.02002 192.062912 3512.899902 196.057632 2131.149902 196.09436 411826.6875 196.115677 129487.617188 196.131973 3158.439941 196.143692 2578.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390991 PEPMASS=202.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_suberic acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)O INCHI=InChI=1S/C10H19NO3/c1-11(2)9(12)7-5-3-4-6-8-10(13)14/h3-8H2,1-2H3,(H,13,14) INCHIAUX=XRNDOYSVELWDPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390991 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390991 SCANS=35205 55.055 2763.850098 56.050388 100968.28125 56.053089 2115.330078 56.054371 2110.610107 58.055119 1138.209961 69.070534 2060.72998 72.045143 44986.121094 73.051277 1062.910034 74.060791 36238.75 83.049568 1738.920044 83.08609 5960.939941 91.182243 1138.829956 92.549744 4054.939941 93.070358 2355.290039 95.085953 1403.209961 97.065109 2197.610107 100.076241 7380.790039 101.060028 9101.339844 103.815582 1199.790039 105.822693 1494.650024 107.085823 4530.910156 109.065033 2017.310059 111.080688 26150.960938 114.091568 5666.600098 115.086456 1432.569946 116.087273 1662.380005 120.350853 1401.829956 121.064713 1540.51001 121.101288 2046.939941 129.054672 5261.089844 139.075333 64486.039062 139.111282 1284.380005 147.065414 1617.0 149.096161 6192.029785 154.123901 1163.339966 154.180252 1320.189941 156.138275 96460.953125 157.097351 2398.110107 166.122467 1425.23999 167.106659 12198.209961 176.377289 1420.199951 184.133102 221153.0 185.117737 2936.590088 185.15126 1493.310059 194.976196 1267.75 196.487778 1162.25 202.14325 13279.75 END IONS BEGIN IONS TITLE=CCMSLIB00017390992 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylglutaric acid (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)N(C)C INCHI=InChI=1S/C8H15NO3/c1-6(4-5-7(10)11)8(12)9(2)3/h6H,4-5H2,1-3H3,(H,10,11) INCHIAUX=QJMVGDCHVQZJHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390992 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390992 SCANS=35206 51.163818 1260.48999 51.940849 904.169983 63.210819 1133.930054 68.050117 5302.350098 69.053467 3502.76001 69.070343 1240.540039 84.081207 1228.930054 87.932083 1354.709961 92.547256 2389.040039 92.552834 4058.790039 96.081337 1553.900024 97.084717 3375.52002 101.98616 1229.47998 102.948723 1306.900024 103.956047 1389.099976 111.055397 9655.870117 112.052277 2013.22998 112.059059 7678.47998 113.96386 3807.51001 114.054733 1735.52002 115.057762 1279.339966 119.950867 3518.290039 123.091179 2435.030029 126.972214 2111.570068 127.050667 1342.630005 129.066071 2030.959961 130.069351 1514.910034 131.950958 1667.25 131.974213 7776.890137 139.050095 3959.060059 139.086105 3470.199951 140.053436 4360.029785 140.09053 9285.160156 140.951599 1922.849976 144.982635 2934.949951 149.961456 8450.429688 151.03656 127102.820312 161.135803 3095.300049 167.081268 9303.679688 167.118866 1470.569946 167.971619 7021.310059 168.085068 31551.330078 168.121231 3811.659912 169.046631 12509.719727 172.97757 5755.339844 185.09201 5410.189941 186.095505 26176.339844 190.987946 2713.070068 191.290619 1240.02002 192.062912 3512.899902 196.057632 2131.149902 196.09436 411826.6875 196.115677 129487.617188 196.131973 3158.439941 196.143692 2578.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390993 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_2-methylglutaric acid (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(8(11)12)4-5-7(10)9(2)3/h6H,4-5H2,1-3H3,(H,11,12) INCHIAUX=KPXYOOSTHMRYFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390993 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390993 SCANS=35207 51.163818 1260.48999 51.940849 904.169983 63.210819 1133.930054 68.050117 5302.350098 69.053467 3502.76001 69.070343 1240.540039 84.081207 1228.930054 87.932083 1354.709961 92.547256 2389.040039 92.552834 4058.790039 96.081337 1553.900024 97.084717 3375.52002 101.98616 1229.47998 102.948723 1306.900024 103.956047 1389.099976 111.055397 9655.870117 112.052277 2013.22998 112.059059 7678.47998 113.96386 3807.51001 114.054733 1735.52002 115.057762 1279.339966 119.950867 3518.290039 123.091179 2435.030029 126.972214 2111.570068 127.050667 1342.630005 129.066071 2030.959961 130.069351 1514.910034 131.950958 1667.25 131.974213 7776.890137 139.050095 3959.060059 139.086105 3470.199951 140.053436 4360.029785 140.09053 9285.160156 140.951599 1922.849976 144.982635 2934.949951 149.961456 8450.429688 151.03656 127102.820312 161.135803 3095.300049 167.081268 9303.679688 167.118866 1470.569946 167.971619 7021.310059 168.085068 31551.330078 168.121231 3811.659912 169.046631 12509.719727 172.97757 5755.339844 185.09201 5410.189941 186.095505 26176.339844 190.987946 2713.070068 191.290619 1240.02002 192.062912 3512.899902 196.057632 2131.149902 196.09436 411826.6875 196.115677 129487.617188 196.131973 3158.439941 196.143692 2578.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390994 PEPMASS=188.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_pimelic acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-10(2)8(11)6-4-3-5-7-9(12)13/h3-7H2,1-2H3,(H,12,13) INCHIAUX=YPTQQRMIENZHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390994 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390994 SCANS=35208 52.76786 1130.939941 55.055191 1585.72998 57.070759 19483.539062 58.06601 5222.310059 60.081558 5170.589844 66.074677 1393.030029 69.034309 2271.310059 72.045242 7723.589844 82.065842 4381.959961 83.049751 1616.98999 86.060631 20471.949219 92.547501 2147.310059 92.55349 3149.860107 100.076134 203884.828125 101.060112 10527.700195 101.803322 1355.219971 110.060432 6069.540039 111.044083 1888.310059 111.080872 5396.640137 125.096039 2693.399902 128.070709 335450.90625 129.054733 8247.959961 129.102371 48087.679688 129.112076 2338.149902 142.12265 313271.9375 146.059998 1411.150024 153.091049 4812.97998 169.09761 2374.330078 170.117416 518536.1875 188.128021 22507.900391 188.142349 871.73999 188.175949 2705.679932 END IONS BEGIN IONS TITLE=CCMSLIB00017390995 PEPMASS=188.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_pimelic acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-10(2)8(11)6-4-3-5-7-9(12)13/h3-7H2,1-2H3,(H,12,13) INCHIAUX=YPTQQRMIENZHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390995 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390995 SCANS=35209 55.05513 3435.459961 69.034439 1495.439941 72.04113 2974.5 72.045151 60665.449219 72.197197 1448.359985 73.06543 5905.22998 83.049896 2990.719971 83.086319 2804.310059 88.112747 1203.23999 88.70153 1367.930054 92.550072 3324.580078 93.07045 2625.23999 100.039848 4133.620117 100.076149 4268.029785 102.477524 1331.810059 107.085487 2339.939941 111.080658 15012.709961 115.075653 30962.839844 122.961922 4722.689941 125.096169 13806.410156 128.070862 19114.929688 128.107086 304823.15625 128.564194 1194.420044 129.102295 54247.121094 135.080338 1356.359985 142.050812 2047.550049 142.122711 12606.549805 143.053192 5707.109863 143.070312 34622.589844 146.059891 4271.27002 153.091034 11353.009766 156.101868 378397.3125 161.08139 1570.569946 164.983246 17515.279297 170.11734 30729.009766 171.101288 5709.209961 184.435043 1347.949951 187.999802 2048.139893 188.127838 18775.0 188.175354 2873.949951 END IONS BEGIN IONS TITLE=CCMSLIB00017390996 PEPMASS=230.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_sebacic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C12H23NO3/c1-13(2)11(14)9-7-5-3-4-6-8-10-12(15)16/h3-10H2,1-2H3,(H,15,16) INCHIAUX=QOAFDIOUYGRNNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390996 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390996 SCANS=35210 65.603539 1061.680054 67.054939 1400.310059 69.07058 2416.659912 72.045097 6230.75 79.054749 2465.870117 81.070503 2718.909912 82.065933 1382.0 92.548607 1284.400024 93.070358 5593.580078 95.086197 1206.859985 111.080681 1544.400024 114.091583 3363.76001 115.086723 1624.75 117.784843 1351.400024 121.101334 8840.290039 124.344238 1192.030029 129.102432 2338.820068 135.116974 2673.840088 138.127625 38576.070312 139.112518 1115.48999 142.123535 1099.25 142.752655 1200.800049 160.110519 1124.869995 166.123032 2340.600098 175.456406 1398.630005 177.090927 1425.280029 177.127136 1442.660034 184.116974 2526.290039 184.133179 49863.769531 184.168167 5759.990234 195.137604 2097.939941 212.148483 2055.22998 212.16423 108928.617188 213.185654 1935.589966 225.113953 1534.290039 230.139801 1543.869995 END IONS BEGIN IONS TITLE=CCMSLIB00017390997 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_3-methylglutaric acid (known isomers: 3; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)N(C)C INCHI=InChI=1S/C8H15NO3/c1-6(5-8(11)12)4-7(10)9(2)3/h6H,4-5H2,1-3H3,(H,11,12) INCHIAUX=VICPYJHQZBYFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390997 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390997 SCANS=35211 51.163818 1260.48999 51.940849 904.169983 63.210819 1133.930054 68.050117 5302.350098 69.053467 3502.76001 69.070343 1240.540039 84.081207 1228.930054 87.932083 1354.709961 92.547256 2389.040039 92.552834 4058.790039 96.081337 1553.900024 97.084717 3375.52002 101.98616 1229.47998 102.948723 1306.900024 103.956047 1389.099976 111.055397 9655.870117 112.052277 2013.22998 112.059059 7678.47998 113.96386 3807.51001 114.054733 1735.52002 115.057762 1279.339966 119.950867 3518.290039 123.091179 2435.030029 126.972214 2111.570068 127.050667 1342.630005 129.066071 2030.959961 130.069351 1514.910034 131.950958 1667.25 131.974213 7776.890137 139.050095 3959.060059 139.086105 3470.199951 140.053436 4360.029785 140.09053 9285.160156 140.951599 1922.849976 144.982635 2934.949951 149.961456 8450.429688 151.03656 127102.820312 161.135803 3095.300049 167.081268 9303.679688 167.118866 1470.569946 167.971619 7021.310059 168.085068 31551.330078 168.121231 3811.659912 169.046631 12509.719727 172.97757 5755.339844 185.09201 5410.189941 186.095505 26176.339844 190.987946 2713.070068 191.290619 1240.02002 192.062912 3512.899902 196.057632 2131.149902 196.09436 411826.6875 196.115677 129487.617188 196.131973 3158.439941 196.143692 2578.469971 END IONS BEGIN IONS TITLE=CCMSLIB00017390998 PEPMASS=272.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_mesaconic acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C15H29NO3/c1-16(2)14(17)12-10-8-6-4-3-5-7-9-11-13-15(18)19/h3-13H2,1-2H3,(H,18,19) INCHIAUX=WUHSPSQKOFPGJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390998 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390998 SCANS=35212 51.969559 1227.76001 55.05521 1279.530029 64.183647 1397.790039 69.070518 1430.880005 71.086243 1862.680054 72.044983 4740.279785 79.055061 1259.689941 80.514458 1327.609985 81.07029 3698.679932 82.096802 1207.079956 83.086288 1953.47998 87.077904 1275.030029 92.552406 2926.26001 93.070038 1721.290039 95.085953 4061.679932 96.081017 2921.399902 97.101372 2063.419922 99.061081 1178.560059 107.085777 3627.439941 109.101791 1408.680054 110.096687 3335.159912 114.090858 1481.810059 121.101624 1414.449951 124.112007 4625.950195 128.261383 1242.880005 129.1026 6719.040039 138.127747 5031.839844 144.007812 1149.949951 156.138306 6038.879883 163.147903 5117.509766 173.132477 1418.280029 180.174576 41390.140625 200.202927 1925.640015 201.196457 2369.919922 208.16954 2853.409912 226.179794 42623.378906 226.214584 2679.800049 254.21106 85002.726562 256.718109 1569.910034 END IONS BEGIN IONS TITLE=CCMSLIB00017390999 PEPMASS=272.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_mesaconic acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C15H29NO3/c1-16(2)14(17)12-10-8-6-4-3-5-7-9-11-13-15(18)19/h3-13H2,1-2H3,(H,18,19) INCHIAUX=WUHSPSQKOFPGJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017390999 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017390999 SCANS=35213 51.288792 1251.680054 53.180099 1058.73999 55.882561 1038.48999 60.239349 907.559998 62.276218 1120.369995 65.406578 1142.699951 72.045174 18105.919922 79.767693 1154.780029 80.720978 1406.680054 83.086082 1961.22998 92.55249 2694.709961 95.085892 2576.070068 100.076073 5016.310059 107.085938 1613.839966 109.101448 1744.709961 114.091454 4818.910156 116.438393 1274.23999 121.302597 1352.619995 128.107162 3906.169922 129.102036 5116.77002 142.122726 1992.719971 156.138153 6992.75 200.096802 1306.390015 201.197662 2819.540039 206.065567 1295.650024 226.216171 28590.609375 237.185944 1508.709961 241.082886 1590.819946 254.211166 121615.578125 254.246124 16975.400391 272.223694 4424.77002 272.258331 6019.819824 285.556335 1437.089966 END IONS BEGIN IONS TITLE=CCMSLIB00017391000 PEPMASS=258.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_dodecanedioic acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C14H27NO3/c1-15(2)13(16)11-9-7-5-3-4-6-8-10-12-14(17)18/h3-12H2,1-2H3,(H,17,18) INCHIAUX=QGFJTHMYBFLASI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391000 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391000 SCANS=35214 70.943748 1029.859985 72.045029 3782.889893 79.054764 2618.189941 86.096878 2256.689941 88.112747 19273.390625 89.109459 1211.130005 92.550491 2967.719971 105.325249 1373.390015 107.086014 4284.279785 114.091667 2354.530029 124.11216 3666.350098 125.096107 5264.310059 135.080582 2095.610107 135.117096 1782.219971 153.090988 5239.399902 166.158325 3178.550049 170.11673 1430.900024 170.154175 2829.25 198.149597 3105.25 212.164246 1358.72998 212.200745 12551.099609 223.169601 2245.98999 240.176437 1154.719971 240.195404 65835.296875 258.205383 10834.139648 END IONS BEGIN IONS TITLE=CCMSLIB00017391001 PEPMASS=258.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_dodecanedioic acid (known isomers: 0; isobaric peaks: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C14H27NO3/c1-15(2)13(16)11-9-7-5-3-4-6-8-10-12-14(17)18/h3-12H2,1-2H3,(H,17,18) INCHIAUX=QGFJTHMYBFLASI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391001 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391001 SCANS=35215 54.873428 1041.890015 69.070763 1186.199951 71.237099 1194.699951 72.045174 16427.619141 80.859482 1361.859985 83.086037 1872.27002 92.550713 3041.02002 93.070396 2045.910034 93.671043 1393.790039 111.080688 1645.170044 114.091537 3853.77002 128.107239 1709.579956 129.1017 1457.680054 135.116608 1697.140015 142.122757 2870.100098 149.132263 2303.52002 185.06987 1275.800049 212.200729 20433.310547 223.168274 1807.069946 240.195496 96809.59375 241.215591 1796.75 256.658112 1240.619995 258.206512 1747.079956 END IONS BEGIN IONS TITLE=CCMSLIB00017391002 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C11H21NO3/c1-12(2)10(13)8-6-4-3-5-7-9-11(14)15/h3-9H2,1-2H3,(H,14,15) INCHIAUX=NKBXLKFAYIFXBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391002 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391002 SCANS=35216 57.070862 3264.620117 57.081669 1026.75 69.034554 1672.560059 72.045151 19515.980469 82.065964 5803.669922 86.097137 1843.069946 88.112717 17401.609375 92.551933 2756.590088 97.162697 1397.410034 100.076134 16084.30957 101.060188 3671.350098 107.085701 1885.689941 110.060333 16864.550781 114.091568 1885.170044 128.070755 13717.040039 128.107086 142158.546875 129.054886 3317.47998 129.10231 17233.410156 145.13327 9796.509766 151.93956 1423.709961 152.639084 1437.77002 156.101852 200879.921875 163.11145 1858.75 165.563141 1585.560059 170.153793 143006.71875 171.111435 1466.810059 181.122177 5633.399902 198.111099 1972.089966 198.148727 406566.8125 198.185959 1875.689941 212.149734 1369.410034 216.142868 1313.329956 216.158829 56171.441406 END IONS BEGIN IONS TITLE=CCMSLIB00017391003 PEPMASS=216.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_azelic acid (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C11H21NO3/c1-12(2)10(13)8-6-4-3-5-7-9-11(14)15/h3-9H2,1-2H3,(H,14,15) INCHIAUX=NKBXLKFAYIFXBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391003 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391003 SCANS=35217 55.019081 3793.120117 55.055099 15215.349609 57.034439 3807.320068 57.07085 4889.009766 67.054947 2200.73999 72.045174 379915.46875 72.078018 1612.689941 72.08181 3413.75 79.05497 10631.360352 81.070503 3082.169922 82.065742 35873.621094 82.07032 2823.949951 82.944633 1563.709961 83.049744 30092.070312 83.086166 6512.919922 84.081543 4867.25 85.065437 11251.610352 86.096832 3286.120117 88.076759 2216.01001 88.112694 149567.890625 89.698509 1647.280029 90.05558 1906.670044 92.550339 8752.969727 93.070679 6322.609863 97.101669 9740.290039 100.07621 32101.259766 101.060318 9052.290039 107.08596 52464.660156 107.093147 2700.649902 110.060448 40322.011719 110.096764 20780.109375 111.044418 25708.429688 112.11245 3631.27002 114.091667 80594.617188 114.099731 2482.070068 117.069977 2373.360107 125.096313 49966.179688 125.104897 3603.23999 126.091148 3591.23999 128.070877 21267.410156 128.081345 2399.320068 128.087692 6280.950195 128.107132 941005.6875 129.054733 24748.529297 129.102234 21354.710938 135.080536 44058.011719 138.091553 18544.740234 141.856522 2146.77002 145.13382 13641.669922 147.064651 3554.52002 153.090958 73716.617188 156.101929 316725.0 156.138153 94484.546875 170.115402 5814.109863 170.123672 19440.109375 170.129791 16979.119141 170.1539 2639944.0 170.177505 10974.5 170.184402 18757.189453 170.21875 2881.399902 171.101517 5967.910156 180.138245 17473.269531 181.122116 3450.73999 198.110916 21596.759766 198.148849 3372508.75 198.178497 15478.629883 198.187164 22489.080078 216.159256 527410.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017391004 PEPMASS=244.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C13H25NO3/c1-14(2)12(15)10-8-6-4-3-5-7-9-11-13(16)17/h3-11H2,1-2H3,(H,16,17) INCHIAUX=KJTWARLARLAEQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391004 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391004 SCANS=35218 55.055119 3089.199951 67.054947 2967.580078 69.033836 1475.180054 69.07061 14511.419922 71.050003 1317.390015 72.045143 133579.390625 79.054741 2521.050049 81.070343 3016.169922 83.085999 5036.089844 85.065369 2217.580078 92.551613 3120.080078 93.070374 8713.150391 95.0858 4262.47998 97.065071 5759.640137 100.076073 5695.060059 107.08577 7185.22998 109.101379 3230.129883 111.081047 2495.72998 111.116737 5037.580078 114.084358 2583.219971 114.091637 33814.199219 116.107437 1644.099976 121.101112 4752.299805 128.10704 31050.070312 129.102356 3176.919922 135.116714 22402.859375 142.122543 19052.759766 145.101212 2460.209961 153.127106 5311.459961 156.138199 3371.100098 156.1745 2784.870117 163.111603 6152.189941 167.10611 1861.27002 169.08548 2103.419922 181.122147 2452.540039 198.185074 180715.8125 200.179291 1588.079956 208.169418 12849.25 209.152359 1403.800049 210.393661 1373.869995 217.142838 1995.089966 226.134155 5365.180176 226.179855 849943.375 226.215652 4530.25 226.226166 4670.490234 240.789108 1623.829956 244.190369 31120.789062 END IONS BEGIN IONS TITLE=CCMSLIB00017391005 PEPMASS=244.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C13H25NO3/c1-14(2)12(15)10-8-6-4-3-5-7-9-11-13(16)17/h3-11H2,1-2H3,(H,16,17) INCHIAUX=KJTWARLARLAEQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391005 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391005 SCANS=35219 52.067211 940.820007 55.055149 1536.390015 67.054962 1304.52002 69.070473 3036.030029 69.162727 1085.060059 72.045219 8039.120117 73.10144 1372.449951 79.054962 1129.430054 79.284843 1165.0 81.070183 1732.680054 84.169479 1211.880005 86.348396 1455.109985 92.548927 2151.5 93.070663 3989.600098 95.085876 1891.609985 96.081398 3159.050049 107.085854 3905.219971 110.096497 1416.839966 114.091743 1714.939941 121.101707 1973.410034 129.102173 1703.859985 133.10112 1279.810059 135.116959 7635.47998 150.429977 1350.150024 152.14325 48391.738281 152.155594 2344.5 153.126846 1245.170044 163.11116 1698.130005 167.30983 1385.98999 169.085602 1642.319946 180.13797 1850.630005 198.148682 50383.660156 198.185257 4855.790039 209.153 1594.329956 211.073654 1235.180054 226.17981 104015.320312 244.188126 1792.369995 END IONS BEGIN IONS TITLE=CCMSLIB00017391006 PEPMASS=244.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Acetyl-L-Carnitine_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C13H25NO3/c1-14(2)12(15)10-8-6-4-3-5-7-9-11-13(16)17/h3-11H2,1-2H3,(H,16,17) INCHIAUX=KJTWARLARLAEQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391006 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391006 SCANS=35220 51.720551 1005.359985 55.055012 3292.48999 57.070621 2327.889893 57.174351 949.25 59.3974 1008.849976 59.60849 1196.369995 61.000622 1236.939941 67.055023 1945.310059 69.070587 5783.319824 71.08593 2617.040039 71.465218 1148.550049 72.045326 1806.76001 76.858841 1140.569946 79.054916 1639.680054 80.49366 1212.969971 81.07048 9535.280273 83.08609 10672.889648 89.535683 1372.089966 92.550613 2403.22998 93.070236 5451.080078 95.085907 9975.889648 97.065193 3107.909912 97.101311 6083.919922 99.080681 1143.97998 100.075897 1790.050049 105.070282 1262.23999 107.085716 7427.049805 109.10144 3887.389893 110.096413 2141.060059 110.922394 1261.77002 111.080612 3670.949951 114.091438 2433.959961 121.101242 7447.189941 123.080467 1766.150024 124.112137 2916.580078 125.096123 1877.76001 131.086014 1538.199951 135.116562 1503.680054 138.127594 2085.870117 139.111618 2034.569946 143.607178 1227.72998 147.116486 1774.140015 149.80014 1303.25 163.14801 17182.580078 169.086044 1869.540039 173.132385 5322.240234 180.174332 26472.849609 181.158966 6515.439941 190.158401 2498.350098 191.142654 2153.23999 197.050293 1289.25 198.184692 7102.950195 208.169067 3294.73999 209.1185 1673.819946 209.153076 2852.699951 224.074554 1411.099976 226.17981 121561.421875 227.126938 1649.689941 227.164124 3033.600098 245.174637 2658.590088 END IONS BEGIN IONS TITLE=CCMSLIB00017391007 PEPMASS=204.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391007 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391007 SCANS=35221 51.03009 182417.140625 57.034401 585618.125 58.06628 363337.53125 59.073952 195183.421875 59.55098 81701.632812 60.07848 233253.9375 60.081631 9401753.0 84.081322 394216.5625 85.009163 146781.90625 85.012367 195334.4375 85.015266 273994.59375 85.018356 961677.25 85.020599 826520.5625 85.029007 129054232.0 85.037598 568143.875 85.039787 790563.5 85.042892 386471.9375 85.051773 209070.96875 89.912361 102702.84375 92.549133 130983.390625 103.039253 167354.765625 107.033157 116555.828125 109.420227 117326.1875 127.105179 126132.90625 129.078278 680545.75 144.089966 206668.8125 144.101822 7894866.5 145.049454 23929444.0 152.915405 99780.710938 199.47496 102407.140625 204.083298 637601.0 204.091583 504970.15625 204.122864 82758952.0 204.15477 399652.46875 204.16246 489276.28125 END IONS BEGIN IONS TITLE=CCMSLIB00017391008 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=5-Hydroxyindole-3-acetic acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H22N2O5/c1-19(2,3)10-13(8-16(21)22)24-17(23)6-11-9-18-15-5-4-12(20)7-14(11)15/h4-5,7,9,13,18H,6,8,10H2,1-3H3,(H-,20,21,22) INCHIAUX=PQTLXDMCNBYCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391008 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391008 SCANS=35222 52.36591 1690.680054 53.0616 1685.76001 57.03434 7248.689941 58.06596 20321.189453 60.078659 3370.469971 60.081619 56650.640625 60.084629 3386.419922 81.954727 1658.650024 84.081421 11890.759766 85.028961 554096.1875 85.039597 2820.669922 85.490669 1924.25 86.096931 14313.44043 87.10025 3383.0 92.550003 8605.469727 101.179878 1985.949951 103.03878 2201.080078 103.123573 1963.380005 111.091614 4703.959961 116.393822 1880.849976 118.065369 4899.120117 124.232063 1907.050049 129.0784 5836.220215 129.094498 2724.5 129.102203 151629.203125 131.955048 2362.850098 144.101791 65596.226562 144.113327 2260.189941 145.047409 2906.070068 146.029358 3834.52002 146.036057 11656.849609 146.059891 1639698.75 146.105499 3407.649902 147.063187 6031.660156 150.055359 2446.580078 154.830261 1768.319946 160.075302 4945.459961 162.054382 4233.040039 163.056702 2558.570068 168.113403 2679.800049 170.059631 3607.709961 170.164856 12684.980469 172.074768 3316.159912 174.054733 10352.129883 175.058197 2661.419922 184.076202 4483.580078 188.034363 2539.300049 189.037994 4123.160156 190.049393 28958.380859 190.062958 2392.310059 191.053177 34428.269531 192.065277 272740.6875 200.070572 4553.649902 201.037643 2859.830078 201.065323 2636.97998 202.068909 5657.439941 204.065338 29567.630859 205.068771 48475.140625 207.112656 40894.449219 218.080704 4202.930176 225.171249 4047.320068 230.081116 5584.930176 233.062317 2511.120117 246.095474 3768.459961 248.0923 2987.179932 257.069305 4496.910156 258.096252 3847.5 271.08551 9807.719727 275.080414 4414.080078 276.08609 171378.515625 289.119446 9065.269531 290.120758 81607.101562 290.152557 2874.719971 306.340607 2070.929932 313.143921 2231.310059 317.090759 6200.850098 335.094879 7260.77002 335.107971 4151.430176 335.159027 711102.125 335.267242 3126.75 356.078247 2236.810059 END IONS BEGIN IONS TITLE=CCMSLIB00017391009 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391009 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391009 SCANS=35223 52.791828 3304.879883 54.895569 3086.290039 57.034431 53726.570312 58.06636 61978.46875 59.071442 7628.390137 59.07423 17691.830078 60.081661 1036379.375 60.084141 12730.639648 61.029171 4665.450195 64.509529 4142.060059 73.936577 4078.050049 74.603279 4476.419922 83.060783 5161.069824 84.960373 43335.949219 85.029007 920952.3125 92.549248 8680.129883 102.091782 999917.4375 102.097069 15963.849609 102.970306 5687.310059 103.039383 3133061.5 103.053619 20790.519531 111.091797 8088.740234 114.31881 4017.23999 121.049751 18611.75 133.766861 5468.669922 143.99736 5834.720215 148.115692 9209.209961 154.133759 13848.75 162.058243 12773.730469 162.06842 12488.610352 162.075714 29214.980469 162.084015 71031.273438 162.089676 43673.730469 162.112396 12584083.0 162.122955 239181.390625 162.133682 86096.40625 162.140564 102743.296875 162.148422 33074.871094 162.157196 17597.980469 162.163284 8172.339844 170.164597 16478.300781 END IONS BEGIN IONS TITLE=CCMSLIB00017391010 PEPMASS=308.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=p-Coumaric acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/c1ccc(O)cc1 INCHI=InChI=1S/C16H21NO5/c1-17(2,3)11-14(10-15(19)20)22-16(21)9-6-12-4-7-13(18)8-5-12/h4-9,14H,10-11H2,1-3H3,(H-,18,19,20,21) INCHIAUX=VLYSPNQOEUHYCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391010 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391010 SCANS=35224 50.848381 54609.710938 54.290401 53306.320312 57.034119 69729.039062 60.081261 244552.453125 64.473389 57049.558594 69.38636 57480.839844 84.711731 57664.25 85.028671 987322.9375 87.334297 68420.953125 91.05426 102659.070312 96.088028 64795.050781 97.904259 73652.257812 102.091408 177066.390625 103.054413 63287.808594 103.796768 65619.679688 119.049507 129726.90625 127.800453 76239.820312 147.044266 1003465.5 159.887558 59652.121094 165.055298 257762.453125 177.055069 154133.859375 178.058533 74586.8125 183.332062 65626.523438 205.129532 64591.300781 210.878799 64132.148438 249.075241 1313770.125 249.096786 228580.984375 308.148987 1290938.0 322.800385 80715.921875 END IONS BEGIN IONS TITLE=CCMSLIB00017391011 PEPMASS=552.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Cholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-WFOMVLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391011 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391011 SCANS=35225 52.359249 8583.209961 55.054981 11442.950195 57.034321 12578.349609 58.065979 11386.040039 60.078869 10806.30957 60.081619 181595.59375 61.372978 44636.699219 61.376461 316035.75 65.174652 8597.129883 66.01825 9359.519531 67.054848 32851.898438 79.054893 46842.828125 81.070488 101949.171875 83.086166 31757.289062 85.028976 970188.1875 85.032837 18131.980469 85.065628 11315.280273 91.054672 54543.988281 92.546867 23349.699219 92.553307 55967.519531 93.070396 135957.734375 95.086037 144808.875 100.17453 8645.870117 101.05983 61166.578125 103.039429 43264.980469 105.070213 222683.96875 107.085823 225093.75 109.06514 15002.160156 109.101257 85133.039062 117.070091 41377.179688 119.085678 268702.34375 121.101257 121129.117188 123.080307 29569.859375 123.116951 23422.320312 126.971542 10733.290039 129.06958 30191.759766 129.07814 13879.879883 131.085526 150385.65625 133.101089 188508.0625 135.116699 92513.851562 135.170059 9672.0 137.095932 11052.900391 138.094513 25368.980469 143.085617 105956.3125 144.091934 17284.900391 144.101883 182775.890625 145.101059 293395.25 147.116684 206622.40625 149.096252 14965.830078 149.132324 47659.761719 155.085434 29156.660156 157.049484 207372.921875 157.100998 146337.359375 158.109406 13028.150391 159.103271 19228.300781 159.116669 374008.25 161.13208 162310.046875 163.111816 16228.580078 163.147797 14713.160156 169.101212 52407.949219 170.108551 16605.710938 171.116608 131402.40625 172.124451 12300.519531 173.131912 111302.53125 175.111435 22465.410156 175.14743 44889.519531 177.127457 12732.110352 181.101227 22372.099609 183.11647 73623.867188 185.080582 12107.230469 185.132263 157785.25 186.140671 13450.469727 187.111526 21760.550781 187.147598 75037.117188 189.127472 23145.310547 189.163651 34307.71875 195.117004 26415.240234 197.132919 61155.21875 198.139557 17639.650391 199.147903 254664.46875 199.165146 18361.619141 201.163239 58763.269531 203.143112 19151.759766 209.132385 84047.1875 211.09584 11150.610352 211.147903 142069.375 212.155334 18816.539062 213.129974 9936.820312 213.163483 252973.265625 215.17868 59282.488281 221.132019 13668.629883 223.147995 42346.320312 225.163528 65006.140625 227.142639 36395.320312 227.179062 111154.296875 229.158798 28858.300781 231.172363 11280.320312 231.675201 10350.330078 235.149719 12667.129883 237.164505 54547.691406 239.178635 147454.359375 241.158325 22135.880859 241.194656 44850.710938 243.174469 13415.599609 245.152878 29499.009766 249.162949 14978.410156 250.497437 11559.44043 251.179825 18645.820312 253.194885 26287.730469 254.202713 87763.953125 255.210495 29734.880859 255.689804 10432.799805 259.170929 15497.599609 263.179718 26470.449219 277.143799 23040.279297 277.194794 28336.890625 293.227509 34175.628906 295.241516 27586.300781 303.16098 11807.669922 305.172943 19051.320312 319.241577 149850.40625 329.174835 53320.519531 331.18866 65529.691406 333.206329 12842.780273 337.252655 73967.351562 343.19046 27452.580078 345.204773 57834.800781 355.191559 12706.070312 355.262024 99653.140625 357.205139 38795.128906 371.218964 11137.19043 383.222656 19291.199219 385.235443 16393.679688 397.236023 25754.410156 439.283813 844538.8125 457.295807 37149.839844 552.056824 13532.209961 552.213806 42765.03125 552.388855 5916028.5 552.524719 25288.980469 552.566284 40903.121094 553.1828 10881.94043 END IONS BEGIN IONS TITLE=CCMSLIB00017391012 PEPMASS=552.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Cholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-WFOMVLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391012 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391012 SCANS=35226 52.444 1499.98999 54.120201 1584.560059 56.436489 1649.660034 60.081501 5109.879883 61.376492 6769.430176 81.070396 2712.820068 85.029053 24467.169922 91.054657 2351.47998 92.549973 3185.110107 95.085777 3063.929932 105.070358 6281.629883 107.085701 4285.049805 109.101501 1889.859985 119.085716 6485.009766 131.085861 2514.280029 133.101624 2832.889893 143.085831 3300.649902 144.101562 3049.310059 145.101273 7400.490234 147.11647 2911.090088 157.049988 2778.290039 157.100998 4488.22998 159.116959 7359.370117 161.132111 3475.389893 171.116669 4826.589844 185.132874 2897.01001 199.148346 6194.02002 211.148956 2018.920044 213.163315 5687.310059 239.179199 4677.419922 254.205017 2251.060059 266.110718 1972.630005 319.243347 3348.48999 345.207581 2283.27002 397.232635 3009.76001 439.282471 18397.689453 457.29541 3117.77002 552.388916 135709.859375 END IONS BEGIN IONS TITLE=CCMSLIB00017391013 PEPMASS=552.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Cholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-WFOMVLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391013 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391013 SCANS=35227 50.680889 1638.23999 57.581009 2134.219971 60.081631 50825.109375 60.465771 1979.920044 61.373009 4280.129883 61.376369 35365.011719 67.054871 3407.919922 68.900528 1796.030029 72.947617 1946.420044 78.241631 2254.830078 80.455437 2006.76001 81.070297 5733.290039 85.028992 29121.589844 92.55024 16011.639648 93.070267 4488.330078 95.085838 7032.009766 101.059914 3368.02002 102.091682 34324.589844 103.039337 117540.382812 103.044312 2077.929932 103.046242 4176.97998 105.07016 10937.320312 107.085747 9757.879883 109.101608 4064.209961 109.786743 1907.170044 117.070213 3341.919922 119.085564 11928.389648 121.101173 6390.720215 123.080322 2784.800049 124.209351 2670.570068 129.692017 2324.73999 131.085419 9574.459961 133.100998 8403.860352 135.116684 5833.939941 138.094543 2741.25 143.085739 5116.370117 145.100937 17111.300781 147.116501 16610.490234 157.101151 12333.299805 159.116806 17877.210938 161.132385 9096.669922 162.112289 795690.625 162.139847 3879.139893 164.974106 2101.219971 171.116547 6396.700195 173.132309 4483.049805 175.147995 3158.110107 183.117004 4362.339844 185.132477 11808.950195 187.147232 2899.97998 197.133423 2822.280029 199.148056 15830.5 201.163376 2910.310059 209.132553 3196.070068 211.148193 5294.029785 213.163422 10145.860352 215.180298 2414.389893 227.143112 4542.390137 227.179199 5182.950195 239.17952 12857.219727 245.154129 7125.839844 247.169449 3506.159912 254.20253 8862.330078 255.209534 4297.370117 259.167999 3614.330078 261.185211 3046.800049 273.18396 3424.98999 287.202972 2481.439941 319.242126 4241.970215 337.254425 2675.310059 340.557922 2402.159912 355.262329 59308.730469 450.403534 2260.889893 463.993591 2158.330078 552.212341 5052.629883 552.388794 621926.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017391014 PEPMASS=574.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Cholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-WFOMVLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391014 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391014 SCANS=35228 51.769951 1836.51001 57.221039 1398.25 62.672821 1670.410034 74.373749 1964.910034 88.153282 1853.930054 90.348999 2205.530029 92.547523 2298.469971 92.55233 3261.699951 101.704826 2322.840088 137.05928 2697.469971 161.599121 1865.420044 227.146317 1854.130005 244.642593 2027.560059 295.626923 1933.890015 320.243164 4382.379883 338.253662 9495.849609 356.264801 2939.73999 392.443329 2064.600098 404.142944 1878.719971 414.733459 2059.300049 431.276184 6639.140137 431.658844 2290.889893 438.226532 9055.290039 502.32019 4023.379883 515.297852 34855.25 520.332764 6353.839844 574.27832 8891.610352 END IONS BEGIN IONS TITLE=CCMSLIB00017391015 PEPMASS=574.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Cholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO7/c1-18(7-10-28(38)39-21(15-27(36)37)17-32(4,5)6)22-8-9-23-29-24(16-26(35)31(22,23)3)30(2)12-11-20(33)13-19(30)14-25(29)34/h18-26,29,33-35H,7-17H2,1-6H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,29+,30+,31-/m1/s1 INCHIAUX=CJABKMRPOPIRSX-WFOMVLHTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391015 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391015 SCANS=35229 57.255081 5010.069824 58.27589 1825.849976 61.903111 1951.369995 70.461197 1680.640015 77.177391 1831.469971 92.552834 2683.659912 100.959053 2148.379883 107.010773 1833.060059 109.120872 1828.380005 134.535507 1884.609985 205.933868 2332.919922 313.465179 2254.429932 338.257782 2052.600098 374.621246 2080.75 400.50827 1923.800049 413.265961 2072.090088 431.275665 11726.830078 471.307495 4471.370117 515.298096 84796.210938 583.316772 2479.870117 END IONS BEGIN IONS TITLE=CCMSLIB00017391016 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391016 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391016 SCANS=35230 50.841049 5985.75 54.399151 6443.640137 54.845631 6721.47998 55.672321 6357.02002 57.03437 121845.421875 58.066391 102036.789062 59.074139 41474.03125 60.081638 1903716.375 61.02943 14192.839844 82.075333 7577.299805 84.960419 47392.019531 85.029007 1687390.875 85.039703 11775.860352 92.553192 22275.419922 93.852982 7682.740234 102.091751 1798613.875 102.970741 13732.589844 103.02494 42409.421875 103.039368 5876119.0 103.053574 40281.0 103.057503 16710.839844 121.049797 35402.019531 161.114929 12253.969727 162.059753 27191.070312 162.083984 141901.40625 162.089813 96478.117188 162.112396 24473484.0 162.122925 375957.40625 162.134064 162489.5625 162.14064 168611.0625 162.148651 79373.921875 162.156586 28687.509766 162.172363 24936.869141 163.118759 17373.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017391017 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391017 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391017 SCANS=35231 50.233139 2635.5 54.398869 3391.73999 57.034351 43881.871094 58.066349 37916.960938 59.074089 20475.529297 60.081612 781563.75 60.087952 4257.410156 66.159081 3812.409912 70.065987 3443.959961 84.64991 3162.169922 84.960243 33976.140625 85.028961 688894.875 86.096893 4953.879883 91.385582 2932.600098 92.548378 6951.709961 92.553513 4572.180176 102.091682 719529.125 102.970413 8403.419922 103.039299 2286830.5 103.053619 16872.179688 111.091881 8508.629883 116.972054 5983.459961 120.980988 4168.609863 121.049492 12020.339844 126.102562 3701.889893 134.161407 3457.939941 137.237808 3185.060059 142.134247 5338.970215 143.117752 7438.910156 143.996979 5282.029785 144.064697 4251.830078 154.133682 27642.570312 162.00885 3637.090088 162.052551 10117.839844 162.067703 11321.360352 162.083984 54675.859375 162.089706 39180.710938 162.112289 9226325.0 162.122833 156399.796875 162.133896 59407.039062 162.140579 64018.859375 162.148529 31224.060547 162.156311 10622.490234 162.16452 10696.05957 168.149216 6599.259766 170.164688 23438.189453 171.16748 6484.509766 END IONS BEGIN IONS TITLE=CCMSLIB00017391018 PEPMASS=621.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="3, 7b-dimethylglycoursodeoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 5)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)[N+](C)(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H61N2O7/c1-22(9-12-30(40)37(7,8)21-32(43)44-25(19-31(41)42)20-36(4,5)6)26-10-11-27-33-28(14-16-35(26,27)3)34(2)15-13-24(38)17-23(34)18-29(33)39/h22-29,33,38-39H,9-21H2,1-8H3/q+1/t22-,23+,24+,25?,26-,27+,28+,29+,33+,34+,35-/m1/s1 INCHIAUX=LKUCYBOVZGIXGU-SJKBTUNNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391018 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391018 SCANS=35232 57.034248 2956.820068 58.065941 45517.050781 59.073792 4630.700195 59.247471 2448.629883 60.081612 129767.34375 60.718781 3020.790039 67.054848 3337.820068 69.049461 73305.890625 69.070671 3450.449951 74.629448 2837.340088 79.054329 3727.27002 81.070381 11833.780273 83.085716 3657.879883 83.943108 2787.540039 84.081093 6374.25 85.028923 88091.796875 85.639633 3101.030029 86.096977 27765.380859 89.451767 2853.379883 91.054558 6053.919922 92.549873 31211.390625 93.070084 10516.05957 95.085793 13896.679688 102.055183 4244.339844 102.091667 109990.203125 103.039291 349726.59375 103.044998 6790.629883 104.064163 6213.169922 104.070877 82288.507812 105.069962 13280.580078 107.085732 17135.699219 109.028473 5371.290039 109.101257 10399.040039 115.086617 7538.959961 117.070152 5062.870117 119.085571 17633.380859 121.101341 19584.599609 123.080322 3603.320068 123.09185 23207.720703 129.10228 54509.828125 130.105301 8966.900391 131.085541 11884.030273 133.101105 23091.259766 135.116501 13230.419922 140.106323 3200.98999 143.085693 6360.0 145.101151 19660.890625 147.043655 16084.969727 147.116791 28095.509766 149.13237 15830.070312 155.084824 3376.060059 156.149841 15616.129883 157.100754 8809.290039 157.152618 6126.490234 159.116241 21238.580078 161.132339 22058.039062 162.08374 15209.259766 162.112244 2418858.75 162.140472 14228.360352 163.111679 13455.089844 163.148331 4352.169922 168.030731 3415.929932 169.10083 3815.01001 171.117462 6512.830078 172.176453 3364.030029 173.132294 11859.55957 174.160004 6826.060059 175.111359 13752.719727 175.147934 12911.69043 175.161545 3529.429932 177.127014 18342.759766 183.116348 6866.060059 185.132935 9875.969727 186.112259 12684.360352 187.148483 8335.639648 189.127609 8637.790039 189.163986 5384.279785 197.132431 5463.049805 199.14827 10059.700195 201.163574 14378.69043 211.148193 13520.120117 213.163559 9891.129883 215.179504 5630.75 225.164093 6526.819824 227.179977 6514.759766 229.158279 12963.570312 229.195587 4243.350098 239.179565 12494.459961 243.173615 4862.779785 253.19548 3739.070068 257.188812 7223.740234 295.838684 3375.51001 297.259888 4283.129883 306.99939 3457.590088 321.257324 21740.859375 339.268799 26569.140625 394.279694 3479.169922 442.331238 13025.25 467.070526 3483.689941 535.41394 6026.75 536.394226 9259.05957 550.41864 13593.120117 603.440613 3493.169922 621.235352 8559.30957 621.446411 1335472.625 622.444275 3691.419922 END IONS BEGIN IONS TITLE=CCMSLIB00017391019 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Chenodeoxycholic acid_Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-10-28(37)38-22(17-27(35)36)18-32(4,5)6)23-8-9-24-29-25(12-14-31(23,24)3)30(2)13-11-21(33)15-20(30)16-26(29)34/h19-26,29,33-34H,7-18H2,1-6H3/t19-,20+,21-,22?,23-,24+,25+,26-,29+,30+,31-/m1/s1 INCHIAUX=MYIZOALDGXKAOQ-CUQLFCBRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391019 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391019 SCANS=35233 59.59911 3993.879883 76.630524 1609.119995 85.029007 14653.620117 89.872543 1745.609985 92.551163 4218.910156 93.070259 2852.25 95.085991 3275.870117 105.070312 1850.530029 107.085831 3259.22998 108.883583 2070.469971 121.101097 2146.02002 126.399887 1746.839966 133.101059 2650.820068 135.11676 4332.419922 144.102234 2133.629883 147.116455 2839.899902 149.132889 3387.469971 152.310608 2136.929932 155.782104 2080.370117 157.049332 6488.950195 161.132477 4468.209961 164.69754 1809.670044 175.148041 2945.550049 181.57016 1722.689941 223.459076 1776.589966 270.724792 2407.199951 279.158569 2083.389893 293.294769 2033.310059 392.223877 1975.109985 441.299774 3814.26001 536.394165 80382.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017391020 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391020 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391020 SCANS=35234 57.034382 68188.273438 58.063278 13126.950195 58.06641 65675.976562 59.0741 26809.259766 60.081619 1203332.25 69.836433 6081.299805 69.892372 5941.75 70.207153 4860.339844 84.885933 5595.330078 84.96022 26544.599609 85.028976 1112415.125 92.547043 13449.650391 92.553413 28720.279297 97.092613 6360.430176 101.071243 13748.730469 102.091713 1138994.375 103.025139 24884.289062 103.028481 19328.119141 103.03933 3674274.25 103.053497 24303.199219 112.63427 7416.370117 121.049767 23036.699219 145.097107 8070.180176 148.115601 9360.929688 162.051468 14190.44043 162.084152 91462.03125 162.090225 82849.21875 162.11232 16353037.0 162.140961 112376.039062 162.148758 40367.820312 162.165192 16902.560547 END IONS BEGIN IONS TITLE=CCMSLIB00017391021 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391021 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391021 SCANS=35235 56.337688 899.929993 60.081581 9511.719727 70.566116 1318.369995 80.037453 1256.209961 81.045067 1111.109985 85.028893 9180.30957 90.525253 1151.410034 92.553787 1330.689941 102.091759 7464.089844 103.033012 1937.0 103.039368 24631.130859 105.018997 1092.189941 113.523201 1114.339966 117.760773 1267.349976 138.992691 1531.0 162.112366 144365.125 162.126953 4444.52002 END IONS BEGIN IONS TITLE=CCMSLIB00017391023 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_heptanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-20-16(19)12-15(21-14(2)18)13-17(3,4)5/h15H,6-13H2,1-5H3/q+1 INCHIAUX=NAMLDGVSHROGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391023 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391023 SCANS=35237 53.194031 1282.829956 55.727909 1201.930054 57.034271 4129.569824 57.070728 27430.869141 58.065979 13057.129883 60.0788 2389.090088 60.081612 33011.960938 66.78183 1570.22998 68.050369 1497.969971 71.720001 1826.069946 84.081322 5710.970215 85.015198 2740.449951 85.018372 7103.759766 85.020447 5502.080078 85.028954 988197.3125 85.037498 4767.959961 85.039673 6139.859863 86.097 2283.030029 92.549782 3495.840088 101.682152 1613.349976 103.039436 4499.490234 115.123009 12963.860352 123.092087 6810.549805 129.078384 3369.100098 129.102432 9471.919922 141.065979 2815.0 144.1017 32067.919922 145.025726 3081.169922 145.049377 465560.03125 149.150299 1702.849976 167.080841 2560.709961 183.076584 2776.550049 183.113632 1999.290039 186.159027 1686.839966 193.096497 1713.400024 195.112885 16494.839844 198.122879 1590.680054 204.102646 3113.23999 204.108505 2398.639893 204.122803 150655.671875 211.107315 6604.399902 220.562332 1714.540039 229.073013 3837.899902 241.118591 12582.5 242.211441 9678.080078 257.112518 2562.320068 261.153168 1848.449951 280.712402 1588.949951 284.160309 10893.099609 302.175201 7438.459961 302.231964 450595.59375 302.719238 4354.430176 END IONS BEGIN IONS TITLE=CCMSLIB00017391024 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_heptanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-20-16(19)12-15(21-14(2)18)13-17(3,4)5/h15H,6-13H2,1-5H3/q+1 INCHIAUX=NAMLDGVSHROGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391024 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391024 SCANS=35238 50.86517 9009.820312 57.034328 31054.269531 57.070751 372044.9375 59.82679 12872.639648 60.08168 61409.710938 73.793068 13341.830078 76.334877 11591.129883 84.081192 33487.328125 85.028976 5039932.0 85.042702 14529.230469 92.548553 19444.109375 92.553307 16740.599609 99.64856 11984.620117 129.07869 19135.119141 138.0065 12095.5 142.555618 11460.299805 144.101852 47815.609375 145.049423 1860070.0 183.137939 166092.71875 221.735428 10801.540039 241.118225 18199.359375 242.210785 123635.328125 243.159348 147854.734375 260.115082 16095.139648 302.232025 2899628.75 END IONS BEGIN IONS TITLE=CCMSLIB00017391025 PEPMASS=344.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-decanol (known isomers: 0; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H38NO4/c1-7-8-9-10-11-12-13-16(2)23-19(22)14-18(24-17(3)21)15-20(4,5)6/h16,18H,7-15H2,1-6H3/q+1 INCHIAUX=REEDYDTWMMHPBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391025 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391025 SCANS=35239 57.034248 4078.530029 57.070721 18070.449219 60.078812 2655.139893 60.081619 33769.441406 71.08625 10565.450195 77.586113 1672.459961 81.07048 1747.410034 84.081223 2866.47998 85.028954 939533.0 85.039581 8103.459961 85.101784 13317.459961 86.692329 1661.380005 91.054703 68443.273438 92.551903 6705.839844 96.658234 1592.209961 98.984573 2565.110107 103.039101 2067.939941 103.054604 5350.52002 129.078842 2799.27002 129.102829 2296.139893 131.049057 12277.5 131.057816 2174.590088 135.117325 2181.97998 144.101776 30152.429688 145.049393 372198.5625 181.100723 3186.340088 185.31987 2140.620117 204.102753 2017.0 204.122803 141092.921875 209.095642 39481.648438 255.101425 4576.439941 273.185547 2479.060059 284.257538 8160.649902 291.194122 4064.139893 344.278931 452848.09375 END IONS BEGIN IONS TITLE=CCMSLIB00017391026 PEPMASS=372.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-dodecanol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C21H42NO4/c1-6-7-8-9-10-11-12-13-14-15-16-25-21(24)17-20(26-19(2)23)18-22(3,4)5/h20H,6-18H2,1-5H3/q+1 INCHIAUX=FHAUJVQEDFVWJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391026 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391026 SCANS=35240 54.846031 26067.519531 57.06823 54632.738281 57.070759 654687.875 60.08147 120972.09375 71.086227 385953.5 74.890053 28995.650391 81.309441 33995.621094 84.0812 93005.242188 85.018608 53059.089844 85.028969 9522668.0 85.10173 220890.796875 92.547897 112696.4375 92.553947 78005.242188 99.116692 41076.460938 124.544731 40043.269531 129.649597 35425.929688 144.102173 71361.078125 145.039902 54903.328125 145.049408 3103097.5 253.216705 68364.953125 290.991028 34093.019531 303.389008 34673.730469 312.28891 341598.8125 313.237854 76659.203125 372.310242 5897352.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391027 PEPMASS=320.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCCCCC(O)CO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-8-6-5-7-13(19)11-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=IRHATWGPJPMDQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391027 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391027 SCANS=35241 53.254059 1183.25 54.034382 1149.050049 58.065891 1788.280029 60.198391 1357.290039 66.260246 1353.280029 68.050163 1364.630005 71.621246 1160.329956 79.262787 1181.400024 81.04528 2523.959961 84.081383 4346.939941 90.976982 1728.880005 92.549103 2732.449951 123.091461 1771.709961 125.107513 2150.699951 129.823563 1383.699951 152.069672 1738.219971 164.666214 1472.280029 167.081329 7638.140137 170.525848 1524.680054 185.091614 3363.969971 195.112762 44530.800781 197.128143 2310.139893 240.170227 57125.03125 261.137939 1541.25 320.172211 8979.790039 341.91037 1398.680054 END IONS BEGIN IONS TITLE=CCMSLIB00017391028 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-decen-1-ol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h12-13,18H,6-11,14-16H2,1-5H3/q+1 INCHIAUX=BKVCCKARQBIIBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391028 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391028 SCANS=35242 53.039581 2952.090088 55.05238 3870.689941 55.055111 112140.601562 57.034191 1948.780029 57.070671 17664.199219 58.065941 8217.849609 59.21806 1593.77002 60.081612 28948.980469 60.3241 1646.469971 61.725971 1811.569946 67.054962 3058.590088 69.070633 81572.460938 71.086197 5902.509766 81.07058 4394.569824 83.086121 227147.546875 84.081619 4604.890137 85.028961 537150.0 92.547401 3692.23999 92.553383 5933.189941 95.085999 3137.02002 97.050873 2319.139893 97.101593 113463.492188 98.152809 2112.330078 109.43531 2306.649902 117.014679 1939.599976 123.949463 1944.540039 129.078339 5245.379883 129.102509 10906.089844 139.147507 4096.100098 144.101639 30242.509766 145.049408 156574.078125 195.112976 15888.769531 198.221954 12587.69043 204.122803 57527.101562 204.142197 2673.51001 208.641861 2251.459961 211.108139 2822.870117 226.155563 7289.129883 226.216446 3919.879883 282.242279 15796.240234 289.949921 2102.899902 305.180206 2094.320068 342.263306 524127.40625 345.261841 2035.079956 END IONS BEGIN IONS TITLE=CCMSLIB00017391029 PEPMASS=342.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_4-decen-1-ol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H36NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-11,18H,6-9,12-16H2,1-5H3/q+1 INCHIAUX=ODFXLYYNBOVBFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391029 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391029 SCANS=35243 53.039581 2952.090088 55.05238 3870.689941 55.055111 112140.601562 57.034191 1948.780029 57.070671 17664.199219 58.065941 8217.849609 59.21806 1593.77002 60.081612 28948.980469 60.3241 1646.469971 61.725971 1811.569946 67.054962 3058.590088 69.070633 81572.460938 71.086197 5902.509766 81.07058 4394.569824 83.086121 227147.546875 84.081619 4604.890137 85.028961 537150.0 92.547401 3692.23999 92.553383 5933.189941 95.085999 3137.02002 97.050873 2319.139893 97.101593 113463.492188 98.152809 2112.330078 109.43531 2306.649902 117.014679 1939.599976 123.949463 1944.540039 129.078339 5245.379883 129.102509 10906.089844 139.147507 4096.100098 144.101639 30242.509766 145.049408 156574.078125 195.112976 15888.769531 198.221954 12587.69043 204.122803 57527.101562 204.142197 2673.51001 208.641861 2251.459961 211.108139 2822.870117 226.155563 7289.129883 226.216446 3919.879883 282.242279 15796.240234 289.949921 2102.899902 305.180206 2094.320068 342.263306 524127.40625 345.261841 2035.079956 END IONS BEGIN IONS TITLE=CCMSLIB00017391030 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-butanol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(C)C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H28NO4/c1-10(2)11(3)18-14(17)8-13(19-12(4)16)9-15(5,6)7/h10-11,13H,8-9H2,1-7H3/q+1 INCHIAUX=YNHJECMYHASNND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391030 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391030 SCANS=35244 54.110722 4753.790039 57.034439 31266.419922 58.06604 23615.679688 60.081638 55091.050781 63.715118 5197.290039 64.925323 5493.879883 67.654137 6723.990234 71.086189 65764.203125 78.448441 5887.819824 84.081367 43002.890625 85.018272 43165.460938 85.020576 26271.189453 85.028976 5881435.0 85.037537 36006.941406 85.039581 44286.558594 85.042732 13711.650391 85.051941 9583.75 91.054703 188216.875 92.551628 15901.959961 96.081352 9305.959961 98.096947 12847.269531 103.039352 11197.040039 112.076271 8950.639648 126.091301 70773.25 129.078232 12147.55957 129.102371 23209.240234 130.064972 10337.230469 132.186005 6977.419922 141.065872 19468.869141 144.101974 57000.859375 145.025848 10292.230469 145.049408 1780768.875 151.531677 6439.0 152.547562 6767.790039 155.096222 5303.100098 155.106476 445572.875 158.080902 7926.209961 167.084976 22780.279297 169.09697 84692.976562 169.133804 13135.179688 174.272507 5766.450195 183.076675 10591.370117 185.092514 12887.269531 193.096405 8237.360352 195.080917 17878.140625 204.123077 16815.609375 211.107391 18568.369141 213.123077 32260.779297 214.179825 164337.421875 215.059296 7044.189941 215.127533 235871.828125 216.56102 5478.509766 229.073639 23722.210938 229.134766 10224.669922 229.154755 14661.129883 245.139664 7816.859863 251.681259 7396.299805 256.164612 39185.089844 274.122589 47883.761719 274.200836 2624053.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391031 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-octanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-7-8-9-10-11-14(2)21-17(20)12-16(22-15(3)19)13-18(4,5)6/h14,16H,7-13H2,1-6H3/q+1 INCHIAUX=UHQITLZDUCHFKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391031 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391031 SCANS=35245 51.360802 1379.949951 56.05022 1750.48999 58.065979 194183.234375 58.068611 3452.98999 59.07378 56169.390625 59.076759 2537.340088 68.050163 2198.669922 72.045082 3383.780029 73.992958 1583.300049 74.060669 4736.470215 74.332733 1580.099976 84.044907 4012.550049 84.081337 11281.740234 86.096642 4038.560059 86.941643 1592.420044 91.054718 2403.389893 92.547684 3802.02002 92.553658 3834.699951 95.085587 1963.599976 101.051849 1777.640015 102.091492 4295.419922 103.054451 1712.800049 111.055443 3815.899902 112.075783 1553.359985 119.085701 2076.639893 119.437218 1975.569946 123.091949 10701.879883 129.102264 19485.300781 135.358887 1927.849976 139.05014 2960.560059 139.086472 4001.459961 141.065506 5306.919922 142.133789 9897.910156 144.071701 2714.060059 144.0784 6919.439941 144.101791 1010873.9375 144.120224 6116.700195 144.125244 6848.620117 154.049728 7014.410156 155.081131 3040.02002 163.142365 2030.050049 167.081375 18016.339844 169.097061 19895.169922 169.686859 1737.719971 174.126785 5743.720215 177.894012 1875.890015 183.076401 21693.230469 185.092468 9124.610352 191.085236 3515.629883 193.096939 2966.120117 194.153183 5278.669922 195.112656 105423.898438 196.11763 9770.049805 201.086212 3502.77002 211.107758 40733.351562 213.123428 4400.709961 214.119476 5553.589844 223.179749 2882.800049 238.15625 2434.27002 255.133453 25985.419922 256.165192 23153.300781 257.169678 4295.069824 271.102112 2869.439941 271.128784 9643.780273 285.125488 2130.719971 298.176788 38141.460938 316.097382 5902.790039 316.129578 3236.629883 316.172211 3138.52002 316.187836 9776.490234 316.205322 14050.209961 316.247711 867029.8125 316.306915 5403.569824 316.322327 4142.240234 338.263245 1813.119995 END IONS BEGIN IONS TITLE=CCMSLIB00017391032 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-octanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-7-8-9-10-11-14(2)21-17(20)12-16(22-15(3)19)13-18(4,5)6/h14,16H,7-13H2,1-6H3/q+1 INCHIAUX=UHQITLZDUCHFKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391032 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391032 SCANS=35246 50.46143 1597.52002 57.03434 4028.47998 57.070751 12582.599609 58.065971 9964.69043 60.081619 20894.880859 71.086182 13825.55957 84.081413 5443.669922 85.028961 705868.0 85.039627 5391.830078 85.942177 1465.52002 92.551247 7918.47998 93.79541 1687.420044 99.848007 1567.5 103.03933 3124.860107 112.075943 1695.880005 123.091187 1829.089966 129.078033 3104.199951 129.102158 8913.450195 144.081451 1588.26001 144.101776 25296.630859 145.049393 318375.84375 150.444275 1803.339966 154.049164 4026.719971 155.081604 2260.919922 162.119553 1668.790039 167.081161 8029.970215 169.096909 5806.160156 183.076385 5608.990234 185.092346 3026.350098 195.112717 43184.230469 196.116241 5623.529785 201.086594 2046.780029 204.122818 111311.28125 204.142487 2909.530029 211.107376 20825.410156 255.133209 13856.780273 256.164337 10738.620117 256.226562 6515.140137 271.127197 3453.929932 298.175385 18231.970703 316.187408 17165.689453 316.247711 341477.71875 316.597748 1842.130005 END IONS BEGIN IONS TITLE=CCMSLIB00017391033 PEPMASS=320.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OC(CO)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(19)21-14(10-16(2,3)4)9-15(20)22-13(11-18)7-5-6-8-17/h13-14,17-18H,5-11H2,1-4H3/q+1 INCHIAUX=SDNRFXPZWSRSCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391033 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391033 SCANS=35247 53.254059 1183.25 54.034382 1149.050049 58.065891 1788.280029 60.198391 1357.290039 66.260246 1353.280029 68.050163 1364.630005 71.621246 1160.329956 79.262787 1181.400024 81.04528 2523.959961 84.081383 4346.939941 90.976982 1728.880005 92.549103 2732.449951 123.091461 1771.709961 125.107513 2150.699951 129.823563 1383.699951 152.069672 1738.219971 164.666214 1472.280029 167.081329 7638.140137 170.525848 1524.680054 185.091614 3363.969971 195.112762 44530.800781 197.128143 2310.139893 240.170227 57125.03125 261.137939 1541.25 320.172211 8979.790039 341.91037 1398.680054 END IONS BEGIN IONS TITLE=CCMSLIB00017391034 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-octanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-6-7-8-9-10-11-12-21-17(20)13-16(22-15(2)19)14-18(3,4)5/h16H,6-14H2,1-5H3/q+1 INCHIAUX=JLGHNTACPJLSJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391034 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391034 SCANS=35248 51.360802 1379.949951 56.05022 1750.48999 58.065979 194183.234375 58.068611 3452.98999 59.07378 56169.390625 59.076759 2537.340088 68.050163 2198.669922 72.045082 3383.780029 73.992958 1583.300049 74.060669 4736.470215 74.332733 1580.099976 84.044907 4012.550049 84.081337 11281.740234 86.096642 4038.560059 86.941643 1592.420044 91.054718 2403.389893 92.547684 3802.02002 92.553658 3834.699951 95.085587 1963.599976 101.051849 1777.640015 102.091492 4295.419922 103.054451 1712.800049 111.055443 3815.899902 112.075783 1553.359985 119.085701 2076.639893 119.437218 1975.569946 123.091949 10701.879883 129.102264 19485.300781 135.358887 1927.849976 139.05014 2960.560059 139.086472 4001.459961 141.065506 5306.919922 142.133789 9897.910156 144.071701 2714.060059 144.0784 6919.439941 144.101791 1010873.9375 144.120224 6116.700195 144.125244 6848.620117 154.049728 7014.410156 155.081131 3040.02002 163.142365 2030.050049 167.081375 18016.339844 169.097061 19895.169922 169.686859 1737.719971 174.126785 5743.720215 177.894012 1875.890015 183.076401 21693.230469 185.092468 9124.610352 191.085236 3515.629883 193.096939 2966.120117 194.153183 5278.669922 195.112656 105423.898438 196.11763 9770.049805 201.086212 3502.77002 211.107758 40733.351562 213.123428 4400.709961 214.119476 5553.589844 223.179749 2882.800049 238.15625 2434.27002 255.133453 25985.419922 256.165192 23153.300781 257.169678 4295.069824 271.102112 2869.439941 271.128784 9643.780273 285.125488 2130.719971 298.176788 38141.460938 316.097382 5902.790039 316.129578 3236.629883 316.172211 3138.52002 316.187836 9776.490234 316.205322 14050.209961 316.247711 867029.8125 316.306915 5403.569824 316.322327 4142.240234 338.263245 1813.119995 END IONS BEGIN IONS TITLE=CCMSLIB00017391035 PEPMASS=316.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-octanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H34NO4/c1-6-7-8-9-10-11-12-21-17(20)13-16(22-15(2)19)14-18(3,4)5/h16H,6-14H2,1-5H3/q+1 INCHIAUX=JLGHNTACPJLSJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391035 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391035 SCANS=35249 50.46143 1597.52002 57.03434 4028.47998 57.070751 12582.599609 58.065971 9964.69043 60.081619 20894.880859 71.086182 13825.55957 84.081413 5443.669922 85.028961 705868.0 85.039627 5391.830078 85.942177 1465.52002 92.551247 7918.47998 93.79541 1687.420044 99.848007 1567.5 103.03933 3124.860107 112.075943 1695.880005 123.091187 1829.089966 129.078033 3104.199951 129.102158 8913.450195 144.081451 1588.26001 144.101776 25296.630859 145.049393 318375.84375 150.444275 1803.339966 154.049164 4026.719971 155.081604 2260.919922 162.119553 1668.790039 167.081161 8029.970215 169.096909 5806.160156 183.076385 5608.990234 185.092346 3026.350098 195.112717 43184.230469 196.116241 5623.529785 201.086594 2046.780029 204.122818 111311.28125 204.142487 2909.530029 211.107376 20825.410156 255.133209 13856.780273 256.164337 10738.620117 256.226562 6515.140137 271.127197 3453.929932 298.175385 18231.970703 316.187408 17165.689453 316.247711 341477.71875 316.597748 1842.130005 END IONS BEGIN IONS TITLE=CCMSLIB00017391036 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)C(C)C INCHI=InChI=1S/C15H30NO4/c1-8-14(11(2)3)20-15(18)9-13(19-12(4)17)10-16(5,6)7/h11,13-14H,8-10H2,1-7H3/q+1 INCHIAUX=DSGAYLFUAFJPDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391036 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391036 SCANS=35250 57.03434 2680.330078 57.070721 1563.27002 58.066029 1922.359985 58.890511 1230.219971 60.081612 18893.320312 68.5979 1466.430054 70.762367 1586.76001 72.061607 1659.469971 84.045052 1836.569946 84.081863 2165.01001 85.028969 631345.1875 85.039658 4919.910156 85.101883 3697.919922 92.54821 1791.900024 92.552589 1932.380005 100.076286 2074.780029 100.56488 1557.300049 102.010948 6530.810059 103.039383 2346.01001 109.724648 1461.01001 115.086906 3420.429932 123.091614 5626.569824 129.078461 2421.149902 129.102341 6712.189941 132.816086 1595.160034 141.06517 9183.25 142.132751 1670.170044 144.101852 20833.160156 145.049408 319350.5625 148.016068 2311.590088 158.059921 4244.240234 160.143799 3448.399902 168.080307 1701.969971 173.010986 2109.419922 183.076401 16448.529297 191.619263 1795.5 196.907639 1804.02002 201.042313 17073.310547 204.122818 90764.65625 204.14212 2491.110107 225.086884 6645.209961 228.195465 6730.830078 229.073959 6554.799805 229.096985 6508.540039 229.119125 2550.129883 243.052734 10516.879883 260.115997 2114.280029 270.144562 3688.23999 288.110504 1694.040039 288.136108 12736.370117 288.216583 281030.0625 288.249756 11949.419922 END IONS BEGIN IONS TITLE=CCMSLIB00017391037 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)C(C)C INCHI=InChI=1S/C15H30NO4/c1-8-14(11(2)3)20-15(18)9-13(19-12(4)17)10-16(5,6)7/h11,13-14H,8-10H2,1-7H3/q+1 INCHIAUX=DSGAYLFUAFJPDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391037 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391037 SCANS=35251 51.456741 1320.880005 57.034302 2675.280029 57.07069 7923.490234 57.231689 1399.050049 57.550911 1713.079956 58.065979 2484.709961 60.08152 8219.339844 60.867149 1259.630005 84.081383 4775.439941 85.015312 2392.5 85.028969 776043.0 85.039589 6794.52002 85.101768 10536.040039 90.752838 1415.630005 92.54863 5901.209961 93.785103 1419.550049 98.585587 1387.930054 115.08699 3265.580078 121.150841 1483.680054 123.091629 4248.310059 123.160599 1833.47998 129.078339 2764.73999 129.101913 8134.25 131.000336 2117.47998 134.036346 1631.569946 141.065674 9184.80957 144.101746 8508.650391 145.049408 262456.09375 160.144409 3605.810059 167.082718 2250.73999 169.121948 34967.050781 171.157227 2012.599976 172.1595 3765.199951 173.986893 1963.780029 175.027039 1851.569946 183.076096 19339.859375 187.026932 4657.939941 195.091751 2257.290039 201.043442 4364.100098 205.03772 7708.390137 215.013779 2208.810059 215.057632 23432.160156 225.087524 7312.100098 228.195648 20498.320312 229.073196 5200.279785 229.142838 23858.490234 243.008743 3160.199951 243.052612 6049.399902 246.099655 14672.900391 262.452545 1610.099976 265.657806 1544.98999 270.143951 2423.570068 288.216461 371429.75 288.241241 7189.720215 END IONS BEGIN IONS TITLE=CCMSLIB00017391038 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-pentanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CC(C[N+](C)(C)C)OC(C)=O)C(C)C INCHI=InChI=1S/C15H30NO4/c1-8-14(11(2)3)20-15(18)9-13(19-12(4)17)10-16(5,6)7/h11,13-14H,8-10H2,1-7H3/q+1 INCHIAUX=DSGAYLFUAFJPDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391038 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391038 SCANS=35252 51.77372 1093.869995 54.630569 1192.75 56.27354 1305.060059 57.070709 1649.839966 58.065762 3875.5 60.081421 6060.939941 61.535561 1239.369995 69.070427 1405.76001 72.044907 4656.419922 73.25885 1135.359985 78.638527 1223.619995 84.045021 3093.639893 84.081261 5325.689941 85.028954 130360.46875 85.033127 2101.949951 85.034264 3518.689941 85.101753 20702.900391 86.097038 7573.910156 92.550293 3499.090088 96.045029 1475.880005 100.075996 16311.519531 102.010857 5022.180176 115.086884 3420.439941 119.085823 1586.51001 123.08065 2306.810059 123.091743 6152.629883 129.102386 10158.320312 133.064667 15058.599609 133.074585 2341.889893 134.035583 1414.469971 139.014404 2221.929932 141.065689 12606.410156 144.081161 1533.349976 144.101791 8207.580078 145.037796 3259.080078 145.049377 69186.296875 148.015793 2692.780029 160.144547 4389.609863 173.011063 10424.030273 183.076263 23319.400391 193.096954 5476.189941 195.113251 1609.0 201.042206 24080.089844 204.122955 38392.269531 211.107437 1503.130005 219.052994 5585.680176 225.086533 5962.649902 227.102066 3425.629883 228.195816 1727.219971 229.073593 37167.21875 229.096756 2063.379883 243.052475 16033.639648 260.115906 14118.660156 270.144165 3942.76001 287.398834 1410.22998 288.171875 1500.47998 288.216583 92896.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017391039 PEPMASS=274.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_1-pentanol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H28NO4/c1-6-7-8-9-18-14(17)10-13(19-12(2)16)11-15(3,4)5/h13H,6-11H2,1-5H3/q+1 INCHIAUX=PXKZMIPNWASVJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391039 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391039 SCANS=35253 54.110722 4753.790039 57.034439 31266.419922 58.06604 23615.679688 60.081638 55091.050781 63.715118 5197.290039 64.925323 5493.879883 67.654137 6723.990234 71.086189 65764.203125 78.448441 5887.819824 84.081367 43002.890625 85.018272 43165.460938 85.020576 26271.189453 85.028976 5881435.0 85.037537 36006.941406 85.039581 44286.558594 85.042732 13711.650391 85.051941 9583.75 91.054703 188216.875 92.551628 15901.959961 96.081352 9305.959961 98.096947 12847.269531 103.039352 11197.040039 112.076271 8950.639648 126.091301 70773.25 129.078232 12147.55957 129.102371 23209.240234 130.064972 10337.230469 132.186005 6977.419922 141.065872 19468.869141 144.101974 57000.859375 145.025848 10292.230469 145.049408 1780768.875 151.531677 6439.0 152.547562 6767.790039 155.096222 5303.100098 155.106476 445572.875 158.080902 7926.209961 167.084976 22780.279297 169.09697 84692.976562 169.133804 13135.179688 174.272507 5766.450195 183.076675 10591.370117 185.092514 12887.269531 193.096405 8237.360352 195.080917 17878.140625 204.123077 16815.609375 211.107391 18568.369141 213.123077 32260.779297 214.179825 164337.421875 215.059296 7044.189941 215.127533 235871.828125 216.56102 5478.509766 229.073639 23722.210938 229.134766 10224.669922 229.154755 14661.129883 245.139664 7816.859863 251.681259 7396.299805 256.164612 39185.089844 274.122589 47883.761719 274.200836 2624053.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391040 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-ethylphenol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C17H26NO4/c1-6-14-9-7-8-10-16(14)22-17(20)11-15(21-13(2)19)12-18(3,4)5/h7-10,15H,6,11-12H2,1-5H3/q+1 INCHIAUX=OPBPOSGISKJZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391040 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391040 SCANS=35254 58.06588 3022.040039 60.081421 7630.319824 69.034019 1713.400024 75.003403 1588.099976 77.039352 2409.050049 79.054787 23042.210938 84.081306 7862.209961 85.028793 3826.449951 86.096779 3591.179932 91.054558 7009.649902 92.551292 3017.77002 93.070259 2696.51001 95.049469 6815.680176 100.07576 1948.51001 103.054588 23155.580078 104.007729 12967.980469 105.045448 3212.409912 105.070183 194765.6875 105.075737 2166.340088 105.077797 2171.169922 107.04924 1904.540039 112.075996 1966.660034 117.069893 6048.899902 119.049309 8245.879883 121.064873 27331.070312 123.091553 13362.519531 124.095413 7887.850098 128.061768 1774.300049 129.102142 10228.230469 131.085464 1727.5 132.05719 3009.429932 133.064758 46191.230469 133.101044 13841.080078 135.044128 3067.699951 136.075531 3020.47998 136.099747 1716.300049 140.118729 1821.199951 142.133759 4629.390137 143.085358 4457.410156 146.072662 3185.469971 147.080231 15317.660156 150.012787 5888.470215 152.081787 12369.719727 153.065826 1751.910034 153.089523 4326.779785 159.079803 1782.47998 160.051727 12375.719727 161.059616 28012.900391 161.095718 36727.191406 164.070633 3159.5 166.097687 1727.599976 167.081284 3069.919922 179.10582 2103.709961 180.112808 4255.959961 181.120499 2827.639893 182.128571 14464.400391 189.055084 6436.129883 189.090775 1051948.125 189.126251 6845.759766 194.129669 2569.75 195.111816 3218.040039 203.039093 37862.460938 208.144287 16384.080078 222.196808 1939.390015 231.070786 2185.320068 235.106705 6489.0 245.049332 20631.660156 247.084869 3206.780029 248.163681 22780.259766 249.077499 1732.02002 249.08757 1760.469971 249.11145 13251.780273 263.137756 7334.22998 266.149414 3100.73999 277.119476 2510.98999 280.237152 2917.360107 290.107422 2324.389893 308.156708 3788.939941 308.185303 218115.96875 308.232849 73142.8125 END IONS BEGIN IONS TITLE=CCMSLIB00017391041 PEPMASS=330.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391041 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391041 SCANS=35255 57.03434 50294.5 57.070721 86748.539062 58.06596 1686894.5 58.071949 9247.650391 58.450642 5378.799805 59.07378 287642.28125 59.07682 8417.349609 59.080681 6146.580078 60.081532 48117.089844 69.07058 28355.570312 69.857964 6362.180176 71.086227 128670.53125 75.044724 174881.296875 75.602539 5405.680176 82.564293 14681.450195 84.081497 21893.890625 85.02359 7303.580078 85.024658 3532.780029 85.028923 215237.0 85.03421 6742.069824 92.547943 15244.139648 92.553711 14864.589844 103.58567 6681.089844 105.033623 9379.80957 111.116913 29331.820312 126.638184 6283.799805 129.078445 7076.879883 144.10173 999732.1875 151.629105 6889.419922 167.229767 5597.330078 178.649643 6398.669922 187.169098 46493.320312 228.657471 6334.919922 257.386993 7732.919922 286.237701 8220.200195 330.180878 46796.488281 330.196808 23093.699219 330.263123 7109048.5 330.327698 57931.171875 330.344421 58258.628906 330.367401 19224.859375 334.650818 7924.810059 354.059967 6676.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017391042 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391042 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391042 SCANS=35256 56.050308 29796.830078 58.065979 6554400.0 59.07148 40472.941406 59.073792 1326253.125 82.092781 34963.199219 82.564583 60489.128906 92.551064 73070.09375 108.161926 30798.550781 132.064484 32705.570312 138.904282 33602.980469 144.101776 13794028.0 222.319458 33139.269531 330.134705 51952.050781 330.180878 184060.765625 330.263245 30338540.0 330.327698 242117.734375 330.34436 248311.515625 END IONS BEGIN IONS TITLE=CCMSLIB00017391043 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-8-9-10-11-12-15(2)22-18(21)13-17(23-16(3)20)14-19(4,5)6/h15,17H,7-14H2,1-6H3/q+1 INCHIAUX=JXTWUWWXMAHUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391043 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391043 SCANS=35257 57.034538 1884.540039 57.070671 4108.72998 60.081589 25894.099609 71.086197 4313.870117 85.028961 477375.75 85.101883 3304.199951 92.549629 4652.319824 105.034081 3909.590088 118.711311 1649.089966 121.485573 1418.599976 123.09211 1849.73999 129.078445 2587.780029 129.102264 2512.290039 144.1017 19798.710938 144.752426 1759.410034 145.049408 197562.734375 146.757767 1518.400024 153.127472 5177.029785 155.57843 1581.349976 172.116592 1601.359985 176.613312 1521.25 179.093292 7671.470215 179.712341 1469.599976 204.122864 144294.0 214.117218 1901.589966 221.060257 2001.589966 270.242889 1648.390015 330.263336 199011.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017391044 PEPMASS=330.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391044 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391044 SCANS=35258 57.03434 50294.5 57.070721 86748.539062 58.06596 1686894.5 58.071949 9247.650391 58.450642 5378.799805 59.07378 287642.28125 59.07682 8417.349609 59.080681 6146.580078 60.081532 48117.089844 69.07058 28355.570312 69.857964 6362.180176 71.086227 128670.53125 75.044724 174881.296875 75.602539 5405.680176 82.564293 14681.450195 84.081497 21893.890625 85.02359 7303.580078 85.024658 3532.780029 85.028923 215237.0 85.03421 6742.069824 92.547943 15244.139648 92.553711 14864.589844 103.58567 6681.089844 105.033623 9379.80957 111.116913 29331.820312 126.638184 6283.799805 129.078445 7076.879883 144.10173 999732.1875 151.629105 6889.419922 167.229767 5597.330078 178.649643 6398.669922 187.169098 46493.320312 228.657471 6334.919922 257.386993 7732.919922 286.237701 8220.200195 330.180878 46796.488281 330.196808 23093.699219 330.263123 7109048.5 330.327698 57931.171875 330.344421 58258.628906 330.367401 19224.859375 334.650818 7924.810059 354.059967 6676.540039 END IONS BEGIN IONS TITLE=CCMSLIB00017391045 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391045 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391045 SCANS=35259 56.050308 29796.830078 58.065979 6554400.0 59.07148 40472.941406 59.073792 1326253.125 82.092781 34963.199219 82.564583 60489.128906 92.551064 73070.09375 108.161926 30798.550781 132.064484 32705.570312 138.904282 33602.980469 144.101776 13794028.0 222.319458 33139.269531 330.134705 51952.050781 330.180878 184060.765625 330.263245 30338540.0 330.327698 242117.734375 330.34436 248311.515625 END IONS BEGIN IONS TITLE=CCMSLIB00017391046 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_5-nonanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C18H36NO4/c1-7-9-11-16(12-10-8-2)23-18(21)13-17(22-15(3)20)14-19(4,5)6/h16-17H,7-14H2,1-6H3/q+1 INCHIAUX=OKILHALSOHIPCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391046 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391046 SCANS=35260 57.034538 1884.540039 57.070671 4108.72998 60.081589 25894.099609 71.086197 4313.870117 85.028961 477375.75 85.101883 3304.199951 92.549629 4652.319824 105.034081 3909.590088 118.711311 1649.089966 121.485573 1418.599976 123.09211 1849.73999 129.078445 2587.780029 129.102264 2512.290039 144.1017 19798.710938 144.752426 1759.410034 145.049408 197562.734375 146.757767 1518.400024 153.127472 5177.029785 155.57843 1581.349976 172.116592 1601.359985 176.613312 1521.25 179.093292 7671.470215 179.712341 1469.599976 204.122864 144294.0 214.117218 1901.589966 221.060257 2001.589966 270.242889 1648.390015 330.263336 199011.390625 END IONS BEGIN IONS TITLE=CCMSLIB00017391047 PEPMASS=320.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC(O)CCCCO)C[N+](C)(C)C INCHI=InChI=1S/C15H30NO6/c1-12(18)22-14(10-16(2,3)4)9-15(20)21-11-13(19)7-5-6-8-17/h13-14,17,19H,5-11H2,1-4H3/q+1 INCHIAUX=APJYTWTYWGCAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391047 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391047 SCANS=35261 53.254059 1183.25 54.034382 1149.050049 58.065891 1788.280029 60.198391 1357.290039 66.260246 1353.280029 68.050163 1364.630005 71.621246 1160.329956 79.262787 1181.400024 81.04528 2523.959961 84.081383 4346.939941 90.976982 1728.880005 92.549103 2732.449951 123.091461 1771.709961 125.107513 2150.699951 129.823563 1383.699951 152.069672 1738.219971 164.666214 1472.280029 167.081329 7638.140137 170.525848 1524.680054 185.091614 3363.969971 195.112762 44530.800781 197.128143 2310.139893 240.170227 57125.03125 261.137939 1541.25 320.172211 8979.790039 341.91037 1398.680054 END IONS BEGIN IONS TITLE=CCMSLIB00017391048 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-heptanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-7-8-9-10-13(2)20-16(19)11-15(21-14(3)18)12-17(4,5)6/h13,15H,7-12H2,1-6H3/q+1 INCHIAUX=MWKXATHUTOKCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391048 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391048 SCANS=35262 53.194031 1282.829956 55.727909 1201.930054 57.034271 4129.569824 57.070728 27430.869141 58.065979 13057.129883 60.0788 2389.090088 60.081612 33011.960938 66.78183 1570.22998 68.050369 1497.969971 71.720001 1826.069946 84.081322 5710.970215 85.015198 2740.449951 85.018372 7103.759766 85.020447 5502.080078 85.028954 988197.3125 85.037498 4767.959961 85.039673 6139.859863 86.097 2283.030029 92.549782 3495.840088 101.682152 1613.349976 103.039436 4499.490234 115.123009 12963.860352 123.092087 6810.549805 129.078384 3369.100098 129.102432 9471.919922 141.065979 2815.0 144.1017 32067.919922 145.025726 3081.169922 145.049377 465560.03125 149.150299 1702.849976 167.080841 2560.709961 183.076584 2776.550049 183.113632 1999.290039 186.159027 1686.839966 193.096497 1713.400024 195.112885 16494.839844 198.122879 1590.680054 204.102646 3113.23999 204.108505 2398.639893 204.122803 150655.671875 211.107315 6604.399902 220.562332 1714.540039 229.073013 3837.899902 241.118591 12582.5 242.211441 9678.080078 257.112518 2562.320068 261.153168 1848.449951 280.712402 1588.949951 284.160309 10893.099609 302.175201 7438.459961 302.231964 450595.59375 302.719238 4354.430176 END IONS BEGIN IONS TITLE=CCMSLIB00017391049 PEPMASS=302.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-heptanol (known isomers: 1; isobaric peaks: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C16H32NO4/c1-7-8-9-10-13(2)20-16(19)11-15(21-14(3)18)12-17(4,5)6/h13,15H,7-12H2,1-6H3/q+1 INCHIAUX=MWKXATHUTOKCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391049 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391049 SCANS=35263 50.86517 9009.820312 57.034328 31054.269531 57.070751 372044.9375 59.82679 12872.639648 60.08168 61409.710938 73.793068 13341.830078 76.334877 11591.129883 84.081192 33487.328125 85.028976 5039932.0 85.042702 14529.230469 92.548553 19444.109375 92.553307 16740.599609 99.64856 11984.620117 129.07869 19135.119141 138.0065 12095.5 142.555618 11460.299805 144.101852 47815.609375 145.049423 1860070.0 183.137939 166092.71875 221.735428 10801.540039 241.118225 18199.359375 242.210785 123635.328125 243.159348 147854.734375 260.115082 16095.139648 302.232025 2899628.75 END IONS BEGIN IONS TITLE=CCMSLIB00017391050 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391050 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391050 SCANS=35264 50.625751 1561.869995 55.054901 2423.030029 58.06596 166175.109375 58.068699 3212.110107 58.070271 3257.48999 59.073769 30622.070312 59.615089 1438.699951 60.64854 1358.709961 62.696571 1549.619995 68.43177 1507.030029 79.120522 1512.170044 85.028763 1978.73999 85.060547 2443.620117 92.551117 6409.049805 95.73214 1704.430054 97.722603 1655.089966 109.914864 1690.890015 121.147408 1431.219971 144.101746 15741.980469 163.208176 1537.349976 178.730713 1436.150024 198.349731 1393.709961 202.10704 142150.390625 202.126541 1418.72998 340.247498 590184.125 340.316559 11104.639648 340.336517 2816.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017391051 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391051 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391051 SCANS=35265 55.055191 3371.379883 58.06596 4434.370117 60.07872 2601.72998 60.081612 27999.669922 65.039261 2948.810059 67.051277 1968.98999 67.054977 96505.546875 67.057617 1607.599976 67.058746 2402.25 69.070602 4021.790039 79.054947 14265.679688 81.070473 88020.78125 81.075348 3232.300049 83.086143 2096.389893 84.08139 3183.209961 84.653488 1379.219971 85.028954 229284.375 86.096916 2798.459961 92.54747 3456.76001 92.553329 3748.77002 93.070503 3835.959961 95.049873 2791.919922 95.085968 107754.65625 97.54409 1550.51001 103.054497 7912.220215 105.070168 318743.5625 106.073517 4543.620117 120.535118 1576.920044 122.096581 14190.900391 123.053787 1623.819946 129.101776 9850.629883 134.957123 9493.679688 137.132355 21277.039062 144.101822 25170.730469 145.049454 64041.050781 145.058289 1370.849976 160.974289 1781.890015 190.946884 13678.80957 199.948227 2254.0 204.122803 248205.625 217.948074 1830.099976 218.920319 3994.830078 218.942017 121822.617188 224.200424 46338.121094 236.952164 9624.200195 269.257904 27051.230469 280.223724 2031.949951 295.168365 2331.51001 295.236084 2493.889893 322.020569 35692.5 340.24762 107798.421875 340.287048 1875.819946 340.318542 3974.699951 359.490662 1918.640015 END IONS BEGIN IONS TITLE=CCMSLIB00017391052 PEPMASS=340.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="acetyl-l-carnitine_2,4-decadien-1-ol (known isomers: 0; isobaric peaks: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C19H34NO4/c1-6-7-8-9-10-11-12-13-14-23-19(22)15-18(24-17(2)21)16-20(3,4)5/h10-13,18H,6-9,14-16H2,1-5H3/q+1 INCHIAUX=UAFPUJLUSZBKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391052 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391052 SCANS=35266 55.054958 1622.040039 58.065899 4740.0 60.081638 18902.869141 62.919159 1398.689941 65.049057 1372.969971 67.055023 55257.808594 67.147598 1367.699951 69.070473 2246.02002 72.979523 1587.780029 79.054779 6334.589844 81.070511 59715.929688 81.075302 2587.22998 83.085747 1983.589966 84.08139 3064.310059 85.028969 134285.703125 85.033188 2422.120117 86.097023 3031.540039 92.54921 4425.490234 92.554291 1412.880005 95.08596 70770.546875 95.09214 2613.939941 98.022339 1530.609985 123.091614 1758.25 129.101944 7523.459961 137.132355 13001.719727 137.409225 1466.069946 144.101868 14191.110352 145.049515 31701.449219 149.132065 1972.329956 174.159515 1543.709961 174.909073 1334.51001 204.102844 3812.52002 204.108459 2741.120117 204.122864 148317.078125 208.556335 1529.699951 222.864365 1624.310059 224.2005 32266.720703 257.707611 1518.780029 261.272491 1690.420044 269.258087 16866.919922 329.970795 1697.709961 340.247986 80517.226562 340.284363 2414.209961 340.31958 9655.879883 353.253326 1675.589966 END IONS BEGIN IONS TITLE=CCMSLIB00017391053 PEPMASS=272.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-methyl-3-buten-2-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CC(C)(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C14H26NO4/c1-8-14(3,4)19-13(17)9-12(18-11(2)16)10-15(5,6)7/h8,12H,1,9-10H2,2-7H3/q+1 INCHIAUX=RPUNFTJAHGAWNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391053 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391053 SCANS=35267 57.034359 31628.470703 58.066231 51024.589844 60.0816 719320.5 60.08408 10727.700195 60.08474 22057.169922 60.150902 18071.539062 69.070602 1171000.375 69.073753 15526.740234 72.045311 22497.910156 73.048721 20926.429688 84.081253 47190.289062 85.018211 58485.078125 85.028954 6731700.0 91.499359 18794.689453 92.5485 47931.25 92.553886 37165.269531 105.034798 20491.070312 114.07476 37624.539062 115.087013 26308.189453 122.368927 23375.939453 123.092194 27465.740234 127.050163 22899.720703 128.144287 27133.820312 129.102295 52519.171875 144.084686 69896.617188 144.10173 575708.3125 145.049393 2286629.75 145.091858 23031.390625 154.134766 19106.550781 158.094391 21385.259766 169.097321 39081.121094 183.076187 21813.109375 183.149597 30096.210938 199.089203 40538.011719 204.122772 6735164.5 211.107056 23655.029297 211.18013 59147.980469 214.118164 44006.121094 216.096436 18827.789062 217.101089 28221.619141 226.117798 51348.550781 227.102905 28884.660156 227.12178 145531.765625 241.098877 31282.720703 256.128662 31934.119141 271.996796 236947.921875 272.185028 2107575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391054 PEPMASS=512.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_behenyl-alcohol (known isomers: 0; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C31H62NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35-31(34)27-30(36-29(2)33)28-32(3,4)5/h30H,6-28H2,1-5H3/q+1 INCHIAUX=KIZPPZJWPMMYIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391054 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391054 SCANS=35268 53.965752 7381.930176 56.01667 8270.150391 56.937641 21313.919922 56.940689 144831.59375 57.034161 15402.700195 57.070728 205222.34375 59.831291 10477.919922 60.0816 45688.539062 63.65773 8382.570312 67.673172 8896.0 70.299309 7940.700195 71.086273 189184.203125 76.62661 8080.140137 76.653976 7987.779785 84.081284 33233.109375 85.01825 27380.029297 85.028961 3777286.25 85.039612 27338.910156 85.101768 144362.5625 86.999359 9027.639648 89.060364 10577.679688 92.550697 47287.46875 92.589867 9086.969727 103.039391 19970.980469 108.069168 8826.44043 113.132446 12011.740234 144.101898 39453.039062 145.039536 15681.780273 145.049377 955960.875 165.163223 10699.450195 204.12265 14974.419922 411.514313 10325.410156 425.774078 10750.290039 452.445557 109900.039062 512.466614 2868785.75 END IONS BEGIN IONS TITLE=CCMSLIB00017391055 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-hexanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H30NO4/c1-7-8-9-12(2)19-15(18)10-14(20-13(3)17)11-16(4,5)6/h12,14H,7-11H2,1-6H3/q+1 INCHIAUX=STZPPPZPQYRSOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391055 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391055 SCANS=35269 57.03434 2680.330078 57.070721 1563.27002 58.066029 1922.359985 58.890511 1230.219971 60.081612 18893.320312 68.5979 1466.430054 70.762367 1586.76001 72.061607 1659.469971 84.045052 1836.569946 84.081863 2165.01001 85.028969 631345.1875 85.039658 4919.910156 85.101883 3697.919922 92.54821 1791.900024 92.552589 1932.380005 100.076286 2074.780029 100.56488 1557.300049 102.010948 6530.810059 103.039383 2346.01001 109.724648 1461.01001 115.086906 3420.429932 123.091614 5626.569824 129.078461 2421.149902 129.102341 6712.189941 132.816086 1595.160034 141.06517 9183.25 142.132751 1670.170044 144.101852 20833.160156 145.049408 319350.5625 148.016068 2311.590088 158.059921 4244.240234 160.143799 3448.399902 168.080307 1701.969971 173.010986 2109.419922 183.076401 16448.529297 191.619263 1795.5 196.907639 1804.02002 201.042313 17073.310547 204.122818 90764.65625 204.14212 2491.110107 225.086884 6645.209961 228.195465 6730.830078 229.073959 6554.799805 229.096985 6508.540039 229.119125 2550.129883 243.052734 10516.879883 260.115997 2114.280029 270.144562 3688.23999 288.110504 1694.040039 288.136108 12736.370117 288.216583 281030.0625 288.249756 11949.419922 END IONS BEGIN IONS TITLE=CCMSLIB00017391056 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-hexanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H30NO4/c1-7-8-9-12(2)19-15(18)10-14(20-13(3)17)11-16(4,5)6/h12,14H,7-11H2,1-6H3/q+1 INCHIAUX=STZPPPZPQYRSOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391056 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391056 SCANS=35270 51.456741 1320.880005 57.034302 2675.280029 57.07069 7923.490234 57.231689 1399.050049 57.550911 1713.079956 58.065979 2484.709961 60.08152 8219.339844 60.867149 1259.630005 84.081383 4775.439941 85.015312 2392.5 85.028969 776043.0 85.039589 6794.52002 85.101768 10536.040039 90.752838 1415.630005 92.54863 5901.209961 93.785103 1419.550049 98.585587 1387.930054 115.08699 3265.580078 121.150841 1483.680054 123.091629 4248.310059 123.160599 1833.47998 129.078339 2764.73999 129.101913 8134.25 131.000336 2117.47998 134.036346 1631.569946 141.065674 9184.80957 144.101746 8508.650391 145.049408 262456.09375 160.144409 3605.810059 167.082718 2250.73999 169.121948 34967.050781 171.157227 2012.599976 172.1595 3765.199951 173.986893 1963.780029 175.027039 1851.569946 183.076096 19339.859375 187.026932 4657.939941 195.091751 2257.290039 201.043442 4364.100098 205.03772 7708.390137 215.013779 2208.810059 215.057632 23432.160156 225.087524 7312.100098 228.195648 20498.320312 229.073196 5200.279785 229.142838 23858.490234 243.008743 3160.199951 243.052612 6049.399902 246.099655 14672.900391 262.452545 1610.099976 265.657806 1544.98999 270.143951 2423.570068 288.216461 371429.75 288.241241 7189.720215 END IONS BEGIN IONS TITLE=CCMSLIB00017391057 PEPMASS=288.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-hexanol (known isomers: 1; isobaric peaks: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C15H30NO4/c1-7-8-9-12(2)19-15(18)10-14(20-13(3)17)11-16(4,5)6/h12,14H,7-11H2,1-6H3/q+1 INCHIAUX=STZPPPZPQYRSOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391057 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391057 SCANS=35271 51.77372 1093.869995 54.630569 1192.75 56.27354 1305.060059 57.070709 1649.839966 58.065762 3875.5 60.081421 6060.939941 61.535561 1239.369995 69.070427 1405.76001 72.044907 4656.419922 73.25885 1135.359985 78.638527 1223.619995 84.045021 3093.639893 84.081261 5325.689941 85.028954 130360.46875 85.033127 2101.949951 85.034264 3518.689941 85.101753 20702.900391 86.097038 7573.910156 92.550293 3499.090088 96.045029 1475.880005 100.075996 16311.519531 102.010857 5022.180176 115.086884 3420.439941 119.085823 1586.51001 123.08065 2306.810059 123.091743 6152.629883 129.102386 10158.320312 133.064667 15058.599609 133.074585 2341.889893 134.035583 1414.469971 139.014404 2221.929932 141.065689 12606.410156 144.081161 1533.349976 144.101791 8207.580078 145.037796 3259.080078 145.049377 69186.296875 148.015793 2692.780029 160.144547 4389.609863 173.011063 10424.030273 183.076263 23319.400391 193.096954 5476.189941 195.113251 1609.0 201.042206 24080.089844 204.122955 38392.269531 211.107437 1503.130005 219.052994 5585.680176 225.086533 5962.649902 227.102066 3425.629883 228.195816 1727.219971 229.073593 37167.21875 229.096756 2063.379883 243.052475 16033.639648 260.115906 14118.660156 270.144165 3942.76001 287.398834 1410.22998 288.171875 1500.47998 288.216583 92896.210938 END IONS BEGIN IONS TITLE=CCMSLIB00017391058 PEPMASS=372.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_2-dodecanol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(C)OC(=O)CC(C[N+](C)(C)C)OC(C)=O INCHI=InChI=1S/C21H42NO4/c1-7-8-9-10-11-12-13-14-15-18(2)25-21(24)16-20(26-19(3)23)17-22(4,5)6/h18,20H,7-17H2,1-6H3/q+1 INCHIAUX=QUEITRLLTJIZSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391058 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391058 SCANS=35272 54.846031 26067.519531 57.06823 54632.738281 57.070759 654687.875 60.08147 120972.09375 71.086227 385953.5 74.890053 28995.650391 81.309441 33995.621094 84.0812 93005.242188 85.018608 53059.089844 85.028969 9522668.0 85.10173 220890.796875 92.547897 112696.4375 92.553947 78005.242188 99.116692 41076.460938 124.544731 40043.269531 129.649597 35425.929688 144.102173 71361.078125 145.039902 54903.328125 145.049408 3103097.5 253.216705 68364.953125 290.991028 34093.019531 303.389008 34673.730469 312.28891 341598.8125 313.237854 76659.203125 372.310242 5897352.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391059 PEPMASS=272.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetyl-l-carnitine_3-methyl-2-butaen-1-ol (known isomers: 1; isobaric peaks: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(CC(=O)OCC=C(C)C)C[N+](C)(C)C INCHI=InChI=1S/C14H26NO4/c1-11(2)7-8-18-14(17)9-13(19-12(3)16)10-15(4,5)6/h7,13H,8-10H2,1-6H3/q+1 INCHIAUX=LOCKNPXILIALDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391059 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391059 SCANS=35273 57.034359 31628.470703 58.066231 51024.589844 60.0816 719320.5 60.08408 10727.700195 60.08474 22057.169922 60.150902 18071.539062 69.070602 1171000.375 69.073753 15526.740234 72.045311 22497.910156 73.048721 20926.429688 84.081253 47190.289062 85.018211 58485.078125 85.028954 6731700.0 91.499359 18794.689453 92.5485 47931.25 92.553886 37165.269531 105.034798 20491.070312 114.07476 37624.539062 115.087013 26308.189453 122.368927 23375.939453 123.092194 27465.740234 127.050163 22899.720703 128.144287 27133.820312 129.102295 52519.171875 144.084686 69896.617188 144.10173 575708.3125 145.049393 2286629.75 145.091858 23031.390625 154.134766 19106.550781 158.094391 21385.259766 169.097321 39081.121094 183.076187 21813.109375 183.149597 30096.210938 199.089203 40538.011719 204.122772 6735164.5 211.107056 23655.029297 211.18013 59147.980469 214.118164 44006.121094 216.096436 18827.789062 217.101089 28221.619141 226.117798 51348.550781 227.102905 28884.660156 227.12178 145531.765625 241.098877 31282.720703 256.128662 31934.119141 271.996796 236947.921875 272.185028 2107575.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391060 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391060 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391060 SCANS=35274 57.034359 14095.44043 58.066299 16328.589844 59.07407 8099.22998 60.0816 275696.5625 84.081291 2106.300049 84.960274 19785.5 85.028961 239258.65625 86.096893 2321.159912 87.092178 5887.819824 87.100166 1680.189941 92.548187 3213.580078 92.554161 2738.360107 101.071243 19917.449219 102.091682 244510.34375 102.970589 7690.109863 103.024887 5997.589844 103.039291 832399.1875 103.053322 5812.069824 111.09166 2395.459961 112.075394 2080.709961 116.971901 3366.02002 117.055092 2180.22998 117.07412 4220.350098 117.979813 3123.699951 120.043549 1467.319946 120.980873 10183.879883 121.049721 9841.0 143.996933 4554.339844 144.101868 3323.409912 144.122299 1529.680054 145.097382 12702.360352 148.115631 2235.72998 154.133957 4178.459961 162.052414 4304.97998 162.067688 4399.620117 162.083588 21019.300781 162.089874 16493.189453 162.112289 3635559.5 162.12291 57363.359375 162.133972 21739.470703 162.140518 23108.130859 162.148804 10125.759766 162.164505 4656.75 168.087784 1534.530029 170.164886 4676.240234 END IONS BEGIN IONS TITLE=CCMSLIB00017391061 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391061 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391061 SCANS=35275 54.02943 875.460022 60.081661 8787.610352 68.248199 1127.959961 71.491013 813.950012 75.303017 976.140015 78.015541 1040.599976 79.069901 1035.050049 85.028992 8446.950195 92.551399 2055.870117 97.141251 1031.880005 102.091812 7607.990234 103.039307 25334.589844 116.266068 1066.969971 116.48954 1151.650024 128.185699 993.409973 162.112335 118111.460938 162.127304 6673.399902 END IONS BEGIN IONS TITLE=CCMSLIB00017391062 PEPMASS=246.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=DL-1-Methylbutyric acid_Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 INCHIAUX=IHCPDBBYTYJYIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391062 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391062 SCANS=35276 56.135288 1318.130005 57.034229 1902.390015 57.070801 8584.019531 58.066071 1763.829956 60.081669 14242.0 84.081718 1327.599976 85.029007 327277.5625 85.039467 1881.0 85.065277 2669.689941 86.096817 2569.090088 88.438332 1256.199951 92.552162 2339.280029 103.075859 2012.079956 103.123787 1701.400024 104.049629 1917.550049 115.429901 1214.089966 120.611748 1301.589966 123.091957 3626.52002 129.102325 22819.970703 130.097244 3150.23999 130.106186 18474.900391 132.080856 2257.669922 144.101761 14152.120117 166.239456 1421.959961 174.160873 2726.77002 175.163101 5183.839844 176.972244 2542.320068 187.096344 102292.726562 187.113571 2060.449951 193.285599 1335.180054 211.132385 1569.310059 246.169769 192295.0 246.194855 4924.22998 246.206268 1633.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017391063 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21-,22?,23+,24-,25+,26+,27+,30+,31-/m1/s1 INCHIAUX=ONBLPXHKFIEOGY-XCGUXAFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391063 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391063 SCANS=35277 50.833351 44737.800781 52.738369 50360.300781 54.459869 46047.351562 55.055092 50225.011719 56.077919 56355.621094 56.43066 50829.058594 58.991619 47846.589844 60.081261 255186.8125 62.91576 55305.050781 79.054512 82106.539062 81.07029 177181.46875 85.02861 1020018.5 91.863167 65200.558594 91.868172 95398.28125 93.070053 140333.296875 94.850342 55598.730469 95.085617 208808.421875 101.059937 56145.660156 105.070396 65943.101562 107.085663 143854.203125 109.101189 135571.765625 121.101334 72804.117188 123.881943 67015.851562 133.101807 111999.359375 134.073212 57589.289062 135.117386 126854.976562 147.11705 114806.453125 149.132492 113798.476562 152.551575 75438.789062 152.798981 62004.089844 159.116898 96593.609375 159.372574 57618.121094 161.132797 148737.03125 206.82518 68088.007812 308.920441 70748.96875 441.299286 76540.898438 510.735046 67500.046875 536.394592 1066274.125 END IONS BEGIN IONS TITLE=CCMSLIB00017391064 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Deoxycholic-acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H53NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-27,33-34H,7-18H2,1-6H3/t19-,20-,21-,22?,23+,24-,25+,26+,27+,30+,31-/m1/s1 INCHIAUX=ONBLPXHKFIEOGY-XCGUXAFOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391064 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391064 SCANS=35278 57.20282 51769.75 60.081242 304976.125 67.054749 135473.0625 79.054604 97562.546875 81.070503 189170.96875 85.028633 1079722.875 85.03315 85530.53125 85.095131 61872.210938 86.222923 58888.039062 86.370453 57997.0 91.054581 68052.921875 93.07061 118348.460938 95.086082 145923.0 101.060226 62468.269531 107.086052 251960.84375 109.10183 88671.546875 119.08625 84509.460938 121.101097 76706.960938 130.243301 60018.03125 133.101685 105903.546875 135.116974 138495.171875 144.102615 81517.1875 147.117065 130154.03125 149.132706 96384.15625 153.5979 57486.960938 159.11734 69733.023438 161.133118 143731.484375 163.14978 67604.460938 175.148163 69404.40625 321.260162 77927.617188 350.409973 72986.101562 441.29953 150103.765625 472.358917 80412.453125 492.239471 69084.773438 536.396423 1013004.375 END IONS BEGIN IONS TITLE=CCMSLIB00017391065 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391065 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391065 SCANS=35279 55.901161 2008.98999 57.03434 29046.5 58.06324 3100.550049 58.066349 27083.919922 59.073631 12114.719727 60.0816 508208.59375 60.083981 8221.30957 61.029171 3022.169922 61.36256 1841.030029 63.001781 2067.850098 75.960403 2568.939941 83.59713 2063.540039 84.960297 42899.03125 85.018402 2962.48999 85.028954 462458.8125 87.781471 2310.77002 92.550377 10764.110352 96.79657 2157.120117 102.09169 484378.875 102.97039 14242.099609 103.016823 3437.590088 103.025017 10374.669922 103.027817 5920.680176 103.039299 1554779.25 103.050598 10920.629883 103.053391 11592.709961 114.956367 4868.779785 116.97216 25286.380859 117.979843 16515.220703 120.980957 8746.099609 121.049721 12572.790039 132.966492 7722.109863 133.973694 4195.450195 143.996857 6246.040039 144.064606 3515.300049 162.006134 2781.280029 162.067566 7820.569824 162.083572 36310.011719 162.112259 6478014.5 162.123276 105738.023438 162.13414 53464.378906 162.139999 51468.820312 162.148758 17746.410156 162.155807 6585.930176 162.164963 7571.060059 END IONS BEGIN IONS TITLE=CCMSLIB00017391066 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391066 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391066 SCANS=35280 60.08157 10825.110352 63.951771 937.900024 85.029083 8359.330078 92.551323 2792.149902 98.493889 1063.089966 102.091721 7769.509766 103.039337 28433.220703 136.64241 1155.900024 138.992752 3806.939941 162.112366 142985.328125 162.126358 6460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017391067 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391067 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391067 SCANS=35281 60.081612 18034.169922 85.028938 15103.629883 90.46714 1002.330017 92.550056 2491.110107 102.09166 16710.960938 103.039291 50296.5 103.166733 878.5 105.434372 1086.699951 139.263672 1099.420044 145.313614 1100.73999 162.112305 232006.03125 162.124405 5079.649902 165.498123 1048.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017391088 PEPMASS=200.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_decanoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 INCHIAUX=HNXNKTMIVROLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391088 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391088 SCANS=35302 50.049351 6227.029785 53.003181 1219.650024 55.055069 2702.530029 55.935421 3915.389893 56.05035 2254.959961 57.03442 2662.899902 57.068409 2462.620117 57.070801 31053.490234 60.330479 1488.859985 67.054916 2823.459961 69.070763 7650.810059 71.049767 3044.870117 71.086304 25487.080078 72.04509 21322.830078 74.060509 4764.990234 74.434303 1584.72998 81.070427 10149.719727 83.086258 2623.679932 85.065331 2521.699951 85.101852 16632.830078 86.096863 1976.410034 87.068787 2637.929932 87.435661 1547.650024 88.076279 16794.619141 90.948021 1832.390015 90.977341 8680.009766 92.548126 5127.810059 92.554367 2826.959961 95.086014 14860.370117 97.207237 1443.280029 100.076279 6143.069824 102.091782 61313.539062 114.091263 4577.799805 116.107277 129300.539062 123.079697 1694.569946 125.960968 4664.359863 128.107407 2990.929932 128.950851 12254.780273 130.12265 58956.160156 135.945831 4112.450195 144.138123 16031.259766 146.961182 20956.740234 153.955933 5606.97998 154.158844 9245.919922 158.15387 11158.639648 158.961288 5077.100098 159.157623 8228.389648 165.090271 1969.189941 169.977386 5026.149902 172.169174 21580.25 176.970871 7306.899902 182.19046 3039.26001 200.161926 18099.929688 200.170776 13962.099609 200.200806 2704776.75 200.231659 15072.55957 200.239426 18636.070312 200.251099 6531.259766 200.272232 3009.189941 211.044159 1594.359985 END IONS BEGIN IONS TITLE=CCMSLIB00017391089 PEPMASS=200.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_decanoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 INCHIAUX=HNXNKTMIVROLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391089 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391089 SCANS=35303 50.04945 5845.390137 57.070808 26391.0 67.054817 2789.929932 69.070572 2617.399902 71.086319 31161.960938 72.04525 27493.5 74.947906 2277.830078 75.141769 2320.0 76.348083 2302.419922 81.070503 3659.419922 83.947449 2222.800049 85.101852 12768.419922 87.068748 4793.490234 88.076103 2733.800049 90.977188 6349.27002 92.547401 4308.580078 92.553452 6845.0 95.08606 10021.820312 100.076134 3434.550049 102.091827 43797.949219 114.091026 2681.629883 116.107246 67829.601562 117.224991 2786.659912 123.080299 2997.879883 128.950867 8085.100098 130.122726 31339.390625 143.852188 2352.51001 144.138184 6189.109863 146.961502 12090.169922 153.955078 3350.879883 159.157318 4609.100098 176.971771 3860.429932 194.964783 2910.149902 200.128616 4790.220215 200.16214 17161.199219 200.170807 13817.419922 200.200851 2848478.25 200.239456 19745.070312 200.249954 5991.629883 END IONS BEGIN IONS TITLE=CCMSLIB00017391090 PEPMASS=308.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_L-Aspartyl-L-Phenylalanine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O4/c1-18(2)13(19)9-11(16)14(20)17-12(15(21)22)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=KTBPXGUFNJEVBE-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391090 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391090 SCANS=35304 58.06583 1412.97998 60.303391 1127.390015 86.096931 1877.47998 91.054893 1471.310059 92.549667 2860.030029 93.35244 1344.290039 103.978683 1483.380005 123.092178 9543.230469 129.102325 13313.69043 134.060471 1655.949951 135.007629 4538.879883 135.044525 2470.76001 136.039017 11501.469727 136.075485 1791.839966 144.10141 1518.130005 152.034454 1605.410034 152.709137 1662.300049 164.033813 6630.350098 164.070343 3389.330078 165.102615 2441.409912 178.013062 1657.959961 178.049393 2080.350098 179.081314 2567.98999 180.065659 4661.740234 192.065781 7283.919922 192.101196 3061.72998 195.076096 1620.589966 199.748672 1418.77002 200.035309 1293.180054 207.076523 8226.230469 215.357407 1441.73999 223.071304 3568.27002 225.086578 8116.569824 235.070862 9993.740234 235.107101 22982.990234 235.305573 1454.02002 237.159744 2021.829956 241.223755 1364.849976 253.081833 2888.139893 263.10257 53365.519531 308.160217 57295.640625 308.188965 1006.890015 END IONS BEGIN IONS TITLE=CCMSLIB00017391092 PEPMASS=172.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_octanoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N(C)C INCHI=InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3 INCHIAUX=VHRUBWHAOUIMDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391092 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391092 SCANS=35306 55.769032 898.359985 57.070599 3765.860107 57.442871 884.140015 79.723633 1075.089966 84.081131 3257.51001 88.076172 1416.920044 88.112373 2246.120117 92.548973 1653.339966 92.553711 1193.560059 93.043777 1031.449951 107.43161 1026.619995 107.950912 1875.400024 111.401947 1127.589966 112.11245 3704.290039 115.021317 1158.180054 125.961166 7152.629883 127.095284 1358.209961 130.00563 1588.030029 130.122772 76850.742188 130.130997 1459.52002 130.966507 4703.450195 148.977005 19539.710938 158.000793 1957.910034 171.99353 1246.369995 172.169525 131575.140625 END IONS BEGIN IONS TITLE=CCMSLIB00017391093 PEPMASS=308.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_L-Aspartyl-L-Phenylalanine (known isomers: 1; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O INCHI=InChI=1S/C15H21N3O4/c1-18(2)15(22)12(8-10-6-4-3-5-7-10)17-14(21)11(16)9-13(19)20/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,21)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=XGKUBZVROYGKIO-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391093 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391093 SCANS=35307 58.06583 1412.97998 60.303391 1127.390015 86.096931 1877.47998 91.054893 1471.310059 92.549667 2860.030029 93.35244 1344.290039 103.978683 1483.380005 123.092178 9543.230469 129.102325 13313.69043 134.060471 1655.949951 135.007629 4538.879883 135.044525 2470.76001 136.039017 11501.469727 136.075485 1791.839966 144.10141 1518.130005 152.034454 1605.410034 152.709137 1662.300049 164.033813 6630.350098 164.070343 3389.330078 165.102615 2441.409912 178.013062 1657.959961 178.049393 2080.350098 179.081314 2567.98999 180.065659 4661.740234 192.065781 7283.919922 192.101196 3061.72998 195.076096 1620.589966 199.748672 1418.77002 200.035309 1293.180054 207.076523 8226.230469 215.357407 1441.73999 223.071304 3568.27002 225.086578 8116.569824 235.070862 9993.740234 235.107101 22982.990234 235.305573 1454.02002 237.159744 2021.829956 241.223755 1364.849976 253.081833 2888.139893 263.10257 53365.519531 308.160217 57295.640625 308.188965 1006.890015 END IONS BEGIN IONS TITLE=CCMSLIB00017391094 PEPMASS=212.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_10-undecenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-12-13(15)14(2)3/h4H,1,5-12H2,2-3H3 INCHIAUX=YESMBQASCRWXDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391094 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391094 SCANS=35308 57.070721 3713.159912 58.06601 8559.019531 67.055031 1624.780029 69.74794 1113.780029 71.086357 8824.230469 79.509003 1146.079956 81.070518 4985.47998 85.101791 7498.029785 86.097023 2283.100098 88.953209 10903.870117 92.551521 4113.180176 95.086067 8059.080078 100.003281 1158.359985 100.112747 1598.619995 106.963219 3324.459961 121.644341 1214.550049 124.973717 4234.459961 137.132462 4277.089844 138.042892 1717.47998 138.692017 1125.160034 147.989807 6821.839844 148.0271 2835.139893 151.109146 1295.380005 155.143005 21519.439453 166.000839 1835.0 206.40361 1265.25 206.647842 1244.849976 212.200806 237136.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391095 PEPMASS=212.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_10-undecenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-12-13(15)14(2)3/h4H,1,5-12H2,2-3H3 INCHIAUX=YESMBQASCRWXDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391095 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391095 SCANS=35309 53.361759 991.97998 54.716541 1055.040039 55.055038 4399.709961 55.15641 989.5 57.070831 5633.649902 60.081711 15306.580078 66.910744 1043.219971 67.054871 2297.72998 68.662407 1188.530029 68.679298 1026.369995 69.070717 21499.779297 71.049538 1353.599976 71.086159 4657.029785 72.045067 1176.790039 72.081177 1366.560059 72.599693 1196.040039 79.054932 1558.420044 80.842278 1153.599976 81.07048 2590.48999 83.04969 1823.27002 83.086159 5575.959961 85.1017 2498.47998 86.055977 1611.089966 86.06073 20957.259766 87.463852 1081.219971 88.953049 4614.439941 89.06002 1573.449951 92.549911 2792.540039 93.07048 6714.669922 95.085983 3395.879883 97.065376 7344.799805 100.076073 7409.569824 106.963249 2271.330078 107.08593 6022.290039 109.101517 3243.429932 111.080833 3447.070068 111.11731 6501.709961 112.004936 1363.75 114.091553 5513.72998 122.696381 1501.329956 124.974213 2085.550049 128.107086 7875.47998 128.143372 3318.590088 135.116959 12717.049805 142.122406 7573.609863 147.989441 3651.840088 152.14325 1304.030029 153.12796 6336.089844 155.497803 1290.430054 156.13797 5999.259766 170.1539 13111.120117 212.200821 97577.25 END IONS BEGIN IONS TITLE=CCMSLIB00017391096 PEPMASS=212.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_10-undecenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C13H25NO/c1-4-5-6-7-8-9-10-11-12-13(15)14(2)3/h4H,1,5-12H2,2-3H3 INCHIAUX=YESMBQASCRWXDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391096 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391096 SCANS=35310 50.062519 3579.120117 53.04948 15799.209961 55.018822 11874.169922 55.055168 170891.515625 56.013969 6929.609863 57.03447 5535.259766 57.070831 36298.789062 64.247688 3918.100098 67.055092 29673.560547 69.070702 289740.625 70.065819 5361.589844 71.049896 13370.410156 71.08654 12673.070312 72.034576 9599.25 72.036926 30491.359375 72.045197 4283024.5 72.051643 13964.110352 72.053612 31891.359375 72.062973 5138.22998 74.783669 4593.080078 79.054993 18834.820312 81.070488 68865.460938 81.502243 4456.419922 83.049843 16012.80957 83.086197 311580.84375 85.06546 12995.480469 85.102043 7859.27002 86.097137 5273.660156 87.068443 31823.699219 88.076271 43975.46875 90.517059 4774.009766 91.054863 4757.850098 92.549187 24335.0 93.07045 69827.1875 95.086121 50898.980469 96.767792 4876.660156 97.065262 78637.242188 97.101707 55449.910156 99.080673 4224.279785 100.07618 208599.359375 100.112617 8858.830078 102.091988 22811.949219 102.097794 4518.149902 107.085899 92928.523438 109.10154 55720.558594 111.080803 66676.007812 114.091682 948213.5625 114.127701 7874.930176 116.107384 22267.380859 121.101501 61341.128906 123.117271 22986.490234 125.096291 22596.300781 125.132629 55690.160156 128.107132 749925.625 128.651031 6142.549805 130.123123 5582.850098 142.122681 591682.8125 149.132538 217704.671875 149.144669 11659.490234 156.138275 345473.53125 167.14299 74396.15625 170.15387 110097.273438 170.190201 64426.121094 194.19014 9520.950195 212.123077 7283.640137 212.147003 13162.30957 212.158875 43156.761719 212.167374 42355.238281 212.200821 6111745.0 212.234467 21226.630859 212.243256 45711.539062 END IONS BEGIN IONS TITLE=CCMSLIB00017391097 PEPMASS=214.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_undecanoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C13H27NO/c1-4-5-6-7-8-9-10-11-12-13(15)14(2)3/h4-12H2,1-3H3 INCHIAUX=SEOYOGWLQZJPFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391097 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391097 SCANS=35311 53.55312 5073.970215 55.055279 1990.880005 55.139271 1100.849976 56.834042 1593.339966 57.068378 1828.359985 57.070808 22882.220703 67.05484 1357.430054 69.07058 2468.469971 71.086288 10337.639648 72.045227 18201.330078 81.070427 2681.219971 83.085922 2552.47998 84.081711 1293.719971 85.101707 8384.849609 87.069008 2488.75 87.607094 1677.77002 88.076378 2053.73999 90.903801 9793.230469 92.547974 1585.040039 92.553017 3537.610107 94.339722 1302.26001 95.086113 7872.359863 100.075996 2892.120117 100.863487 1406.119995 102.091789 29774.960938 107.94915 1499.319946 109.101547 1742.849976 114.091621 3098.23999 116.107384 48517.96875 117.216629 1327.02002 130.123047 18645.5 131.92984 6024.720215 144.138428 5290.100098 149.940536 42884.539062 149.952682 2266.290039 158.154068 1727.140015 167.951797 8563.429688 172.169586 14715.330078 172.956573 9953.299805 187.994537 1716.77002 190.968948 1628.199951 196.075623 1927.089966 199.027176 1538.650024 207.435577 1680.900024 214.136978 2365.590088 214.173386 12049.080078 214.18306 10425.860352 214.216446 2048479.125 214.258987 11593.459961 214.307236 2489.659912 END IONS BEGIN IONS TITLE=CCMSLIB00017391098 PEPMASS=214.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_undecanoic-acid (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C13H27NO/c1-4-5-6-7-8-9-10-11-12-13(15)14(2)3/h4-12H2,1-3H3 INCHIAUX=SEOYOGWLQZJPFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391098 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391098 SCANS=35312 51.739189 1434.449951 53.553341 11595.769531 54.117161 1408.150024 55.055191 15890.839844 56.050301 2504.25 57.034401 2806.72998 57.067982 3202.47998 57.07082 103845.796875 57.073051 1882.959961 57.073738 2462.77002 58.066181 1610.949951 60.045219 3508.219971 62.060909 15336.719727 64.275383 1587.069946 65.816856 1779.140015 66.373177 1486.140015 67.055038 21111.769531 69.070648 18604.919922 70.066017 3635.23999 71.049957 6856.899902 71.086357 21170.369141 72.041161 2782.189941 72.045158 43108.671875 72.048958 2926.719971 74.061012 9334.69043 74.064247 1493.660034 76.296967 1968.97998 81.07061 11647.419922 83.086197 16175.25 84.081444 5479.660156 85.065536 4273.410156 85.101822 12925.5 86.061203 1881.829956 86.097061 2249.379883 87.068901 4275.0 88.076317 28432.839844 88.112709 41564.75 90.903923 2755.590088 92.551262 4194.529785 93.070763 1786.22998 95.086067 24691.589844 97.101761 2555.75 98.096977 4330.180176 100.076736 10543.05957 102.086304 1491.5 102.091827 117077.8125 109.101723 22909.839844 114.091904 12094.099609 116.107323 259138.5 126.127899 85483.25 126.137047 4574.600098 127.111832 6046.330078 128.107407 5697.799805 130.11499 1559.329956 130.122772 112138.71875 130.132462 4604.040039 142.123352 3413.429932 144.138428 50182.949219 149.94104 10621.549805 154.159027 78207.726562 158.154343 8356.639648 167.154968 5246.25 168.175095 14526.169922 172.130112 4546.069824 172.139053 12238.769531 172.169556 1645160.75 172.194275 7771.390137 172.200485 11588.209961 172.956833 3591.830078 174.742844 2478.25 186.186005 21772.869141 196.205643 3745.280029 214.160965 15595.629883 214.174088 30059.710938 214.182907 36833.671875 214.216492 5617183.0 214.250061 24167.320312 214.25975 33451.261719 214.296143 5578.660156 END IONS BEGIN IONS TITLE=CCMSLIB00017391099 PEPMASS=198.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391099 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391099 SCANS=35313 55.055038 1178.680054 57.070671 1654.02002 69.070534 4674.200195 71.086113 1924.400024 72.045212 46720.121094 86.060753 17208.710938 92.551407 3869.97998 111.117157 1464.170044 114.091568 11075.219727 128.107147 8323.240234 133.974777 1247.910034 133.9897 1214.880005 135.116821 2907.560059 142.123062 4492.240234 144.96608 2107.159912 153.12735 1321.439941 156.138306 1754.48999 173.03125 1138.98999 197.957825 1251.900024 198.185226 178592.828125 END IONS BEGIN IONS TITLE=CCMSLIB00017391100 PEPMASS=198.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391100 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391100 SCANS=35314 63.168419 1077.75 66.122192 1275.209961 66.972923 1229.430054 69.07058 3613.709961 71.086288 4028.399902 72.04454 974.190002 72.08152 1204.319946 73.329247 964.840027 76.238274 1076.630005 86.060677 19596.75 91.095886 941.150024 92.549782 2216.540039 96.081047 6157.790039 97.065193 1921.97998 100.075592 1182.640015 103.139389 1244.829956 114.091827 10860.530273 122.829391 1106.459961 126.955597 1538.199951 128.107254 4733.660156 144.966034 3832.189941 153.034607 1905.349976 156.125473 1918.51001 156.138351 36812.148438 198.185257 107031.859375 198.212204 1563.819946 END IONS BEGIN IONS TITLE=CCMSLIB00017391101 PEPMASS=198.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Acetyl-L-Carnitine_9-decenoic-acid (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)N(C)C INCHI=InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3 INCHIAUX=TZTFSSQVWNZQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391101 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391101 SCANS=35315 55.698311 1035.949951 69.070557 4155.27002 71.08625 2676.370117 72.045197 16697.449219 81.070389 1716.219971 92.549187 2452.350098 93.07019 1421.630005 97.065086 1281.709961 100.076347 1266.969971 107.08625 1155.920044 109.101593 1397.170044 113.000763 1263.640015 114.091629 4769.589844 123.965591 1319.060059 128.107086 5085.22998 135.116989 4422.959961 137.769516 1214.02002 142.122711 4186.140137 144.965683 2337.159912 151.960068 2035.630005 153.12796 1624.73999 156.139481 1214.359985 156.966812 1616.719971 188.081619 1156.609985 198.184921 27455.490234 END IONS BEGIN IONS TITLE=CCMSLIB00017391102 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391102 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391102 SCANS=35316 57.03434 20049.830078 58.066311 20843.859375 58.950432 1243.550049 59.073608 9438.099609 60.0816 366556.5 60.569649 1223.099976 70.107063 1433.180054 77.372871 1661.880005 79.44355 1422.369995 84.960251 21888.630859 85.028954 354151.78125 85.219711 1402.319946 86.096832 3585.679932 87.10022 1638.349976 91.481003 1474.709961 92.549339 4615.149902 101.071297 24955.970703 102.09169 352618.65625 102.970459 11216.490234 103.039299 1112156.0 103.05352 7231.169922 104.12664 2433.649902 107.107758 3555.560059 111.091553 3767.560059 114.115059 1675.699951 116.972198 4272.22998 117.979477 1804.079956 120.980652 9251.360352 121.049751 9661.830078 132.966949 1850.319946 134.059784 2558.27002 143.117218 2066.179932 143.996857 6081.009766 145.096832 17153.359375 154.134003 8304.049805 161.121368 1920.969971 162.083847 25118.429688 162.089722 17953.410156 162.112289 4191176.0 162.122604 74500.5 162.133911 28590.970703 162.14035 28390.289062 162.148666 11154.879883 162.164566 4430.97998 168.703857 1801.469971 170.16507 3324.129883 END IONS BEGIN IONS TITLE=CCMSLIB00017391103 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391103 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391103 SCANS=35317 54.980518 1124.709961 57.03421 3497.669922 57.344669 1022.340027 58.066181 2605.48999 59.07402 1863.780029 60.081581 48191.679688 74.668091 1022.780029 79.588943 976.309998 85.028923 43739.089844 85.034126 2557.709961 92.550926 2899.090088 102.091621 43191.648438 103.03923 143828.640625 138.992157 1949.660034 162.076111 1412.339966 162.084412 3608.73999 162.112198 680452.75 162.140579 4300.589844 178.295929 1403.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017391104 PEPMASS=534.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3?-OH-12-oxo-s?-cholan-24-oic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-26,33H,7-18H2,1-6H3/t19-,20?,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=RURIMIWBCCMJMJ-MLLLLDSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391104 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391104 SCANS=35318 54.591991 1521.609985 58.582771 1434.180054 59.374931 4025.340088 60.0816 2883.01001 66.931549 1769.900024 67.855797 1979.140015 67.889526 1785.569946 71.191544 1521.420044 72.763283 1554.609985 85.029007 7696.220215 92.552368 2449.439941 109.101593 2059.830078 114.491173 2050.409912 145.100983 4193.660156 147.116653 3323.669922 149.13266 3358.899902 155.562073 1994.650024 159.117279 2782.800049 199.147781 3783.669922 201.1642 2960.429932 215.179688 2617.429932 221.201309 2036.530029 281.160767 1886.680054 308.776794 1868.109985 309.258423 4085.060059 337.252319 2904.629883 355.262207 4416.319824 439.282837 4114.149902 450.113647 2560.709961 534.378174 67423.953125 534.460449 3266.02002 END IONS BEGIN IONS TITLE=CCMSLIB00017391105 PEPMASS=534.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=3?-OH-12-oxo-s?-cholan-24-oic acid_Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C INCHI=InChI=1S/C31H51NO6/c1-19(7-12-29(37)38-22(16-28(35)36)18-32(4,5)6)24-10-11-25-23-9-8-20-15-21(33)13-14-30(20,2)26(23)17-27(34)31(24,25)3/h19-26,33H,7-18H2,1-6H3/t19-,20?,21-,22?,23+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=RURIMIWBCCMJMJ-MLLLLDSBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391105 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391105 SCANS=35319 59.375271 9267.410156 60.081539 13516.950195 61.6362 1577.060059 85.029037 8876.070312 92.550392 4116.810059 102.09169 10262.849609 103.039284 31387.029297 107.086029 2504.530029 109.101562 1971.280029 111.944504 1784.900024 118.809532 1821.27002 130.504074 1944.290039 147.117188 3314.26001 162.101486 1962.390015 162.112274 231117.21875 227.143616 2370.48999 244.217361 2996.429932 245.706329 2025.72998 249.313766 1842.189941 284.47937 2013.400024 337.252075 2816.570068 355.262909 3465.300049 402.225647 1955.77002 450.705627 1922.300049 470.355835 1900.329956 534.378357 169675.65625 END IONS BEGIN IONS TITLE=CCMSLIB00017391106 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391106 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391106 SCANS=35320 53.03952 2475.810059 56.050369 2538.969971 58.065971 120654.296875 59.06942 6968.560059 59.071861 1258.390015 63.35207 1225.380005 64.563469 3768.419922 65.035896 2413.919922 65.039352 49033.148438 65.065193 1239.829956 66.042664 3731.889893 66.914543 1228.930054 72.081467 33715.96875 73.084618 1871.790039 77.039146 2107.899902 78.047096 2444.47998 78.579086 7605.790039 79.054733 2514.070068 83.012253 1391.209961 83.04953 2930.659912 84.081329 75799.0625 85.076561 31434.470703 85.084412 9077.400391 86.079964 2822.100098 86.09697 482161.78125 87.094231 3910.939941 87.100212 54823.949219 89.038933 3396.22998 91.054749 23258.230469 92.057877 3224.0 92.54847 1341.51001 93.033913 28793.400391 93.070351 8062.200195 94.037216 3912.23999 95.049591 23009.890625 98.078781 2318.919922 101.071243 3084.75 103.054359 6529.689941 103.123306 25158.669922 104.126404 1646.579956 105.033768 5247.779785 105.044922 5659.629883 107.049423 50764.640625 108.052681 7279.02002 110.036171 4515.209961 111.044273 465598.875 111.060013 3259.530029 111.091927 3729.389893 112.04763 67470.78125 113.0485 2306.76001 113.107643 2645.379883 116.070618 3284.540039 117.074318 2681.610107 119.049408 1359.790039 121.028748 8617.120117 121.064827 7853.72998 122.067719 2289.27002 123.04393 8317.860352 125.065376 18587.630859 125.566994 7145.740234 126.05545 3286.75 128.11821 289664.96875 129.102203 141154.296875 129.112366 1567.119995 129.12204 34371.621094 130.098114 1631.329956 130.105743 20193.099609 134.059814 3116.179932 136.03923 3272.080078 137.023209 5778.660156 137.05957 7408.140137 138.030228 4125.490234 139.029022 2485.820068 139.038879 34283.28125 139.046677 728.48999 139.075134 85336.367188 140.032074 1374.939941 140.042084 5340.459961 140.078415 17601.869141 147.59436 9920.950195 148.09552 5502.029785 148.607132 4320.990234 149.022842 2652.48999 149.05957 3266.560059 150.054138 2312.040039 151.07457 1405.670044 152.049133 4740.589844 156.108032 2264.840088 156.149536 18109.300781 156.289658 1396.22998 157.152863 3719.449951 161.597015 2862.310059 161.609604 38463.460938 161.623199 1672.47998 162.054459 3636.610107 162.111038 23734.490234 162.129364 4230.600098 162.612213 1988.880005 164.033997 43082.730469 164.069901 1861.329956 165.037476 8422.599609 166.376373 1340.189941 167.070053 98549.976562 168.073364 24773.449219 168.088654 7333.009766 169.048904 1553.75 169.074005 1806.170044 169.091919 4367.319824 174.159531 2352.949951 176.033798 1622.26001 178.085663 2075.790039 184.107468 2181.25 END IONS BEGIN IONS TITLE=CCMSLIB00017391107 PEPMASS=365.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C20H32N2O4/c1-22(2)20(26)10-8-6-4-3-5-7-9-19(25)21-14-13-16-11-12-17(23)18(24)15-16/h11-12,15,23-24H,3-10,13-14H2,1-2H3,(H,21,25) INCHIAUX=GHXNVAZYEIFDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391107 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391107 SCANS=35321 51.586189 1787.310059 54.374241 1525.060059 55.05508 4010.02002 55.236622 1612.890015 58.6786 1476.069946 62.3111 1730.359985 65.039703 1860.380005 67.054932 3189.120117 69.070679 10319.519531 72.045128 111227.203125 79.054771 8562.780273 81.070297 7403.959961 83.049789 2019.859985 86.097023 1867.930054 88.112267 3041.47998 91.049004 4562.930176 91.054703 62144.140625 92.551086 4102.470215 93.070442 19158.429688 94.781723 1968.170044 95.086098 7923.319824 97.065247 2792.01001 97.101624 7380.470215 100.076134 5578.379883 104.832413 1659.319946 107.085823 6003.370117 109.064987 6996.549805 111.116478 2020.130005 114.091614 32794.191406 114.94091 2070.800049 119.049294 64543.050781 121.101303 60225.949219 126.049187 2290.350098 128.106979 17940.849609 129.10231 4393.470215 131.085114 2866.679932 137.037689 6245.580078 137.042709 5458.870117 137.059586 1140994.375 137.081116 7654.140137 137.087494 3317.02002 138.127686 4645.830078 139.111954 10973.200195 139.120621 1840.01001 142.12233 4998.439941 143.188416 1808.300049 149.09613 14407.740234 152.07074 11048.389648 154.086105 178649.15625 154.496887 1839.390015 163.062714 2891.73999 163.075546 2193.800049 167.106659 7442.640137 173.059128 4904.870117 184.133591 7011.540039 184.169418 152182.109375 185.117523 2518.429932 191.069275 3121.459961 194.154053 12344.969727 211.164581 2398.969971 211.18013 145750.0625 212.164139 662291.3125 229.19133 3254.669922 230.661789 4629.140137 231.162766 2340.860107 253.191589 9795.950195 274.180237 3031.169922 278.138458 8729.330078 285.149597 2406.419922 292.18927 2498.699951 295.000366 2041.329956 302.174683 32947.578125 303.159393 14898.730469 311.986328 2382.909912 320.185059 167666.03125 320.223633 3539.689941 347.199432 1404.790039 347.232269 44741.738281 365.242798 586606.4375 END IONS BEGIN IONS TITLE=CCMSLIB00017391108 PEPMASS=365.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_sebacic-acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C20H32N2O4/c1-22(2)20(26)10-8-6-4-3-5-7-9-19(25)21-14-13-16-11-12-17(23)18(24)15-16/h11-12,15,23-24H,3-10,13-14H2,1-2H3,(H,21,25) INCHIAUX=GHXNVAZYEIFDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391108 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391108 SCANS=35322 54.947319 1186.180054 67.009567 1175.420044 78.448547 1533.800049 80.67601 1258.089966 92.549744 2599.050049 119.048958 1785.02002 120.371246 1571.48999 121.101913 1666.030029 127.685944 1579.920044 129.102005 7897.779785 135.234039 1506.97998 137.059555 35695.871094 138.127548 5153.990234 154.085983 6889.350098 184.133026 4518.029785 211.180283 5608.049805 212.164124 10625.040039 302.171234 1804.589966 320.185364 4504.950195 365.241333 11146.009766 END IONS BEGIN IONS TITLE=CCMSLIB00017391109 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)NCCc1ccc(O)c(O)c1)C(=O)N(C)C INCHI=InChI=1S/C16H24N2O4/c1-11(16(22)18(2)3)4-7-15(21)17-9-8-12-5-6-13(19)14(20)10-12/h5-6,10-11,19-20H,4,7-9H2,1-3H3,(H,17,21) INCHIAUX=JXSANWQFQLSRFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391109 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391109 SCANS=35323 53.490719 2739.530029 55.055168 4473.759766 57.070671 6356.359863 58.066002 174338.765625 58.068989 6556.759766 59.625439 3212.129883 61.693581 3075.51001 72.04512 264805.78125 72.081543 37000.570312 77.305687 4157.939941 81.997833 3442.469971 82.065819 4335.02002 82.775223 3174.98999 83.049812 10849.240234 84.076317 5425.959961 84.081383 108181.890625 84.819183 3235.98999 85.076668 42742.710938 86.097023 1249844.625 91.054764 237353.0625 91.93676 3095.469971 92.547974 4673.290039 93.070099 4007.790039 100.06942 5610.140137 100.076103 153059.171875 103.12336 1006091.625 109.06485 26120.439453 110.09684 15604.639648 110.828331 3456.169922 111.044456 13744.900391 111.091904 9363.509766 114.09166 12429.110352 116.327003 3352.209961 116.919029 3176.48999 119.042419 4445.870117 119.049316 239714.1875 121.057793 3374.27002 128.07077 69702.179688 128.08757 8621.040039 128.107086 1545111.0 128.117645 73848.179688 129.10231 12408.919922 135.044037 9126.049805 136.075562 33348.121094 136.859039 3472.590088 137.031128 6650.660156 137.037964 14603.070312 137.04277 14927.830078 137.059631 2517396.5 137.081772 14763.339844 137.087418 6336.649902 138.062698 4457.600098 138.091446 6585.339844 139.075104 5705.410156 146.52829 3799.73999 150.078506 10719.980469 152.071045 21852.289062 154.08609 123580.3125 155.117691 13674.919922 156.101837 1765639.75 156.123108 9146.099609 156.128479 12138.44043 156.138229 7904.5 156.149414 377394.9375 162.054764 18556.029297 164.070419 106843.203125 166.086105 6319.290039 176.55278 3470.870117 179.10173 5168.290039 179.117722 161661.15625 180.065369 33894.730469 191.0811 5260.02002 191.118149 6043.689941 193.096619 17138.580078 207.093933 4373.950195 207.112473 75589.929688 218.118179 6621.410156 219.112595 170189.140625 219.134109 6443.02002 235.08754 4473.240234 236.127777 334463.46875 246.111938 66344.796875 247.095428 5759.209961 249.11232 4679.890137 253.096634 17991.339844 264.123016 977726.4375 264.169098 524357.375 268.061462 6962.899902 270.615814 6172.930176 281.091736 154581.109375 281.122742 7464.620117 287.129486 4989.149902 291.170776 16998.460938 292.154755 25290.080078 309.089539 30388.060547 309.131256 6117.990234 309.152191 10073.230469 309.181671 145084.53125 309.227905 1858119.375 309.301361 11230.519531 309.322845 6002.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017391110 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_adipic acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H24N2O4/c1-18(2)16(22)6-4-3-5-15(21)17-10-9-12-7-8-13(19)14(20)11-12/h7-8,11,19-20H,3-6,9-10H2,1-2H3,(H,17,21) INCHIAUX=RJQSMHVXOTVHFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391110 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391110 SCANS=35324 53.490719 2739.530029 55.055168 4473.759766 57.070671 6356.359863 58.066002 174338.765625 58.068989 6556.759766 59.625439 3212.129883 61.693581 3075.51001 72.04512 264805.78125 72.081543 37000.570312 77.305687 4157.939941 81.997833 3442.469971 82.065819 4335.02002 82.775223 3174.98999 83.049812 10849.240234 84.076317 5425.959961 84.081383 108181.890625 84.819183 3235.98999 85.076668 42742.710938 86.097023 1249844.625 91.054764 237353.0625 91.93676 3095.469971 92.547974 4673.290039 93.070099 4007.790039 100.06942 5610.140137 100.076103 153059.171875 103.12336 1006091.625 109.06485 26120.439453 110.09684 15604.639648 110.828331 3456.169922 111.044456 13744.900391 111.091904 9363.509766 114.09166 12429.110352 116.327003 3352.209961 116.919029 3176.48999 119.042419 4445.870117 119.049316 239714.1875 121.057793 3374.27002 128.07077 69702.179688 128.08757 8621.040039 128.107086 1545111.0 128.117645 73848.179688 129.10231 12408.919922 135.044037 9126.049805 136.075562 33348.121094 136.859039 3472.590088 137.031128 6650.660156 137.037964 14603.070312 137.04277 14927.830078 137.059631 2517396.5 137.081772 14763.339844 137.087418 6336.649902 138.062698 4457.600098 138.091446 6585.339844 139.075104 5705.410156 146.52829 3799.73999 150.078506 10719.980469 152.071045 21852.289062 154.08609 123580.3125 155.117691 13674.919922 156.101837 1765639.75 156.123108 9146.099609 156.128479 12138.44043 156.138229 7904.5 156.149414 377394.9375 162.054764 18556.029297 164.070419 106843.203125 166.086105 6319.290039 176.55278 3470.870117 179.10173 5168.290039 179.117722 161661.15625 180.065369 33894.730469 191.0811 5260.02002 191.118149 6043.689941 193.096619 17138.580078 207.093933 4373.950195 207.112473 75589.929688 218.118179 6621.410156 219.112595 170189.140625 219.134109 6443.02002 235.08754 4473.240234 236.127777 334463.46875 246.111938 66344.796875 247.095428 5759.209961 249.11232 4679.890137 253.096634 17991.339844 264.123016 977726.4375 264.169098 524357.375 268.061462 6962.899902 270.615814 6172.930176 281.091736 154581.109375 281.122742 7464.620117 287.129486 4989.149902 291.170776 16998.460938 292.154755 25290.080078 309.089539 30388.060547 309.131256 6117.990234 309.152191 10073.230469 309.181671 145084.53125 309.227905 1858119.375 309.301361 11230.519531 309.322845 6002.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017391111 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_pimelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H26N2O4/c1-19(2)17(23)7-5-3-4-6-16(22)18-11-10-13-8-9-14(20)15(21)12-13/h8-9,12,20-21H,3-7,10-11H2,1-2H3,(H,18,22) INCHIAUX=UXBCWOXWTPXDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391111 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391111 SCANS=35325 51.35667 1292.22998 58.065849 3229.76001 65.039268 2359.969971 67.054749 1746.109985 67.414543 1504.01001 68.568291 1653.030029 69.070641 7012.680176 70.194023 1738.390015 71.269119 1445.27002 72.045143 75121.289062 79.054878 8312.389648 80.013962 1823.959961 81.070511 4752.200195 83.726982 1542.410034 84.798569 1488.170044 86.097 4102.990234 91.049019 3969.610107 91.054787 101894.65625 91.059258 1932.869995 92.552742 2983.399902 96.081299 2159.23999 97.065239 5898.910156 97.101669 2548.439941 98.024269 8935.410156 99.080963 3522.050049 100.076157 17573.970703 106.342171 1971.560059 107.049553 2789.699951 107.08577 5461.200195 109.065117 12499.290039 111.044502 1809.589966 114.091721 4600.879883 119.049309 86948.546875 122.977753 1625.560059 124.112343 13263.679688 125.05986 26721.689453 125.096291 3587.060059 126.055328 10492.400391 126.127937 4242.839844 128.07048 13349.839844 128.106842 12321.580078 129.093445 3266.550049 129.102341 42592.289062 137.037643 6956.600098 137.042801 4792.890137 137.059647 1041268.1875 137.081299 6469.149902 142.086441 12314.410156 142.122604 295767.53125 143.070358 7544.240234 152.070404 6828.549805 153.091019 3873.870117 154.086121 94510.59375 156.746201 1841.459961 163.038879 3248.929932 169.13356 28146.039062 170.117371 514506.53125 177.065521 5568.709961 177.148315 2161.899902 180.065521 26749.009766 187.070999 4868.609863 188.055695 3577.330078 192.089493 22344.25 192.15451 5040.959961 198.149277 4264.589844 224.090744 15260.759766 225.197449 2143.550049 227.599548 2205.050049 232.132294 2724.26001 234.075027 4489.810059 236.127747 15510.360352 246.111938 2897.399902 250.143204 30044.300781 255.206909 2498.030029 260.127686 25435.160156 261.112396 3956.51001 264.122894 48459.140625 264.167755 3647.449951 278.138275 219894.265625 288.159302 5150.189941 289.143829 4502.859863 305.113525 2495.51001 305.186005 16999.300781 306.169769 49673.25 323.125092 46047.808594 323.195984 187817.890625 326.246643 2278.52002 END IONS BEGIN IONS TITLE=CCMSLIB00017391112 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_3-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)NCCc1ccc(O)c(O)c1)CC(=O)N(C)C INCHI=InChI=1S/C16H24N2O4/c1-11(9-16(22)18(2)3)8-15(21)17-7-6-12-4-5-13(19)14(20)10-12/h4-5,10-11,19-20H,6-9H2,1-3H3,(H,17,21) INCHIAUX=WRZSNQLTIZLBIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391112 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391112 SCANS=35326 53.490719 2739.530029 55.055168 4473.759766 57.070671 6356.359863 58.066002 174338.765625 58.068989 6556.759766 59.625439 3212.129883 61.693581 3075.51001 72.04512 264805.78125 72.081543 37000.570312 77.305687 4157.939941 81.997833 3442.469971 82.065819 4335.02002 82.775223 3174.98999 83.049812 10849.240234 84.076317 5425.959961 84.081383 108181.890625 84.819183 3235.98999 85.076668 42742.710938 86.097023 1249844.625 91.054764 237353.0625 91.93676 3095.469971 92.547974 4673.290039 93.070099 4007.790039 100.06942 5610.140137 100.076103 153059.171875 103.12336 1006091.625 109.06485 26120.439453 110.09684 15604.639648 110.828331 3456.169922 111.044456 13744.900391 111.091904 9363.509766 114.09166 12429.110352 116.327003 3352.209961 116.919029 3176.48999 119.042419 4445.870117 119.049316 239714.1875 121.057793 3374.27002 128.07077 69702.179688 128.08757 8621.040039 128.107086 1545111.0 128.117645 73848.179688 129.10231 12408.919922 135.044037 9126.049805 136.075562 33348.121094 136.859039 3472.590088 137.031128 6650.660156 137.037964 14603.070312 137.04277 14927.830078 137.059631 2517396.5 137.081772 14763.339844 137.087418 6336.649902 138.062698 4457.600098 138.091446 6585.339844 139.075104 5705.410156 146.52829 3799.73999 150.078506 10719.980469 152.071045 21852.289062 154.08609 123580.3125 155.117691 13674.919922 156.101837 1765639.75 156.123108 9146.099609 156.128479 12138.44043 156.138229 7904.5 156.149414 377394.9375 162.054764 18556.029297 164.070419 106843.203125 166.086105 6319.290039 176.55278 3470.870117 179.10173 5168.290039 179.117722 161661.15625 180.065369 33894.730469 191.0811 5260.02002 191.118149 6043.689941 193.096619 17138.580078 207.093933 4373.950195 207.112473 75589.929688 218.118179 6621.410156 219.112595 170189.140625 219.134109 6443.02002 235.08754 4473.240234 236.127777 334463.46875 246.111938 66344.796875 247.095428 5759.209961 249.11232 4679.890137 253.096634 17991.339844 264.123016 977726.4375 264.169098 524357.375 268.061462 6962.899902 270.615814 6172.930176 281.091736 154581.109375 281.122742 7464.620117 287.129486 4989.149902 291.170776 16998.460938 292.154755 25290.080078 309.089539 30388.060547 309.131256 6117.990234 309.152191 10073.230469 309.181671 145084.53125 309.227905 1858119.375 309.301361 11230.519531 309.322845 6002.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017391113 PEPMASS=407.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C23H38N2O4/c1-25(2)23(29)13-11-9-7-5-3-4-6-8-10-12-22(28)24-17-16-19-14-15-20(26)21(27)18-19/h14-15,18,26-27H,3-13,16-17H2,1-2H3,(H,24,28) INCHIAUX=JVQSQRJEUDYJAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391113 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391113 SCANS=35327 54.606949 1279.680054 56.687092 1251.869995 60.042099 1327.670044 63.276218 1342.969971 81.070084 2454.25 91.054703 6869.399902 92.552788 7264.490234 95.086243 1588.920044 107.085449 2285.050049 119.049103 5655.180176 124.112167 2933.639893 126.497093 1766.390015 137.059555 116225.929688 137.070328 3816.860107 138.126816 1821.219971 152.070419 1825.400024 153.370697 2136.669922 154.085938 12680.009766 180.174438 20510.810547 196.374619 1824.310059 208.169693 1989.22998 226.179855 21065.650391 253.226715 16618.689453 253.455688 1667.689941 254.210632 32800.539062 338.05249 1668.27002 344.220673 3864.040039 344.441833 1801.319946 362.231384 17140.019531 389.278137 2675.969971 407.289642 35621.101562 END IONS BEGIN IONS TITLE=CCMSLIB00017391114 PEPMASS=407.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_mesaconic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C23H38N2O4/c1-25(2)23(29)13-11-9-7-5-3-4-6-8-10-12-22(28)24-17-16-19-14-15-20(26)21(27)18-19/h14-15,18,26-27H,3-13,16-17H2,1-2H3,(H,24,28) INCHIAUX=JVQSQRJEUDYJAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391114 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391114 SCANS=35328 55.055248 1719.26001 69.297333 1270.810059 72.045158 13436.889648 81.070641 2294.280029 91.054588 11792.860352 92.549751 6219.089844 93.070419 1675.589966 95.085663 2074.790039 97.845329 1632.23999 100.075943 1598.349976 100.305397 1773.630005 114.091492 2209.050049 119.049339 13809.339844 128.106827 2493.159912 137.059601 199981.3125 142.121841 1943.800049 152.070526 3417.139893 154.086029 18155.960938 214.588928 1673.130005 226.179596 2113.810059 226.216003 21842.759766 253.226822 21796.730469 254.210983 111335.296875 293.91806 1605.670044 344.221619 6202.620117 345.205688 3011.110107 362.231354 28971.539062 389.280334 5036.779785 407.289673 100990.773438 END IONS BEGIN IONS TITLE=CCMSLIB00017391115 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_hex-3-enedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CC=CCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H22N2O4/c1-18(2)16(22)6-4-3-5-15(21)17-10-9-12-7-8-13(19)14(20)11-12/h3-4,7-8,11,19-20H,5-6,9-10H2,1-2H3,(H,17,21) INCHIAUX=JTVXOHZWKNKVLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391115 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391115 SCANS=35329 50.679199 1535.900024 53.085018 1425.27002 53.247921 1538.680054 55.029911 5020.290039 58.066002 84518.023438 58.068951 2707.679932 62.25481 1608.060059 64.744308 1485.420044 65.039436 2359.939941 68.252693 1568.349976 72.081543 10593.730469 79.054848 1996.310059 83.060913 16608.839844 84.081367 65228.789062 85.076576 12582.950195 86.086197 2396.600098 86.097008 433999.46875 91.054718 40128.589844 92.551727 7174.27002 97.076683 3998.850098 103.123337 74763.4375 106.065147 2839.560059 107.049454 5998.939941 109.065002 4344.680176 111.091827 4331.640137 114.102913 3089.51001 118.065247 5459.279785 119.049362 38342.371094 120.044724 9165.179688 122.338608 1750.130005 123.044548 3292.459961 126.102867 4243.259766 128.118271 5964.569824 129.102295 4202.370117 130.159485 2479.969971 131.16275 1893.400024 132.044556 6045.160156 134.060089 12488.799805 135.044067 8868.410156 137.051498 8769.589844 137.059616 557787.5625 137.081329 2601.25 138.054459 1885.280029 138.063629 2633.179932 138.102158 2186.110107 139.065018 3359.780029 140.117981 30062.570312 142.13382 200204.828125 146.059967 5478.120117 146.096252 9340.790039 148.075546 12068.980469 149.107071 2220.52002 150.054993 10269.820312 151.062881 8886.799805 152.070419 11341.349609 154.067657 2604.199951 154.086136 151261.578125 156.149445 93145.742188 160.03949 2284.030029 162.054932 4166.899902 164.070404 193390.78125 165.103165 1830.170044 166.085785 2221.719971 174.09137 8457.110352 174.815262 1902.72998 176.022964 1676.939941 176.057816 2138.01001 176.071243 1859.98999 177.065689 8317.94043 177.1017 3852.429932 178.073334 3119.72998 185.175781 36454.46875 185.191879 2646.870117 189.066635 1926.400024 189.102234 15607.860352 191.081009 15235.259766 192.101761 15221.450195 193.061356 1775.23999 193.084167 4043.709961 203.076614 2472.100098 205.096893 45914.5 207.112274 2686.560059 211.02858 9141.629883 217.096832 3717.52002 219.112778 2568.110107 221.115555 41787.5 234.123169 6403.879883 234.159805 63111.0 236.138885 7803.370117 237.159286 6483.359863 246.019104 2331.659912 248.016739 2873.629883 262.154663 613989.75 273.585449 1778.25 279.217499 45470.539062 300.084442 3447.98999 307.21225 642927.75 END IONS BEGIN IONS TITLE=CCMSLIB00017391116 PEPMASS=309.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_2-methylglutaric acid_Acetyl-L-Carnitine (known isomers: 3; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)N(C)C)C(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H24N2O4/c1-11(4-7-15(21)18(2)3)16(22)17-9-8-12-5-6-13(19)14(20)10-12/h5-6,10-11,19-20H,4,7-9H2,1-3H3,(H,17,22) INCHIAUX=JZBSTOKFECKNLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391116 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391116 SCANS=35330 53.490719 2739.530029 55.055168 4473.759766 57.070671 6356.359863 58.066002 174338.765625 58.068989 6556.759766 59.625439 3212.129883 61.693581 3075.51001 72.04512 264805.78125 72.081543 37000.570312 77.305687 4157.939941 81.997833 3442.469971 82.065819 4335.02002 82.775223 3174.98999 83.049812 10849.240234 84.076317 5425.959961 84.081383 108181.890625 84.819183 3235.98999 85.076668 42742.710938 86.097023 1249844.625 91.054764 237353.0625 91.93676 3095.469971 92.547974 4673.290039 93.070099 4007.790039 100.06942 5610.140137 100.076103 153059.171875 103.12336 1006091.625 109.06485 26120.439453 110.09684 15604.639648 110.828331 3456.169922 111.044456 13744.900391 111.091904 9363.509766 114.09166 12429.110352 116.327003 3352.209961 116.919029 3176.48999 119.042419 4445.870117 119.049316 239714.1875 121.057793 3374.27002 128.07077 69702.179688 128.08757 8621.040039 128.107086 1545111.0 128.117645 73848.179688 129.10231 12408.919922 135.044037 9126.049805 136.075562 33348.121094 136.859039 3472.590088 137.031128 6650.660156 137.037964 14603.070312 137.04277 14927.830078 137.059631 2517396.5 137.081772 14763.339844 137.087418 6336.649902 138.062698 4457.600098 138.091446 6585.339844 139.075104 5705.410156 146.52829 3799.73999 150.078506 10719.980469 152.071045 21852.289062 154.08609 123580.3125 155.117691 13674.919922 156.101837 1765639.75 156.123108 9146.099609 156.128479 12138.44043 156.138229 7904.5 156.149414 377394.9375 162.054764 18556.029297 164.070419 106843.203125 166.086105 6319.290039 176.55278 3470.870117 179.10173 5168.290039 179.117722 161661.15625 180.065369 33894.730469 191.0811 5260.02002 191.118149 6043.689941 193.096619 17138.580078 207.093933 4373.950195 207.112473 75589.929688 218.118179 6621.410156 219.112595 170189.140625 219.134109 6443.02002 235.08754 4473.240234 236.127777 334463.46875 246.111938 66344.796875 247.095428 5759.209961 249.11232 4679.890137 253.096634 17991.339844 264.123016 977726.4375 264.169098 524357.375 268.061462 6962.899902 270.615814 6172.930176 281.091736 154581.109375 281.122742 7464.620117 287.129486 4989.149902 291.170776 16998.460938 292.154755 25290.080078 309.089539 30388.060547 309.131256 6117.990234 309.152191 10073.230469 309.181671 145084.53125 309.227905 1858119.375 309.301361 11230.519531 309.322845 6002.799805 END IONS BEGIN IONS TITLE=CCMSLIB00017391117 PEPMASS=393.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C22H36N2O4/c1-24(2)22(28)12-10-8-6-4-3-5-7-9-11-21(27)23-16-15-18-13-14-19(25)20(26)17-18/h13-14,17,25-26H,3-12,15-16H2,1-2H3,(H,23,27) INCHIAUX=ZZCYSSYFIYTCBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391117 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391117 SCANS=35331 50.001461 1223.719971 50.363659 1488.959961 54.47934 1231.27002 57.070511 1657.75 67.671028 1416.530029 68.004227 1479.630005 73.012428 1679.26001 81.070396 2326.659912 86.096931 3085.620117 91.054604 7904.100098 92.552238 9709.860352 93.070007 1899.640015 95.08593 1924.97998 119.049431 7531.649902 124.112282 3249.110107 128.610367 1543.73999 129.10228 2067.699951 137.059555 168142.015625 138.063614 1542.930054 154.086105 20941.509766 166.158813 37047.160156 212.164291 26651.339844 239.211105 18999.169922 240.195251 51064.671875 330.204681 5739.370117 331.189087 2635.709961 348.215912 23190.650391 375.26297 4560.0 393.273865 48668.710938 END IONS BEGIN IONS TITLE=CCMSLIB00017391118 PEPMASS=393.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_dodecanedioic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C22H36N2O4/c1-24(2)22(28)12-10-8-6-4-3-5-7-9-11-21(27)23-16-15-18-13-14-19(25)20(26)17-18/h13-14,17,25-26H,3-12,15-16H2,1-2H3,(H,23,27) INCHIAUX=ZZCYSSYFIYTCBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391118 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391118 SCANS=35332 54.053692 1281.290039 55.620831 1205.02002 61.419029 1379.540039 69.070702 1559.589966 72.045174 8876.469727 81.070251 1620.75 88.776512 1592.22998 91.054558 8368.780273 92.55275 7789.939941 114.090973 2432.939941 119.049423 8922.769531 137.059555 116553.921875 142.122284 2240.550049 149.131378 2385.939941 154.086273 11924.080078 212.200745 15692.990234 239.210922 14259.740234 240.195328 62346.46875 280.641205 1563.079956 330.206635 2369.110107 335.070221 1599.51001 348.215698 16501.990234 375.264099 3170.110107 393.223419 3362.379883 393.273743 65288.011719 END IONS BEGIN IONS TITLE=CCMSLIB00017391119 PEPMASS=379.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Dopamine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H34N2O4/c1-23(2)21(27)11-9-7-5-3-4-6-8-10-20(26)22-15-14-17-12-13-18(24)19(25)16-17/h12-13,16,24-25H,3-11,14-15H2,1-2H3,(H,22,26) INCHIAUX=WFMKJVZCRHIRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391119 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391119 SCANS=35333 50.942848 1601.969971 58.065811 2808.370117 59.44875 1354.150024 65.065666 1475.48999 65.561302 1348.199951 69.070633 2767.929932 72.045151 1450.829956 81.070396 2305.01001 84.081291 2820.27002 84.948372 1565.640015 85.394142 1511.189941 86.09697 25448.320312 91.054733 40721.519531 92.546852 1657.689941 92.55204 3073.97998 93.070007 4224.640137 95.08567 1707.51001 107.085716 6952.290039 107.102348 1753.189941 109.065224 2416.379883 115.702133 1656.969971 119.049202 32911.839844 123.043716 1530.22998 129.102142 29802.429688 129.111221 2646.370117 135.116562 14588.5 137.059601 430941.0625 138.561554 1678.22998 152.143326 27323.640625 153.127258 3977.48999 154.08606 47086.808594 164.070618 2195.959961 174.160019 6709.490234 180.065414 12644.429688 198.148758 28620.550781 213.196823 2010.800049 216.066391 2513.120117 217.14325 5820.560059 224.091202 21846.929688 225.196198 16421.220703 226.179718 52100.859375 226.20137 3023.26001 234.075821 13791.269531 238.17981 29207.199219 252.086517 16242.150391 256.190308 83389.742188 283.235138 10309.589844 301.220276 1581.579956 301.247955 75757.65625 301.282928 2191.360107 316.191162 4319.080078 317.172668 2905.52002 327.229126 2301.290039 334.201233 22676.189453 354.274902 13998.799805 361.245941 4883.700195 372.28476 28679.150391 379.258575 46530.199219 END IONS BEGIN IONS TITLE=CCMSLIB00017391120 PEPMASS=379.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Dopamine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H34N2O4/c1-23(2)21(27)11-9-7-5-3-4-6-8-10-20(26)22-15-14-17-12-13-18(24)19(25)16-17/h12-13,16,24-25H,3-11,14-15H2,1-2H3,(H,22,26) INCHIAUX=WFMKJVZCRHIRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391120 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391120 SCANS=35334 54.317261 1360.920044 58.610432 1529.660034 69.070511 3329.040039 72.045128 18856.960938 81.085152 1645.709961 91.054626 11853.089844 92.548897 3624.540039 92.554108 2826.840088 93.070084 2339.399902 95.667938 1606.219971 114.091537 4102.299805 119.049072 12937.75 121.101112 1866.02002 128.106812 2941.620117 129.102051 4696.689941 135.117065 3921.639893 137.059601 215732.921875 142.122513 2822.47998 152.070404 1983.52002 154.086212 25712.109375 180.256744 1618.52002 198.184982 26997.619141 215.58284 1670.26001 225.195923 30370.259766 226.17984 134681.96875 248.616287 1562.73999 316.190125 9026.200195 317.174408 3706.409912 334.200775 30963.779297 354.592102 1994.089966 361.247833 9513.150391 379.258423 121111.609375 END IONS BEGIN IONS TITLE=CCMSLIB00017391121 PEPMASS=379.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="Dopamine_1,11-undecanedicarboxylic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 2)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H34N2O4/c1-23(2)21(27)11-9-7-5-3-4-6-8-10-20(26)22-15-14-17-12-13-18(24)19(25)16-17/h12-13,16,24-25H,3-11,14-15H2,1-2H3,(H,22,26) INCHIAUX=WFMKJVZCRHIRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391121 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391121 SCANS=35335 64.577667 1291.699951 70.478973 1510.180054 81.070473 1845.839966 83.086342 1797.819946 91.054619 7857.52002 92.549408 2654.409912 116.200188 1388.030029 119.049347 7862.830078 129.10231 1711.560059 135.116272 1475.410034 137.048492 2929.47998 137.050385 2242.169922 137.05957 184734.296875 152.070923 3021.209961 154.086136 17142.320312 163.148407 1517.550049 180.175049 6867.930176 226.179672 17449.039062 233.465164 1643.310059 344.220306 10259.540039 345.2052 4215.319824 362.231567 46820.339844 379.257446 18648.740234 END IONS BEGIN IONS TITLE=CCMSLIB00017391122 PEPMASS=351.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H30N2O4/c1-21(2)19(25)9-7-5-3-4-6-8-18(24)20-13-12-15-10-11-16(22)17(23)14-15/h10-11,14,22-23H,3-9,12-13H2,1-2H3,(H,20,24) INCHIAUX=FXGWNUNCPAVPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391122 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391122 SCANS=35336 55.055 2015.880005 58.062599 1534.209961 58.065781 1753.380005 67.580147 1419.859985 72.045128 41806.25 79.054787 4890.649902 81.070419 2864.52002 83.086014 2457.439941 86.096916 2865.810059 91.054703 17940.289062 92.547501 1883.969971 92.552788 3394.429932 93.069969 3275.52002 97.101433 4785.799805 107.085777 24199.320312 109.064827 2431.75 114.091492 8852.830078 119.049377 22221.919922 121.064827 2440.47998 125.095963 21232.089844 128.106308 2989.030029 129.093414 3326.209961 129.102158 36972.890625 130.105865 2746.820068 135.080292 15624.290039 137.059555 376055.875 138.062744 8447.820312 139.065384 5375.22998 149.059616 6552.870117 152.070053 4776.870117 153.090591 26793.900391 154.086044 59040.761719 154.098358 3723.800049 166.085968 17282.789062 170.153625 49955.179688 171.10083 1996.02002 173.059296 1880.810059 180.138199 6897.859863 180.173248 2546.649902 181.070145 2068.189941 182.071564 2269.23999 196.13356 1869.160034 197.137207 2995.550049 197.164627 46437.75 198.148697 205354.359375 226.179779 2413.969971 236.115509 1878.550049 254.210251 2944.860107 263.110504 3237.800049 264.112671 9667.849609 288.158936 10943.990234 289.144409 3354.51001 306.169312 67363.726562 333.216705 18486.980469 351.095856 2401.02002 351.227051 217980.203125 END IONS BEGIN IONS TITLE=CCMSLIB00017391123 PEPMASS=373.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_azelic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H30N2O4/c1-21(2)19(25)9-7-5-3-4-6-8-18(24)20-13-12-15-10-11-16(22)17(23)14-15/h10-11,14,22-23H,3-9,12-13H2,1-2H3,(H,20,24) INCHIAUX=FXGWNUNCPAVPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391123 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391123 SCANS=35337 53.07217 1246.699951 60.129608 1206.23999 62.827179 1263.27002 69.570602 1224.869995 90.976959 2276.629883 92.547417 2636.5 92.552834 3730.0 129.102158 12117.620117 130.105438 1927.040039 137.059052 2724.679932 373.209045 143200.515625 373.278839 2423.100098 END IONS BEGIN IONS TITLE=CCMSLIB00017391124 PEPMASS=337.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Dopamine_suberic acid_Acetyl-L-Carnitine (known isomers: 0; isobaric peaks: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCCCCC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H28N2O4/c1-20(2)18(24)8-6-4-3-5-7-17(23)19-12-11-14-9-10-15(21)16(22)13-14/h9-10,13,21-22H,3-8,11-12H2,1-2H3,(H,19,23) INCHIAUX=BVULXYXBCJSRGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391124 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391124 SCANS=35338 53.63834 1736.26001 55.018799 2096.889893 55.055092 5623.25 58.065891 3263.030029 64.144188 1602.969971 67.054558 2358.47998 69.07074 4439.799805 72.045113 106535.6875 72.0485 1621.089966 79.05497 3043.639893 81.070427 3277.090088 83.086098 31184.400391 86.096992 29080.400391 91.049011 2615.800049 91.054733 44253.121094 92.552643 8458.950195 93.070312 10739.530273 95.049362 2501.51001 95.085907 6062.72998 100.076103 3881.01001 103.920593 2029.890015 104.745949 1807.420044 106.065178 3245.01001 107.0495 12435.049805 108.052109 2583.610107 109.065193 5098.180176 110.097023 3045.709961 111.072792 1903.109985 111.080704 107250.226562 111.08857 1857.880005 114.091469 6986.180176 114.127876 2248.570068 119.049339 48022.480469 121.064972 9114.200195 128.106186 2127.889893 129.102234 17062.539062 129.957458 1823.030029 134.060242 3606.800049 135.043869 18672.490234 136.047714 2549.469971 137.059601 853135.8125 137.081268 5565.5 138.062744 2430.629883 138.091156 2022.040039 139.075211 225329.984375 140.107346 2278.22998 140.451645 1840.609985 142.122803 2793.5 152.07048 99925.59375 153.07399 12127.830078 154.086075 136348.015625 156.102158 5656.549805 156.119324 2830.0 156.138168 163612.9375 157.086319 4316.25 163.217361 1948.859985 166.122147 4049.060059 166.159485 2718.419922 172.103912 3268.75 173.059433 3444.169922 180.065826 2522.679932 183.149033 75330.859375 184.133011 534091.1875 201.160461 2761.409912 212.164612 2974.189941 224.661392 2826.98999 252.195175 20181.330078 253.086395 4105.439941 253.1987 4942.049805 264.158966 7331.029785 266.694519 2361.600098 269.223236 3116.889893 271.096527 10114.349609 274.14325 27746.529297 275.127289 15716.610352 292.153809 214234.5 294.134888 2293.280029 297.253387 12771.360352 314.278076 2856.97998 319.165009 3538.030029 319.200989 45637.289062 337.126862 3499.709961 337.211517 498641.46875 END IONS BEGIN IONS TITLE=CCMSLIB00017391133 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(7-13(18)19)21-14(20)11-6-9(15)4-5-12(11)17/h4-6,10H,7-8,15H2,1-3H3,(H-,17,18,19,20) INCHIAUX=YBPHRHLKOCIPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391133 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391133 SCANS=35347 53.44553 1093.98999 55.299911 1241.430054 58.06588 7350.359863 60.035931 1175.25 60.08136 4159.77002 73.326317 1353.560059 74.756973 1398.640015 75.578217 1319.089966 85.028641 2996.040039 86.096992 49637.851562 88.493881 1531.040039 92.547432 4984.299805 92.553917 5698.209961 94.205406 1347.670044 102.091553 3831.040039 103.054947 1633.030029 108.044296 2536.179932 132.044235 2060.399902 136.0392 15741.780273 142.133743 31120.390625 145.884766 1416.959961 146.060104 3675.840088 152.033722 4019.590088 154.049667 3012.27002 154.133453 5257.97998 156.14975 2120.870117 158.059753 1834.170044 170.16478 1958.859985 174.054474 8618.980469 177.054153 2286.810059 196.119141 2613.350098 199.191559 5859.299805 202.049408 10128.150391 220.060059 100602.203125 224.149948 9207.019531 238.070496 341372.25 238.120392 1892.589966 247.790207 1523.380005 252.181 17573.519531 279.132904 1966.709961 297.14389 26707.410156 297.2388 31207.880859 END IONS BEGIN IONS TITLE=CCMSLIB00017391134 PEPMASS=297.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(7-13(18)19)21-14(20)11-6-9(15)4-5-12(11)17/h4-6,10H,7-8,15H2,1-3H3,(H-,17,18,19,20) INCHIAUX=YBPHRHLKOCIPQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391134 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391134 SCANS=35348 58.065781 6615.140137 60.081581 8160.029785 64.788239 1245.910034 72.431831 1310.359985 85.028831 4734.529785 86.096977 57872.300781 89.597778 1350.079956 92.550552 3229.459961 102.091431 3993.060059 103.054604 1421.589966 108.04467 3524.949951 119.077393 1486.75 130.064896 2679.570068 132.044159 2411.669922 134.058975 1455.880005 136.039185 24709.480469 142.133804 25186.189453 146.060013 4071.040039 152.03389 7699.689941 152.118439 2030.900024 154.049591 4430.959961 154.097198 1748.150024 154.133682 4027.860107 156.149384 1596.189941 158.059326 2593.070068 162.622849 1801.439941 163.124619 2663.530029 170.165131 1924.469971 174.054703 9455.830078 177.053818 2677.040039 180.005234 1535.380005 192.065903 2369.620117 192.661194 2351.679932 196.119781 1693.040039 199.191238 4736.200195 202.049896 16452.410156 209.092194 1573.319946 220.060089 130447.59375 224.150177 8559.650391 238.070587 464220.46875 252.181198 16856.75 279.133911 4141.950195 297.144287 39891.238281 297.238861 27003.220703 END IONS BEGIN IONS TITLE=CCMSLIB00017391159 PEPMASS=297.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_dopamine hydrochloride (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H24N2O4/c1-17(2,3)10-12(18)9-15(21)16-7-6-11-4-5-13(19)14(20)8-11/h4-5,8,12,18H,6-7,9-10H2,1-3H3,(H2-,16,19,20,21)/p+1 INCHIAUX=TXTACWZXEOZVLK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391159 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391159 SCANS=35373 51.841549 1118.0 54.37923 976.109985 80.932037 1210.670044 83.989502 1121.319946 90.029213 1464.5 92.548317 1904.589966 92.553047 1721.180054 93.069817 1900.650024 110.096519 9530.580078 121.064659 23968.619141 138.091003 13565.540039 152.142868 8250.990234 179.152496 1749.630005 180.101898 1860.189941 180.137558 17614.109375 181.095825 5032.350098 182.080597 2335.550049 193.085434 4930.370117 197.164444 2917.290039 208.132294 4929.75 210.111679 5289.839844 223.142944 19740.580078 224.089722 2557.050049 252.122314 19299.849609 269.185059 24752.160156 297.179291 17725.369141 END IONS BEGIN IONS TITLE=CCMSLIB00017391160 PEPMASS=559.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Tomatidine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)N(C(=O)CC(O)C[N+](C)(C)C)C1 INCHI=InChI=1S/C34H59N2O4/c1-21-10-15-34(35(19-21)30(39)17-25(38)20-36(5,6)7)22(2)31-29(40-34)18-28-26-9-8-23-16-24(37)11-13-32(23,3)27(26)12-14-33(28,31)4/h21-29,31,37-38H,8-20H2,1-7H3/q+1/t21-,22-,23-,24-,25?,26+,27-,28-,29-,31-,32-,33-,34-/m0/s1 INCHIAUX=NXQJQXUMKOXVKW-IXJIZKEYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391160 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391160 SCANS=35374 53.466351 1788.780029 55.012772 2032.430054 55.593842 3534.189941 55.59668 36945.109375 62.160099 3048.23999 69.033859 2592.050049 69.070137 6899.310059 79.05452 6511.209961 81.070168 7224.890137 81.300293 2475.469971 84.044701 2549.040039 85.023933 3530.870117 85.028702 35129.109375 87.044403 3928.159912 89.727676 2306.850098 91.054466 3950.370117 92.551949 13206.910156 93.069893 8945.889648 94.065453 5355.759766 95.049141 8300.379883 95.085632 9232.179688 96.08091 27156.449219 97.065002 3974.01001 99.080673 3328.909912 101.200432 1922.060059 101.997902 2041.609985 102.055023 11828.839844 103.038841 11259.089844 105.069763 15777.360352 107.085487 14047.879883 109.064796 5537.52002 109.101112 8763.490234 112.075546 34142.289062 112.111717 2447.209961 114.091187 6236.089844 116.07058 5533.540039 117.070267 2537.120117 119.085007 12963.040039 119.145287 2459.639893 120.631203 2121.459961 121.088654 2857.679932 121.1008 12811.040039 123.080063 3037.100098 127.111633 3604.01001 131.085159 5460.439941 133.085052 3141.360107 133.100571 16381.719727 135.116104 10975.0 136.111618 61309.589844 143.084946 2706.620117 145.100464 18665.029297 147.116196 28585.869141 148.000702 2085.419922 149.131775 4620.509766 151.111145 9043.620117 152.106323 6913.970215 154.086899 4463.410156 154.12204 372952.0625 159.116241 25691.080078 161.131866 148716.0625 163.11087 5503.140137 165.126846 3913.030029 166.085953 3569.699951 171.116379 4500.279785 173.13147 14334.700195 175.148697 3529.73999 180.101288 33747.21875 185.131546 4281.459961 187.147934 5372.450195 199.147812 3930.530029 201.16391 4398.220215 208.131821 5548.859863 210.148224 2522.870117 213.1633 6829.669922 214.454025 2102.300049 215.179001 2865.179932 228.158783 8329.040039 255.209869 48082.570312 260.092255 2372.709961 273.219635 49299.820312 285.15799 4253.209961 381.273651 8311.400391 387.226379 4784.640137 393.100922 2894.01001 399.324005 2698.070068 482.359802 15527.040039 500.371216 684040.3125 501.372101 7343.410156 559.444214 64847.800781 END IONS BEGIN IONS TITLE=CCMSLIB00017391165 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-16(30)15(29)12(8-23)31-19(18)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=GTVBZSBQFGSRNQ-OTLGVGKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391165 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391165 SCANS=35379 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391166 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@@H]1CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-12(7-22)32-19(17(30)16(18)29)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17+,18+,19-/m0/s1 INCHIAUX=DEKQVBFUGFOXEI-KZCVHILLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391166 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391166 SCANS=35380 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391169 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H]1O[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-12-15(28)16(29)17(30)19(32-12)33-18(11(25)7-22)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19+/m0/s1 INCHIAUX=HDQYLOUYVRULIT-ZUGFERBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391169 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391169 SCANS=35383 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391170 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-11(25)14(27)18(10(24)6-21)33-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12-,14-,15-,16+,17-,18-,19-/m1/s1 INCHIAUX=IVPSHHRVVKPMQS-DNEBCTRCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391170 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391170 SCANS=35384 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391171 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18(14(27)10(24)6-21)11(25)8-31-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19-/m0/s1 INCHIAUX=WZAWRZLQQBVXFM-GIBGZNBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391171 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391171 SCANS=35385 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391172 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(22)4-13(25)31-8-12-16(28)17(29)18(30)19(33-12)32-7-11(24)15(27)14(26)10(23)6-21/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=ZFBAOGFLLMLWOH-HWYCKQPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391172 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391172 SCANS=35386 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391173 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(22)4-13(25)31-7-10(23)14(26)15(27)11(24)8-32-19-18(30)17(29)16(28)12(6-21)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17-,18+,19-/m0/s1 INCHIAUX=NWLZFRUNHDKYSH-FOWKKETOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391173 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391173 SCANS=35387 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391174 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18(10(24)6-21)14(27)11(25)8-31-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19-/m0/s1 INCHIAUX=ZGLKBZNBHUCTCL-GIBGZNBZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391174 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391174 SCANS=35388 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391175 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-12(8-23)31-19(16(30)15(18)29)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17+,18+,19+/m0/s1 INCHIAUX=ITZBPNDXGGNSCZ-GHJYUSAQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391175 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391175 SCANS=35389 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391177 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-17(10(25)6-21)18(11(26)7-22)33-19-16(30)15(29)14(28)12(8-23)31-19/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16+,17+,18+,19+/m0/s1 INCHIAUX=GQBGADNINFVKAB-KMYHVFCZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391177 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391177 SCANS=35391 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391178 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(25)32-12(16(28)14(26)10(24)6-21)8-31-19-18(30)17(29)15(27)11(7-22)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=TVJJBAAQHOFWII-HWYCKQPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391178 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391178 SCANS=35392 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391179 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-12(8-23)31-19(16(30)15(18)29)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17+,18-,19-/m0/s1 INCHIAUX=ITZBPNDXGGNSCZ-RGXUEVGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391179 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391179 SCANS=35393 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391180 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(26)31-12(8-23)18(14(27)10(25)6-21)33-19-17(30)16(29)15(28)11(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=LWDJRMHRUZPCSW-OTLGVGKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391180 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391180 SCANS=35394 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391181 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-15(29)12(8-23)31-19(16(18)30)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16+,17+,18-,19-/m0/s1 INCHIAUX=WAOXDJVYFBQJPM-JCBZODONSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391181 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391181 SCANS=35395 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391182 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-16(30)15(29)12(8-23)31-19(18)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19+/m0/s1 INCHIAUX=GTVBZSBQFGSRNQ-ZUGFERBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391182 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391182 SCANS=35396 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391183 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-17(30)16(29)12(7-22)32-19(18)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=WSVDIXHEMJIUOB-HWYCKQPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391183 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391183 SCANS=35397 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391184 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(25)32-12(16(28)14(26)10(24)6-21)8-31-19-18(30)17(29)15(27)11(7-22)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17-,18+,19-/m0/s1 INCHIAUX=TVJJBAAQHOFWII-FOWKKETOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391184 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391184 SCANS=35398 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391185 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(22)4-13(25)31-7-10(23)14(26)15(27)11(24)8-32-19-18(30)17(29)16(28)12(6-21)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=NWLZFRUNHDKYSH-HWYCKQPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391185 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391185 SCANS=35399 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391188 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Ethylvanillin (known structural isomers: 1; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCOc1cc(C=O)ccc1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO5/c1-5-21-15-8-12(11-18)6-7-14(15)22-16(20)9-13(19)10-17(2,3)4/h6-8,11,13,19H,5,9-10H2,1-4H3/q+1 INCHIAUX=UGCJMKHAFJFQQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391188 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391188 SCANS=35402 56.708149 1423.569946 58.065842 54081.949219 63.892281 1216.380005 86.144547 1512.699951 92.549187 2320.52002 99.490219 1452.77002 101.317253 1485.359985 123.04377 2737.409912 145.220901 1335.930054 151.03801 3609.399902 251.499786 1386.969971 269.126343 3472.600098 310.163971 18946.550781 END IONS BEGIN IONS TITLE=CCMSLIB00017391191 PEPMASS=305.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Carnitine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C14H29N2O5/c1-15(2,3)9-11(17)7-14(20)21-12(8-13(18)19)10-16(4,5)6/h11-12,17H,7-10H2,1-6H3/q+1 INCHIAUX=ONEARLPYQLLIBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391191 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391191 SCANS=35405 57.03392 1880.26001 58.065861 1740.640015 59.073669 1525.900024 60.08144 9432.450195 68.743462 1128.5 71.09951 1263.430054 85.028717 63450.21875 90.976768 6451.410156 92.553268 3125.600098 100.11216 9966.049805 102.091362 12354.509766 103.039032 41823.738281 103.045807 1636.27002 129.077621 3105.310059 144.089874 1857.22998 144.10141 72345.117188 144.109909 1240.930054 152.687881 1786.73999 155.388962 1495.060059 162.111786 159022.59375 176.127563 2637.22998 187.059769 9196.25 204.121902 1979.310059 212.93042 1466.5 222.056931 1738.76001 225.126877 1499.920044 231.393097 1371.280029 246.132568 348776.8125 278.749786 1472.25 302.278625 1550.449951 306.153229 1880.25 309.207275 1546.75 END IONS BEGIN IONS TITLE=CCMSLIB00017391194 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18(10(24)6-21)14(27)11(25)8-31-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16+,17-,18-,19+/m1/s1 INCHIAUX=ZGLKBZNBHUCTCL-GSFRBPSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391194 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391194 SCANS=35408 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391195 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(25)32-11(6-21)15(27)14(26)10(24)8-31-19-18(30)17(29)16(28)12(7-22)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=UICLUPNMBDSFKJ-BYLCTVQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391195 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391195 SCANS=35409 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391196 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(22)4-13(25)31-8-12-16(28)17(29)18(30)19(33-12)32-7-11(24)15(27)14(26)10(23)6-21/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17-,18+,19-/m0/s1 INCHIAUX=ZFBAOGFLLMLWOH-FOWKKETOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391196 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391196 SCANS=35410 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391198 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-12-15(28)16(29)17(30)19(32-12)33-18(11(25)7-22)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=HDQYLOUYVRULIT-OTLGVGKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391198 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391198 SCANS=35412 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391199 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-11(25)14(27)18(10(24)6-21)33-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12-,14-,15+,16+,17-,18-,19+/m1/s1 INCHIAUX=IVPSHHRVVKPMQS-UEOPXXLPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391199 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391199 SCANS=35413 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391200 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-16(29)12(7-22)32-19(17(18)30)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17-,18+,19+/m1/s1 INCHIAUX=NELIENIDKFZHIX-SHBVVLFCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391200 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391200 SCANS=35414 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391201 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-11(25)18(14(27)10(24)6-21)33-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=AODHCNNICZGNJX-OTLGVGKASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391201 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391201 SCANS=35415 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391203 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(26)31-12(8-23)15(28)18(10(25)6-21)33-19-17(30)16(29)14(27)11(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12+,14-,15-,16+,17-,18-,19-/m1/s1 INCHIAUX=BOYQZWUVODNZHD-IHYZLJSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391203 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391203 SCANS=35417 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391207 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-17(10(25)6-21)18(11(26)7-22)33-19-16(30)15(29)14(28)12(8-23)31-19/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14-,15-,16+,17+,18+,19-/m0/s1 INCHIAUX=GQBGADNINFVKAB-PPNKJDJTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391207 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391207 SCANS=35421 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391208 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@@H]1CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-12(7-22)32-19(17(30)16(18)29)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17-,18-,19+/m1/s1 INCHIAUX=DEKQVBFUGFOXEI-BIMZKKIQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391208 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391208 SCANS=35422 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391209 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(26)31-12(8-23)18(14(27)10(25)6-21)33-19-17(30)16(29)15(28)11(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19+/m0/s1 INCHIAUX=LWDJRMHRUZPCSW-ZUGFERBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391209 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391209 SCANS=35423 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391210 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-16(29)12(7-22)32-19(17(18)30)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17+,18-,19-/m0/s1 INCHIAUX=NELIENIDKFZHIX-RGXUEVGASA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391210 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391210 SCANS=35424 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391211 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(27)32-18-15(29)12(8-23)31-19(16(18)30)33-17(11(26)7-22)14(28)10(25)6-21/h9-12,14-19,21-26,28-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17+,18-,19+/m0/s1 INCHIAUX=WAOXDJVYFBQJPM-PEBVQPJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391211 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391211 SCANS=35425 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391212 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Maltitol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)31-8-11(25)18(14(27)10(24)6-21)33-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16-,17+,18+,19+/m0/s1 INCHIAUX=AODHCNNICZGNJX-ZUGFERBSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391212 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391212 SCANS=35426 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391213 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18-17(30)16(29)12(7-22)32-19(18)31-8-11(25)15(28)14(27)10(24)6-21/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11+,12+,14+,15+,16+,17-,18+,19-/m0/s1 INCHIAUX=WSVDIXHEMJIUOB-FOWKKETOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391213 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391213 SCANS=35427 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391214 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(25)32-11(6-21)15(27)14(26)10(24)8-31-19-18(30)17(29)16(28)12(7-22)33-19/h9-12,14-19,21-24,26-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16-,17+,18-,19+/m1/s1 INCHIAUX=UICLUPNMBDSFKJ-HWYCKQPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391214 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391214 SCANS=35428 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391216 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Isomalt (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(23)4-13(26)33-18(14(27)10(24)6-21)11(25)8-31-19-17(30)16(29)15(28)12(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12-,14-,15-,16+,17-,18-,19+/m1/s1 INCHIAUX=WZAWRZLQQBVXFM-GSFRBPSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391216 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391216 SCANS=35430 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391217 PEPMASS=488.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Lactitiol (known structural isomers: 35; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO INCHI=InChI=1S/C19H38NO13/c1-20(2,3)5-9(24)4-13(26)31-12(8-23)15(28)18(10(25)6-21)33-19-17(30)16(29)14(27)11(7-22)32-19/h9-12,14-19,21-25,27-30H,4-8H2,1-3H3/q+1/t9?,10-,11-,12+,14+,15-,16+,17-,18-,19+/m1/s1 INCHIAUX=BOYQZWUVODNZHD-AKQORCIVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391217 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391217 SCANS=35431 51.476379 1400.060059 61.8465 1328.910034 69.034119 1559.390015 69.652412 1537.25 79.608253 1587.77002 81.82518 1643.01001 83.736893 1824.790039 85.029121 1700.609985 92.548141 2326.870117 102.127777 3608.110107 121.39183 2129.169922 125.020271 5299.419922 130.15834 2458.080078 152.854507 2154.639893 162.111496 6616.680176 166.083176 53313.351562 178.832611 1989.25 184.093948 19831.179688 187.537292 1811.339966 221.809738 1933.790039 341.832611 2149.389893 346.10733 1801.180054 488.233124 9016.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391220 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known structural isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391220 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391220 SCANS=35434 57.034191 141212.5625 58.066212 141799.375 59.073792 45956.058594 60.08147 2799058.75 60.084068 48271.050781 61.029079 35739.640625 65.843742 18678.060547 70.145157 22252.830078 85.023407 44638.671875 85.028763 2626012.25 92.550568 31312.880859 101.27758 20946.900391 102.091423 2840197.25 103.03904 9032594.0 103.053139 61678.410156 121.049423 60311.070312 162.059875 32981.558594 162.076202 71997.648438 162.08371 259399.6875 162.111893 36865500.0 162.133774 185635.71875 162.140305 217025.28125 162.148392 95508.132812 END IONS BEGIN IONS TITLE=CCMSLIB00017391221 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=Carnitine (known structural isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391221 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391221 SCANS=35435 51.64447 1061.199951 60.09874 1067.800049 61.949081 979.75 63.70195 973.5 80.401894 1375.810059 88.426102 1332.76001 92.549294 2380.209961 102.091293 8135.430176 124.072983 2118.139893 125.020653 994517.875 125.035873 5686.160156 125.039787 8132.870117 125.044991 2005.069946 127.912086 1519.579956 143.031128 28501.869141 149.797256 1459.51001 157.349075 1460.72998 166.046738 5619.040039 169.108978 7399.350098 184.093811 364763.40625 184.130966 7435.180176 END IONS BEGIN IONS TITLE=CCMSLIB00017391222 PEPMASS=256.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-hydroxybenzaldehyde (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(C=O)=C\C=COC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H22NO4/c1-11(10-15)6-5-7-18-13(17)8-12(16)9-14(2,3)4/h5-7,10,12,16H,8-9H2,1-4H3/q+1/b7-5?,11-6+ INCHIAUX=OITPLOFSDXQANJ-UHYUDDSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391222 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391222 SCANS=35436 58.065571 1567.560059 59.07349 1122.369995 92.148163 1419.300049 92.548424 1715.180054 92.553398 1935.130005 95.049103 1143.310059 97.493492 1187.359985 106.974823 1174.430054 123.043694 2893.399902 137.025894 1461.780029 166.022476 1258.119995 169.04863 2808.800049 197.079483 1455.939941 256.152863 15554.69043 END IONS BEGIN IONS TITLE=CCMSLIB00017391223 PEPMASS=288.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-nonanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(CCCC)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C16H34NO3/c1-6-8-10-15(11-9-7-2)20-16(19)12-14(18)13-17(3,4)5/h14-15,18H,6-13H2,1-5H3/q+1 INCHIAUX=LCTIQUGBCUEYBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391223 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391223 SCANS=35437 53.58577 994.340027 54.7215 1059.5 56.03804 1054.73999 56.646671 1218.859985 57.07048 1842.719971 59.406792 997.77002 59.522091 966.940002 62.20182 1095.310059 70.065422 4725.450195 78.007507 1144.209961 81.070267 1325.47998 88.038834 1262.810059 88.071083 1691.780029 88.075981 22310.980469 90.976692 2183.540039 92.548889 2248.23999 95.726837 1170.089966 96.683319 1395.650024 104.653427 1363.27002 104.76683 1255.719971 106.086273 45029.300781 116.50898 1536.040039 129.112625 1201.380005 142.31636 1417.040039 145.475677 1492.630005 195.058792 1453.959961 203.020889 1662.170044 227.19989 14252.69043 247.176315 3799.060059 270.241516 4444.140137 288.251801 5883.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017391224 PEPMASS=326.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_syringaldehyde (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C16H24NO6/c1-17(2,3)9-12(19)8-15(20)23-16-13(21-4)6-11(10-18)7-14(16)22-5/h6-7,10,12,19H,8-9H2,1-5H3/q+1 INCHIAUX=MTXPCTLEMMCLBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391224 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391224 SCANS=35438 52.286888 1114.189941 52.392139 1183.280029 55.05476 4122.120117 56.171822 1177.199951 58.74575 1266.910034 63.858879 1432.609985 70.065437 2350.820068 71.043938 1799.709961 71.049713 134634.4375 71.053291 3136.919922 71.055443 2170.649902 73.065102 3965.52002 79.054527 1954.880005 88.07605 15754.94043 92.546654 2623.689941 92.552933 7321.390137 95.049156 3192.649902 105.033577 51852.761719 105.044197 2526.179932 115.778252 1377.859985 115.816689 1781.52002 117.054604 27162.039062 117.875069 1340.22998 122.059937 2197.75 123.043877 12129.879883 168.262161 1384.23999 177.090454 20376.449219 214.521606 1591.98999 242.107452 1399.949951 END IONS BEGIN IONS TITLE=CCMSLIB00017391225 PEPMASS=266.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-hydroxybenzaldehyde (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cccc(C=O)c1 INCHI=InChI=1S/C14H20NO4/c1-15(2,3)9-12(17)8-14(18)19-13-6-4-5-11(7-13)10-16/h4-7,10,12,17H,8-9H2,1-3H3/q+1 INCHIAUX=AFDJPBBXJMMDGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391225 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391225 SCANS=35439 51.02393 1933.619995 51.765541 1718.660034 53.039139 3893.5 53.517361 1552.359985 57.031731 3360.600098 57.03426 39298.25 57.870411 1897.920044 58.063438 2107.709961 58.06601 7482.720215 59.07373 2758.139893 60.07832 2116.790039 60.081501 125592.132812 60.084049 2546.100098 60.084579 4915.259766 63.430851 2089.330078 66.5336 2145.629883 74.097023 4675.879883 77.039574 6982.220215 79.054626 36904.71875 84.081253 18094.289062 85.009827 2855.889893 85.011726 5361.149902 85.015091 14426.410156 85.018066 43127.941406 85.020317 24376.449219 85.028793 5327321.5 85.037323 34277.929688 85.039467 35877.128906 85.042686 12406.769531 85.045433 5916.240234 85.048927 6302.490234 92.546967 2756.060059 92.55249 4959.009766 95.049278 25495.740234 103.039093 10162.730469 105.028137 11010.009766 105.033562 624397.3125 105.04171 2686.679932 105.045067 6649.549805 123.034523 4664.910156 123.043869 149289.828125 123.053093 4260.720215 129.078018 27870.650391 141.05365 2082.590088 143.280411 2051.929932 144.101471 187688.390625 151.823364 2141.320068 166.796844 2435.350098 182.195297 2006.48999 192.170624 1952.410034 194.183655 2211.939941 207.023666 7393.609863 207.064529 1118431.625 209.856552 2289.699951 230.986938 1979.780029 233.942993 2521.870117 240.378723 2347.969971 266.078491 10448.75 266.092773 6076.600098 266.137695 1343889.625 266.185303 6109.330078 266.196716 9243.570312 END IONS BEGIN IONS TITLE=CCMSLIB00017391227 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_(R)-(-)-methyl mandelate (known structural isomers: 1; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)CC(O)C[N+](C)(C)C)c1ccccc1 INCHI=InChI=1S/C16H24NO5/c1-17(2,3)11-13(18)10-14(19)22-15(16(20)21-4)12-8-6-5-7-9-12/h5-9,13,15,18H,10-11H2,1-4H3/q+1/t13?,15-/m1/s1 INCHIAUX=NMYLAKIZGZFQQL-AWKYBWMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391227 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391227 SCANS=35441 56.25193 1099.969971 85.024071 2261.0 85.028748 27499.330078 92.552193 2411.629883 105.033447 2488.139893 115.376411 1386.0 129.044556 2077.52002 129.054306 28925.150391 151.414658 1348.459961 182.754227 1291.560059 188.127747 1396.859985 310.165222 10566.650391 END IONS BEGIN IONS TITLE=CCMSLIB00017391228 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_(R)-(-)-methyl mandelate (known structural isomers: 1; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)CC(O)C[N+](C)(C)C)c1ccccc1 INCHI=InChI=1S/C16H24NO5/c1-17(2,3)11-13(18)10-14(19)22-15(16(20)21-4)12-8-6-5-7-9-12/h5-9,13,15,18H,10-11H2,1-4H3/q+1/t13?,15-/m1/s1 INCHIAUX=NMYLAKIZGZFQQL-AWKYBWMHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391228 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391228 SCANS=35442 54.217049 1195.439941 57.76804 1196.579956 63.269821 1290.400024 86.742798 1599.099976 91.006851 1313.77002 92.551491 2538.330078 95.04911 3898.389893 103.928047 1199.329956 104.539719 1251.160034 123.140259 1561.780029 139.310394 1414.339966 151.038483 96529.59375 151.048553 1240.01001 159.73912 1435.670044 166.861557 1461.5 179.069687 11142.129883 223.059097 34831.199219 251.09053 29300.210938 310.129059 2784.699951 310.163422 34553.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391229 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_methyl 4-hydroxyphenylacetate (known structural isomers: 1; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)CC(O)C[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H24NO5/c1-17(2,3)11-13(18)10-16(20)22-14-7-5-12(6-8-14)9-15(19)21-4/h5-8,13,18H,9-11H2,1-4H3/q+1 INCHIAUX=CHZKUTGFAAZMIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391229 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391229 SCANS=35443 56.25193 1099.969971 85.024071 2261.0 85.028748 27499.330078 92.552193 2411.629883 105.033447 2488.139893 115.376411 1386.0 129.044556 2077.52002 129.054306 28925.150391 151.414658 1348.459961 182.754227 1291.560059 188.127747 1396.859985 310.165222 10566.650391 END IONS BEGIN IONS TITLE=CCMSLIB00017391230 PEPMASS=310.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_methyl 4-hydroxyphenylacetate (known structural isomers: 1; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)CC(O)C[N+](C)(C)C)cc1 INCHI=InChI=1S/C16H24NO5/c1-17(2,3)11-13(18)10-16(20)22-14-7-5-12(6-8-14)9-15(19)21-4/h5-8,13,18H,9-11H2,1-4H3/q+1 INCHIAUX=CHZKUTGFAAZMIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391230 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391230 SCANS=35444 54.217049 1195.439941 57.76804 1196.579956 63.269821 1290.400024 86.742798 1599.099976 91.006851 1313.77002 92.551491 2538.330078 95.04911 3898.389893 103.928047 1199.329956 104.539719 1251.160034 123.140259 1561.780029 139.310394 1414.339966 151.038483 96529.59375 151.048553 1240.01001 159.73912 1435.670044 166.861557 1461.5 179.069687 11142.129883 223.059097 34831.199219 251.09053 29300.210938 310.129059 2784.699951 310.163422 34553.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391231 PEPMASS=288.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-nonanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C16H34NO3/c1-6-7-8-9-10-11-14(2)20-16(19)12-15(18)13-17(3,4)5/h14-15,18H,6-13H2,1-5H3/q+1 INCHIAUX=NOCCNCZWORTBED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391231 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391231 SCANS=35445 53.58577 994.340027 54.7215 1059.5 56.03804 1054.73999 56.646671 1218.859985 57.07048 1842.719971 59.406792 997.77002 59.522091 966.940002 62.20182 1095.310059 70.065422 4725.450195 78.007507 1144.209961 81.070267 1325.47998 88.038834 1262.810059 88.071083 1691.780029 88.075981 22310.980469 90.976692 2183.540039 92.548889 2248.23999 95.726837 1170.089966 96.683319 1395.650024 104.653427 1363.27002 104.76683 1255.719971 106.086273 45029.300781 116.50898 1536.040039 129.112625 1201.380005 142.31636 1417.040039 145.475677 1492.630005 195.058792 1453.959961 203.020889 1662.170044 227.19989 14252.69043 247.176315 3799.060059 270.241516 4444.140137 288.251801 5883.990234 END IONS BEGIN IONS TITLE=CCMSLIB00017391232 PEPMASS=364.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,6-di-tert-butyl-4-methylphenol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C(C)(C)C)c(OC(=O)CC(O)C[N+](C)(C)C)c(C(C)(C)C)c1 INCHI=InChI=1S/C22H38NO3/c1-15-11-17(21(2,3)4)20(18(12-15)22(5,6)7)26-19(25)13-16(24)14-23(8,9)10/h11-12,16,24H,13-14H2,1-10H3/q+1 INCHIAUX=BAXIBLUSOYGPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391232 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391232 SCANS=35446 51.438591 1057.170044 56.613369 1368.98999 57.070629 9785.19043 61.716148 1242.75 69.774094 1553.849976 70.101662 1143.030029 70.220978 1138.530029 72.842033 1408.02002 78.598877 1379.390015 89.377113 1259.25 90.46595 1626.910034 92.550949 4152.850098 105.069901 6537.540039 119.085213 2137.110107 132.720352 1510.97998 147.116364 5525.890137 161.131912 20142.099609 163.167206 1774.189941 175.14772 3616.090088 190.106155 1552.619995 195.218201 1680.859985 203.178802 7913.629883 305.211517 4142.339844 338.091034 1813.199951 364.283051 67240.0625 END IONS BEGIN IONS TITLE=CCMSLIB00017391235 PEPMASS=249.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-methylthio-1-propylamine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCCCNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C11H24N2O2S/c1-13(2,3)9-10(14)8-11(15)12-6-5-7-16-4/h10,14H,5-9H2,1-4H3/p+1 INCHIAUX=IXPAWMXTUJRZPR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391235 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391235 SCANS=35449 52.828911 968.47998 55.306301 1213.910034 60.081551 2531.330078 62.219151 1032.209961 62.990471 1495.23999 66.464973 1033.550049 77.005959 1761.699951 79.016006 1494.160034 86.060387 47640.179688 87.044167 3789.02002 87.063759 2366.580078 92.54718 3014.360107 92.552872 2320.98999 102.127838 118169.507812 102.133972 1749.819946 105.036972 51622.289062 105.069733 5599.549805 115.074783 2520.719971 116.078506 3619.570068 122.063271 1482.26001 122.096291 1829.22998 128.097366 2480.219971 128.106659 50188.089844 130.04921 4477.649902 130.064606 1418.199951 131.052795 4098.609863 132.080307 4168.850098 142.183151 1308.599976 143.117264 3701.52002 148.042175 105057.90625 148.051895 1333.430054 158.080826 2183.399902 159.082489 2103.790039 160.074814 14024.549805 175.086227 2293.370117 176.105148 1552.77002 185.164246 16102.570312 203.081161 14207.55957 206.116257 1724.920044 231.112122 2153.830078 249.109833 1839.680054 249.163025 12967.360352 END IONS BEGIN IONS TITLE=CCMSLIB00017391236 PEPMASS=246.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-aminobutanamide (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NC(=O)CCCN INCHI=InChI=1S/C11H23N3O3/c1-14(2,3)8-9(15)7-11(17)13-10(16)5-4-6-12/h9,15H,4-8,12H2,1-3H3/p+1 INCHIAUX=COKAYALNQXNDHW-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391236 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391236 SCANS=35450 50.33585 1424.349976 53.196522 1498.449951 54.377529 1337.069946 58.065842 3352.159912 59.3153 1486.910034 65.348137 1368.939941 66.000702 1327.650024 74.024193 8932.610352 84.044731 21842.210938 85.028671 31296.740234 85.048073 9540.519531 86.031967 10888.629883 86.0606 3472.350098 86.096848 2703.27002 92.549858 4137.0 101.070961 1967.540039 102.055054 284229.65625 103.052071 8320.709961 103.058296 91019.25 105.069771 1639.859985 126.091019 6990.299805 127.094429 5538.350098 129.091766 2023.469971 129.101883 100388.703125 129.111649 2139.72998 130.085876 104253.09375 144.080353 19656.019531 144.10141 239404.40625 144.113205 3901.399902 145.104935 272536.25 170.117493 3905.300049 171.120895 9070.990234 171.133759 1748.569946 173.090927 3793.679932 175.143478 135928.34375 186.148209 577268.875 186.181137 2981.530029 187.116272 10043.879883 187.151627 1720872.5 187.179214 13017.05957 187.186157 11926.0 187.196457 4175.899902 201.122574 126165.476562 245.612976 1784.219971 246.180679 110427.171875 246.224289 112538.023438 END IONS BEGIN IONS TITLE=CCMSLIB00017391239 PEPMASS=246.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-aminobutanamide (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCCC(N)=O INCHI=InChI=1S/C11H23N3O3/c1-14(2,3)8-9(15)7-11(17)13-6-4-5-10(12)16/h9,15H,4-8H2,1-3H3,(H2-,12,13,16,17)/p+1 INCHIAUX=OVKRUMHPJSAPOJ-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391239 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391239 SCANS=35453 50.33585 1424.349976 53.196522 1498.449951 54.377529 1337.069946 58.065842 3352.159912 59.3153 1486.910034 65.348137 1368.939941 66.000702 1327.650024 74.024193 8932.610352 84.044731 21842.210938 85.028671 31296.740234 85.048073 9540.519531 86.031967 10888.629883 86.0606 3472.350098 86.096848 2703.27002 92.549858 4137.0 101.070961 1967.540039 102.055054 284229.65625 103.052071 8320.709961 103.058296 91019.25 105.069771 1639.859985 126.091019 6990.299805 127.094429 5538.350098 129.091766 2023.469971 129.101883 100388.703125 129.111649 2139.72998 130.085876 104253.09375 144.080353 19656.019531 144.10141 239404.40625 144.113205 3901.399902 145.104935 272536.25 170.117493 3905.300049 171.120895 9070.990234 171.133759 1748.569946 173.090927 3793.679932 175.143478 135928.34375 186.148209 577268.875 186.181137 2981.530029 187.116272 10043.879883 187.151627 1720872.5 187.179214 13017.05957 187.186157 11926.0 187.196457 4175.899902 201.122574 126165.476562 245.612976 1784.219971 246.180679 110427.171875 246.224289 112538.023438 END IONS BEGIN IONS TITLE=CCMSLIB00017391240 PEPMASS=265.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_phenylethylamine (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C15H24N2O2/c1-17(2,3)12-14(18)11-15(19)16-10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/p+1 INCHIAUX=RJIBWACXHIRVMW-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391240 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391240 SCANS=35454 51.528358 5797.919922 59.049839 2489.360107 60.081421 3204.429932 77.039543 4475.330078 79.054626 11555.25 79.65535 1666.969971 84.044853 2205.030029 85.028809 9360.25 86.031982 2402.76001 86.097382 1757.160034 87.033333 2138.959961 92.548347 2411.47998 95.049469 3036.689941 98.060509 2970.870117 102.054993 19257.109375 102.091393 13865.110352 103.054451 12558.080078 105.055397 5022.370117 105.069931 860821.125 105.075333 16042.490234 105.081192 5193.189941 105.084122 4606.089844 105.729599 1591.5 111.091766 6709.149902 112.075859 2515.590088 119.021568 1678.780029 121.064377 3457.179932 122.096169 12355.629883 125.916672 1756.589966 128.106689 2527.169922 128.952393 1773.130005 148.041946 3040.149902 148.075241 4490.77002 155.998444 1674.040039 162.032181 1797.579956 166.983582 1733.130005 188.089249 3486.26001 188.106293 64119.050781 206.065125 5610.390137 206.076477 18728.609375 206.084442 13260.820312 206.116837 2535157.0 206.148849 12475.330078 206.157318 19459.570312 206.168549 6587.220215 206.180298 2796.129883 247.105957 1684.25 265.117279 22639.929688 265.190094 211986.875 END IONS BEGIN IONS TITLE=CCMSLIB00017391241 PEPMASS=231.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-methylbutylamine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H26N2O2/c1-6-10(2)8-13-12(16)7-11(15)9-14(3,4)5/h10-11,15H,6-9H2,1-5H3/p+1 INCHIAUX=LNUMZEZNZFXUHD-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391241 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391241 SCANS=35455 59.395191 1038.0 59.939308 1061.369995 71.049294 1664.599976 75.294891 1170.609985 80.990837 1131.680054 85.02861 2184.72998 86.701927 1309.449951 92.548027 1330.890015 95.211128 1131.719971 98.123306 1283.339966 112.075737 9574.330078 114.054787 7205.72998 124.039482 2105.98999 130.085907 41889.75 130.095444 2414.98999 154.121674 1714.51001 156.101013 1542.369995 163.946045 1431.349976 172.132523 204379.1875 205.508072 1146.569946 209.893372 1382.589966 231.205338 6864.419922 END IONS BEGIN IONS TITLE=CCMSLIB00017391242 PEPMASS=297.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_dopamine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H24N2O4/c1-17(2,3)10-12(18)9-15(21)16-7-6-11-4-5-13(19)14(20)8-11/h4-5,8,12,18H,6-7,9-10H2,1-3H3,(H2-,16,19,20,21)/p+1 INCHIAUX=TXTACWZXEOZVLK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391242 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391242 SCANS=35456 66.90361 1392.72998 68.688148 1486.819946 86.060364 1502.26001 91.054466 2132.689941 92.547577 2610.830078 92.553337 3016.25 93.069878 3965.040039 95.726929 1223.22998 103.053413 1616.459961 112.050339 6127.700195 121.064598 85159.398438 121.07354 3378.26001 130.04921 4034.080078 138.090637 4558.919922 140.081207 7579.580078 149.096054 4504.379883 158.079681 1998.339966 165.054123 2437.719971 180.1008 5642.339844 182.080765 5254.450195 193.085464 23077.509766 208.13205 13061.049805 210.111481 19606.960938 224.090668 12190.400391 252.122009 69582.710938 275.48288 1606.349976 315.978973 1503.130005 END IONS BEGIN IONS TITLE=CCMSLIB00017391315 PEPMASS=260.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_heptanol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30NO3/c1-5-6-7-8-9-10-18-14(17)11-13(16)12-15(2,3)4/h13,16H,5-12H2,1-4H3/q+1 INCHIAUX=UCNFFAGPLVZZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391315 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391315 SCANS=35529 50.350601 1045.089966 51.89407 1066.810059 57.07066 6839.149902 57.833801 989.630005 60.081242 1937.599976 74.720772 1060.77002 79.872231 1422.02002 80.789108 1348.359985 85.024887 1213.569946 85.028748 12813.719727 85.167824 1178.319946 92.547432 2001.97998 92.552658 1842.180054 100.075218 1269.829956 102.091217 2632.399902 103.039078 83138.15625 103.045532 1541.949951 105.48864 1396.959961 121.048927 2372.129883 121.447693 1274.420044 125.096077 1876.01001 143.105957 2633.850098 150.040253 1130.900024 162.111313 2107.959961 168.247269 1202.540039 229.98085 1268.930054 260.220978 88633.273438 271.536377 1360.329956 END IONS BEGIN IONS TITLE=CCMSLIB00017391316 PEPMASS=260.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_heptanol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30NO3/c1-5-6-7-8-9-10-18-14(17)11-13(16)12-15(2,3)4/h13,16H,5-12H2,1-4H3/q+1 INCHIAUX=UCNFFAGPLVZZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391316 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391316 SCANS=35530 52.782249 1132.859985 59.127022 1076.660034 60.08131 4249.740234 74.10994 1288.869995 84.926804 1097.650024 85.028687 4295.220215 92.549004 1402.77002 102.09127 3371.370117 103.032898 2099.360107 103.039124 36088.640625 107.988297 1247.109985 162.111877 47337.199219 166.846329 1321.97998 194.216446 1461.089966 199.689194 1331.469971 209.568268 1177.280029 225.988922 1241.670044 260.19339 1909.27002 260.221069 43518.730469 275.209351 1352.380005 END IONS BEGIN IONS TITLE=CCMSLIB00017391317 PEPMASS=470.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_behenyl-alcohol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C29H60NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-29(32)26-28(31)27-30(2,3)4/h28,31H,5-27H2,1-4H3/q+1 INCHIAUX=NCIIJIFSMOZIEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391317 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391317 SCANS=35531 51.311699 1571.52002 52.270081 3643.320068 52.272709 29150.660156 52.34634 1569.300049 56.845119 1420.790039 57.0341 4549.72998 57.070621 29664.130859 60.081551 9763.410156 60.08395 1849.530029 62.577309 1618.719971 71.086128 20949.099609 85.028763 63568.199219 85.101547 15324.469727 86.09713 3882.530029 89.248077 1664.380005 92.551567 17247.650391 100.112053 2380.51001 102.091316 18077.089844 103.039062 309558.6875 116.053017 1917.640015 121.04924 4995.549805 134.707062 1808.959961 144.064636 2064.800049 144.137909 17641.960938 154.312744 1905.599976 162.111923 12484.370117 166.7509 1834.069946 172.114471 3903.570068 206.217117 2196.22998 311.85434 1836.680054 470.454041 558698.9375 END IONS BEGIN IONS TITLE=CCMSLIB00017391318 PEPMASS=232.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-pentanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H26NO3/c1-5-6-7-8-16-12(15)9-11(14)10-13(2,3)4/h11,14H,5-10H2,1-4H3/q+1 INCHIAUX=AGQRPONHADQAIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391318 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391318 SCANS=35532 52.326962 1076.209961 53.195351 1114.449951 54.02523 1126.680054 54.152489 1118.280029 55.194271 947.140015 56.314449 1190.280029 56.44804 1069.969971 57.03421 3156.629883 58.57365 1012.179993 60.081532 6845.600098 60.08395 975.099976 68.840813 1295.310059 70.266853 1165.670044 71.086098 4006.409912 85.023567 2359.330078 85.028793 60223.558594 85.034027 1492.890015 92.551773 2954.790039 98.84549 1640.819946 102.091599 11397.400391 103.039108 432685.09375 103.053253 3650.419922 118.918266 1432.25 121.04921 9850.540039 131.068588 2566.419922 141.482437 1364.650024 155.104584 1524.449951 162.111771 11255.94043 173.116684 22788.810547 229.195175 1422.949951 232.091949 8495.75 232.189926 523265.78125 232.237488 3155.77002 252.779541 1664.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017391319 PEPMASS=260.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-heptanol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30NO3/c1-6-7-8-9-12(2)18-14(17)10-13(16)11-15(3,4)5/h12-13,16H,6-11H2,1-5H3/q+1 INCHIAUX=YXIKCIMMKFCLEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391319 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391319 SCANS=35533 50.350601 1045.089966 51.89407 1066.810059 57.07066 6839.149902 57.833801 989.630005 60.081242 1937.599976 74.720772 1060.77002 79.872231 1422.02002 80.789108 1348.359985 85.024887 1213.569946 85.028748 12813.719727 85.167824 1178.319946 92.547432 2001.97998 92.552658 1842.180054 100.075218 1269.829956 102.091217 2632.399902 103.039078 83138.15625 103.045532 1541.949951 105.48864 1396.959961 121.048927 2372.129883 121.447693 1274.420044 125.096077 1876.01001 143.105957 2633.850098 150.040253 1130.900024 162.111313 2107.959961 168.247269 1202.540039 229.98085 1268.930054 260.220978 88633.273438 271.536377 1360.329956 END IONS BEGIN IONS TITLE=CCMSLIB00017391320 PEPMASS=260.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-heptanol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30NO3/c1-6-7-8-9-12(2)18-14(17)10-13(16)11-15(3,4)5/h12-13,16H,6-11H2,1-5H3/q+1 INCHIAUX=YXIKCIMMKFCLEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391320 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391320 SCANS=35534 52.782249 1132.859985 59.127022 1076.660034 60.08131 4249.740234 74.10994 1288.869995 84.926804 1097.650024 85.028687 4295.220215 92.549004 1402.77002 102.09127 3371.370117 103.032898 2099.360107 103.039124 36088.640625 107.988297 1247.109985 162.111877 47337.199219 166.846329 1321.97998 194.216446 1461.089966 199.689194 1331.469971 209.568268 1177.280029 225.988922 1241.670044 260.19339 1909.27002 260.221069 43518.730469 275.209351 1352.380005 END IONS BEGIN IONS TITLE=CCMSLIB00017391321 PEPMASS=302.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-decanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H36NO3/c1-6-7-8-9-10-11-12-15(2)21-17(20)13-16(19)14-18(3,4)5/h15-16,19H,6-14H2,1-5H3/q+1 INCHIAUX=PWEWMWIECDCASR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391321 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391321 SCANS=35535 54.69062 1240.140015 56.988621 1311.810059 58.155041 1161.02002 60.081211 5276.120117 61.373341 1174.76001 61.446831 1222.579956 67.085953 1103.699951 84.118149 1610.459961 85.028587 4979.009766 85.101143 1428.72998 86.592056 1234.859985 92.552048 1889.459961 93.308533 1289.780029 102.091309 3618.459961 103.032883 2292.219971 103.039093 30141.0 162.09848 2861.800049 162.111847 37450.640625 231.845596 1388.189941 302.234314 2650.679932 302.267578 37803.210938 303.964935 1468.189941 END IONS BEGIN IONS TITLE=CCMSLIB00017391322 PEPMASS=246.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-hexanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H28NO3/c1-6-7-8-11(2)17-13(16)9-12(15)10-14(3,4)5/h11-12,15H,6-10H2,1-5H3/q+1 INCHIAUX=MNPWPMNRNQXEHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391322 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391322 SCANS=35536 56.959179 1110.609985 58.345779 1127.949951 60.081379 1508.609985 69.245323 1272.930054 76.022003 1238.380005 85.028778 21576.960938 85.101433 2553.469971 92.551903 4667.049805 102.091217 3578.47998 103.039078 151595.96875 103.044853 1927.969971 103.049477 1941.540039 121.049232 3852.199951 127.065338 1141.219971 156.62175 1353.910034 162.111359 6656.859863 187.132614 2489.050049 241.754028 1436.22998 246.13414 2615.26001 246.205475 181317.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017391323 PEPMASS=246.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-methyl-3-pentanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)CC(O)C[N+](C)(C)C)C(C)C INCHI=InChI=1S/C13H28NO3/c1-7-12(10(2)3)17-13(16)8-11(15)9-14(4,5)6/h10-12,15H,7-9H2,1-6H3/q+1 INCHIAUX=MHGXNBQUPOKECZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391323 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391323 SCANS=35537 56.959179 1110.609985 58.345779 1127.949951 60.081379 1508.609985 69.245323 1272.930054 76.022003 1238.380005 85.028778 21576.960938 85.101433 2553.469971 92.551903 4667.049805 102.091217 3578.47998 103.039078 151595.96875 103.044853 1927.969971 103.049477 1941.540039 121.049232 3852.199951 127.065338 1141.219971 156.62175 1353.910034 162.111359 6656.859863 187.132614 2489.050049 241.754028 1436.22998 246.13414 2615.26001 246.205475 181317.984375 END IONS BEGIN IONS TITLE=CCMSLIB00017391324 PEPMASS=298.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,4-decadien-1-ol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H32NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h9-12,16,19H,5-8,13-15H2,1-4H3/q+1 INCHIAUX=QCMDSHPUUYIWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391324 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391324 SCANS=35538 55.054829 1204.349976 60.081551 8978.55957 67.054832 8359.830078 81.070251 8169.669922 85.028473 5750.160156 90.966209 1302.359985 91.099876 1236.810059 92.128502 1229.660034 92.546654 1485.170044 92.551559 2498.780029 93.545227 1205.310059 95.085701 7538.910156 102.09127 7802.990234 103.038963 19911.150391 106.497643 1319.540039 162.111801 132301.5625 162.123215 2050.689941 169.188446 1442.050049 256.595367 1413.939941 257.098145 1743.140015 298.235931 17411.019531 307.45285 1457.839966 END IONS BEGIN IONS TITLE=CCMSLIB00017391325 PEPMASS=330.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-dodecanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C19H40NO3/c1-6-7-8-9-10-11-12-13-14-17(2)23-19(22)15-18(21)16-20(3,4)5/h17-18,21H,6-16H2,1-5H3/q+1 INCHIAUX=BNXGINQPGWDDML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391325 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391325 SCANS=35539 52.55687 1107.079956 52.796291 1184.219971 60.078819 1028.599976 60.081459 9467.389648 62.73724 1204.560059 63.328079 1187.76001 67.460732 1488.430054 85.028687 13451.259766 92.548271 3463.550049 98.984306 2191.050049 102.091423 7763.660156 103.03196 1981.170044 103.03907 72117.59375 103.044296 1074.150024 103.046097 2412.530029 117.659431 1516.790039 151.892212 1439.98999 152.991928 1411.099976 162.111877 82912.132812 170.943405 1501.329956 180.797684 1851.23999 242.854553 1530.280029 278.863373 1862.589966 330.299194 90779.179688 344.133728 1478.880005 END IONS BEGIN IONS TITLE=CCMSLIB00017391326 PEPMASS=230.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-methyl-2-butaen-1-ol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H24NO3/c1-10(2)6-7-16-12(15)8-11(14)9-13(3,4)5/h6,11,14H,7-9H2,1-5H3/q+1 INCHIAUX=JELYLSCDJLWTJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391326 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391326 SCANS=35540 56.284409 1200.390015 58.065739 2145.790039 60.07872 2549.590088 60.081509 36000.671875 62.658051 1178.670044 69.070473 10770.019531 77.144203 1077.790039 85.028748 27064.970703 92.548309 3161.899902 92.554291 2477.060059 102.091476 31005.039062 102.09816 1690.829956 103.039078 101294.046875 103.046066 3487.389893 111.444893 1315.619995 121.049339 2133.699951 144.101395 1961.72998 162.111908 652866.5625 162.139511 4005.209961 162.156738 1500.579956 230.17421 95889.71875 230.191544 1917.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017391327 PEPMASS=232.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2-butene-1,4-diol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCC=CCO INCHI=InChI=1S/C11H22NO4/c1-12(2,3)9-10(14)8-11(15)16-7-5-4-6-13/h4-5,10,13-14H,6-9H2,1-3H3/q+1 INCHIAUX=TWDBIPQXYMUEON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391327 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391327 SCANS=35541 82.057579 1056.030029 85.028763 35552.75 92.549789 3250.360107 97.084023 1066.060059 100.075668 1628.910034 107.329277 1054.030029 108.070038 1040.930054 113.059631 46516.410156 126.739517 1288.119995 156.122528 1203.51001 173.080231 7020.720215 232.153152 26195.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391328 PEPMASS=230.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-methyl-3-buten-2-ol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CC(C)(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H24NO3/c1-7-12(2,3)16-11(15)8-10(14)9-13(4,5)6/h7,10,14H,1,8-9H2,2-6H3/q+1 INCHIAUX=ZZJPJQCXFPWFTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391328 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391328 SCANS=35542 56.284409 1200.390015 58.065739 2145.790039 60.07872 2549.590088 60.081509 36000.671875 62.658051 1178.670044 69.070473 10770.019531 77.144203 1077.790039 85.028748 27064.970703 92.548309 3161.899902 92.554291 2477.060059 102.091476 31005.039062 102.09816 1690.829956 103.039078 101294.046875 103.046066 3487.389893 111.444893 1315.619995 121.049339 2133.699951 144.101395 1961.72998 162.111908 652866.5625 162.139511 4005.209961 162.156738 1500.579956 230.17421 95889.71875 230.191544 1917.339966 END IONS BEGIN IONS TITLE=CCMSLIB00017391329 PEPMASS=266.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-ethylphenol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H24NO3/c1-5-12-8-6-7-9-14(12)19-15(18)10-13(17)11-16(2,3)4/h6-9,13,17H,5,10-11H2,1-4H3/q+1 INCHIAUX=PWMWEDFVVCVCKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391329 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391329 SCANS=35543 51.774441 4052.73999 52.547649 3252.98999 53.039219 3250.169922 56.31506 2816.219971 56.69828 2768.969971 57.034069 6764.549805 58.06625 4440.109863 60.08149 22732.449219 66.542213 4604.120117 69.033813 3552.370117 77.03965 4170.910156 79.054688 59397.050781 83.543961 3309.26001 85.028793 129582.703125 87.044388 8403.469727 91.054489 13643.5 92.552483 7734.47998 93.069679 4037.850098 95.043213 4240.580078 95.049339 70310.421875 102.091454 71130.179688 103.038971 5972.569824 103.05439 73323.351562 105.044724 6295.970215 105.069946 415336.25 105.076042 5240.540039 105.077423 6488.350098 107.048698 7466.660156 117.070007 8763.240234 119.049088 33705.148438 119.085083 16746.070312 121.056358 5506.52002 121.064682 111394.578125 123.080231 120365.523438 123.089371 4776.390137 132.056931 5008.930176 133.064255 37922.878906 133.10051 9196.299805 135.079926 9957.230469 147.079956 171796.65625 149.059311 51138.609375 160.050964 14755.320312 161.059021 31497.099609 161.095474 54114.710938 161.506592 3311.820068 165.090424 34236.039062 165.709366 3441.439941 165.725861 3919.850098 171.056793 3775.72998 175.042755 3517.780029 177.139084 3517.850098 179.069565 6368.859863 189.090424 146019.53125 207.059692 15178.139648 207.100861 2061840.0 207.140869 14407.790039 238.134476 5105.689941 266.115448 12598.549805 266.174072 2092857.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391330 PEPMASS=330.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_lauryl-alcohol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C19H40NO3/c1-5-6-7-8-9-10-11-12-13-14-15-23-19(22)16-18(21)17-20(2,3)4/h18,21H,5-17H2,1-4H3/q+1 INCHIAUX=SGWIISALSQKWPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391330 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391330 SCANS=35544 52.55687 1107.079956 52.796291 1184.219971 60.078819 1028.599976 60.081459 9467.389648 62.73724 1204.560059 63.328079 1187.76001 67.460732 1488.430054 85.028687 13451.259766 92.548271 3463.550049 98.984306 2191.050049 102.091423 7763.660156 103.03196 1981.170044 103.03907 72117.59375 103.044296 1074.150024 103.046097 2412.530029 117.659431 1516.790039 151.892212 1439.98999 152.991928 1411.099976 162.111877 82912.132812 170.943405 1501.329956 180.797684 1851.23999 242.854553 1530.280029 278.863373 1862.589966 330.299194 90779.179688 344.133728 1478.880005 END IONS BEGIN IONS TITLE=CCMSLIB00017391331 PEPMASS=232.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-methyl-2-butanol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C(C)OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C12H26NO3/c1-9(2)10(3)16-12(15)7-11(14)8-13(4,5)6/h9-11,14H,7-8H2,1-6H3/q+1 INCHIAUX=LFIZFSHOLCGBJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391331 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391331 SCANS=35545 52.326962 1076.209961 53.195351 1114.449951 54.02523 1126.680054 54.152489 1118.280029 55.194271 947.140015 56.314449 1190.280029 56.44804 1069.969971 57.03421 3156.629883 58.57365 1012.179993 60.081532 6845.600098 60.08395 975.099976 68.840813 1295.310059 70.266853 1165.670044 71.086098 4006.409912 85.023567 2359.330078 85.028793 60223.558594 85.034027 1492.890015 92.551773 2954.790039 98.84549 1640.819946 102.091599 11397.400391 103.039108 432685.09375 103.053253 3650.419922 118.918266 1432.25 121.04921 9850.540039 131.068588 2566.419922 141.482437 1364.650024 155.104584 1524.449951 162.111771 11255.94043 173.116684 22788.810547 229.195175 1422.949951 232.091949 8495.75 232.189926 523265.78125 232.237488 3155.77002 252.779541 1664.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017391409 PEPMASS=244.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-hexen-1-ol (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H26NO3/c1-5-6-7-8-9-17-13(16)10-12(15)11-14(2,3)4/h5,12,15H,1,6-11H2,2-4H3/q+1 INCHIAUX=GFDAZLNGIUORRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391409 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391409 SCANS=35623 51.27113 1072.97998 52.69672 1086.75 53.725609 1177.5 55.05489 2791.699951 57.03392 5095.589844 58.065899 7008.600098 59.073601 1452.180054 60.081329 4895.290039 69.070312 2941.969971 71.049667 1689.390015 72.081253 7175.609863 73.028809 1485.900024 82.065292 2231.280029 83.085663 2129.429932 85.028748 130595.609375 85.034157 3337.72998 86.031914 2933.780029 89.184013 1362.51001 90.091637 6688.080078 92.547684 1516.469971 92.55265 3088.75 93.070236 2275.360107 97.064598 2048.300049 97.101212 2579.379883 102.091148 4986.100098 103.039001 42484.480469 105.936172 1432.030029 110.096252 1518.369995 111.080353 2231.340088 122.166687 1300.829956 127.074944 1299.73999 129.018173 1830.73999 129.054276 118902.679688 129.062195 1911.099976 130.057846 3426.800049 138.332977 1331.310059 139.074951 4907.379883 144.102112 7780.660156 152.852036 1299.790039 156.102051 1304.180054 157.085312 4107.540039 158.783417 1400.26001 162.111496 3552.290039 163.637054 4200.220215 169.572739 5015.060059 185.116745 15567.0 186.18454 2064.070068 187.060333 1855.369995 193.174438 9936.200195 193.676041 1664.76001 198.220764 41892.601562 199.109039 2492.73999 199.223663 2378.370117 200.200043 6217.25 202.179474 6949.089844 212.238281 1661.150024 214.216217 3072.330078 222.176743 1572.640015 242.24678 150638.84375 243.250061 11602.400391 243.666153 1901.880005 244.125397 5448.200195 244.189713 255096.09375 244.627686 1652.400024 244.69136 34000.210938 282.24173 3944.409912 300.251831 30530.619141 300.283569 2465.030029 301.253906 2500.389893 326.267761 28332.630859 327.269562 2509.23999 341.314575 2119.159912 344.279694 4215.25 359.279663 2670.439941 359.325348 82302.507812 359.359436 1532.609985 360.329102 10639.160156 421.940979 1674.680054 428.299957 2020.349976 495.297119 1624.099976 END IONS BEGIN IONS TITLE=CCMSLIB00017391410 PEPMASS=244.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-hexen-1-ol (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H26NO3/c1-5-6-7-8-9-17-13(16)10-12(15)11-14(2,3)4/h5,12,15H,1,6-11H2,2-4H3/q+1 INCHIAUX=GFDAZLNGIUORRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391410 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391410 SCANS=35624 52.043629 1201.530029 55.054989 27289.490234 57.034111 2511.540039 58.06591 3249.23999 59.073681 1699.449951 60.081341 4566.339844 62.75235 1143.829956 69.070412 2646.899902 72.081261 2996.610107 83.085876 24964.119141 84.080933 1951.040039 85.028732 39654.871094 86.096703 2395.050049 92.547798 1762.0 92.552788 3155.26001 98.096687 3006.100098 102.091347 8835.740234 102.12764 3764.48999 103.039062 209693.1875 121.049377 3898.040039 147.028107 3846.709961 156.101486 2419.699951 162.112015 7578.180176 175.059616 2313.679932 226.216095 10063.530273 235.102798 1429.650024 244.169617 6191.890137 244.190445 278313.21875 244.227005 88994.101562 244.263351 49780.570312 254.211136 3325.169922 255.987854 1424.209961 258.943207 1289.569946 END IONS BEGIN IONS TITLE=CCMSLIB00017391411 PEPMASS=306.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_7-hydroxycoumarine (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C16H20NO5/c1-17(2,3)10-12(18)8-16(20)21-13-6-4-11-5-7-15(19)22-14(11)9-13/h4-7,9,12,18H,8,10H2,1-3H3/q+1 INCHIAUX=WERSWGHPBXSHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391411 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391411 SCANS=35625 57.03418 12238.900391 58.065811 3484.169922 59.073601 3527.300049 60.081501 32688.220703 67.816803 2223.469971 68.997673 13881.240234 76.532097 3158.209961 85.023422 2768.639893 85.028732 113173.671875 85.032669 1640.48999 85.034142 2538.540039 89.039169 7465.399902 91.054367 12055.94043 92.550667 5148.470215 95.049362 3144.120117 102.091423 92528.703125 103.038963 4373.529785 107.049301 14860.620117 117.033173 10499.30957 117.069603 3021.030029 119.049011 28288.330078 129.069489 5417.859863 131.04892 3528.350098 133.064163 3027.51001 135.043365 12546.110352 144.101349 4079.169922 145.027786 8586.80957 145.064362 6187.279785 155.094482 2746.699951 157.06395 4373.689941 159.043701 21118.580078 161.058441 2684.679932 163.010101 5620.569824 163.038345 889066.75 163.116257 2565.620117 170.117432 3772.75 173.058899 20190.800781 175.038773 3478.439941 187.038193 27047.310547 189.017929 4271.950195 201.053818 28091.869141 205.048843 6042.759766 229.048706 85219.960938 229.067978 1816.810059 247.006805 5974.200195 247.059128 865130.5 247.129761 3168.77002 291.156555 3619.01001 306.132202 1335195.5 306.170563 3619.02002 310.734406 2470.139893 END IONS BEGIN IONS TITLE=CCMSLIB00017391412 PEPMASS=242.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-hexyn-1-ol (known structural isomers: 0; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H24NO3/c1-5-6-7-8-9-17-13(16)10-12(15)11-14(2,3)4/h1,12,15H,6-11H2,2-4H3/q+1 INCHIAUX=OHLOZQCTRNWDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391412 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391412 SCANS=35626 50.779831 1027.089966 51.939831 1158.26001 53.039131 3682.959961 54.071369 1294.920044 57.033909 1709.800049 58.0658 7699.910156 59.07349 2422.51001 60.081211 5341.569824 60.083851 1299.290039 62.01318 1038.069946 72.081146 1856.589966 79.054657 58030.851562 81.033669 3861.47998 81.070259 129706.390625 81.074623 1592.040039 82.065247 4793.009766 84.080673 1639.790039 85.02874 38712.78125 86.096802 12393.30957 92.178627 1398.72998 92.548714 2382.860107 93.036621 1220.189941 95.048927 4614.080078 96.080887 2049.570068 96.158203 1383.640015 100.112244 12095.179688 102.091408 11397.330078 103.039047 119671.882812 103.045609 2612.929932 105.891991 1547.609985 110.096107 9470.620117 111.104691 6604.47998 113.023087 3112.800049 121.049217 3158.419922 123.043617 2117.419922 125.251961 1462.640015 143.069489 1426.040039 144.101074 3205.73999 154.084946 2201.48999 155.093552 19453.220703 156.097168 2508.189941 162.112213 11807.280273 165.090195 4209.25 170.117096 14534.19043 170.189346 2256.850098 171.119675 2104.050049 183.100494 2692.5 183.160843 2923.030029 184.205704 1566.800049 205.660522 1572.25 213.171921 1888.609985 220.160904 2120.389893 228.231003 3763.169922 242.143967 1410.609985 242.173798 380758.3125 242.241516 2041.140015 242.694229 2315.050049 246.242081 4754.77002 254.209793 4788.259766 255.214066 2194.870117 END IONS BEGIN IONS TITLE=CCMSLIB00017391413 PEPMASS=242.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-hexyn-1-ol (known structural isomers: 0; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H24NO3/c1-5-6-7-8-9-17-13(16)10-12(15)11-14(2,3)4/h1,12,15H,6-11H2,2-4H3/q+1 INCHIAUX=OHLOZQCTRNWDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391413 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391413 SCANS=35627 51.572441 934.869995 52.04324 968.299988 58.065849 11942.849609 59.07362 6364.709961 64.312851 1121.800049 75.519928 1474.380005 78.784447 1102.630005 80.427177 1222.180054 82.065369 1186.52002 85.028549 1148.01001 92.550003 2553.139893 97.851868 1218.160034 102.127861 32704.849609 103.125168 1793.819946 103.131088 29987.0 110.096069 2927.790039 140.156677 1401.339966 140.16687 1334.849976 144.101486 95544.421875 144.110626 1776.619995 155.093399 3601.699951 170.116531 1942.709961 184.094452 2264.179932 242.174026 82458.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391414 PEPMASS=242.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-hexyn-1-ol (known structural isomers: 0; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C13H24NO3/c1-5-6-7-8-9-17-13(16)10-12(15)11-14(2,3)4/h1,12,15H,6-11H2,2-4H3/q+1 INCHIAUX=OHLOZQCTRNWDON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391414 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391414 SCANS=35628 58.065899 10173.919922 59.073528 4298.290039 69.227669 1031.829956 81.070152 5809.75 82.065353 2337.76001 85.028748 15697.679688 85.078377 1082.469971 90.744614 1156.859985 92.551773 2463.139893 110.096046 3665.820068 111.104248 1456.0 116.483238 1373.140015 134.081177 1537.920044 144.101456 96518.492188 144.110352 1384.27002 144.113403 1398.72998 155.093857 6847.259766 165.906189 1484.109985 170.117157 3145.25 200.971283 1341.550049 242.173996 137137.3125 254.211594 2365.080078 END IONS BEGIN IONS TITLE=CCMSLIB00017391415 PEPMASS=300.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_L-menthol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-12(2)15-8-7-13(3)9-16(15)21-17(20)10-14(19)11-18(4,5)6/h12-16,19H,7-11H2,1-6H3/q+1/t13-,14?,15+,16-/m1/s1 INCHIAUX=YMLCJFCPXSPQMG-HEWHGDCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391415 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391415 SCANS=35629 55.054741 5532.439941 55.893921 1123.619995 57.070358 2294.25 58.065849 58818.539062 58.068729 3122.76001 59.073662 12337.509766 60.081341 3496.590088 64.818314 1263.699951 69.070221 4643.939941 74.111526 1724.459961 77.355072 1336.459961 78.038651 1462.5 83.085876 9443.790039 85.023537 2307.01001 85.028763 86916.421875 85.033211 1051.589966 85.034126 1479.51001 87.178802 1346.060059 88.66993 1616.589966 92.549309 4118.169922 96.614288 1531.939941 97.101242 5333.080078 112.334671 1539.52002 113.447838 1740.400024 129.10199 7596.850098 135.142441 1432.130005 144.101425 16324.969727 157.157272 2001.569946 184.169022 22497.880859 229.227081 13784.700195 245.796829 1464.140015 300.252014 351958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391416 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_L-menthol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-12(2)15-8-7-13(3)9-16(15)21-17(20)10-14(19)11-18(4,5)6/h12-16,19H,7-11H2,1-6H3/q+1/t13-,14?,15+,16-/m1/s1 INCHIAUX=YMLCJFCPXSPQMG-HEWHGDCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391416 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391416 SCANS=35630 53.968021 1195.119995 54.815899 1163.939941 58.0658 11509.179688 59.073479 2440.580078 72.081123 4469.220215 87.395889 1244.459961 89.018547 2425.25 89.023659 34491.738281 89.240189 1202.910034 92.551208 3252.5 95.302643 1289.890015 112.038658 1785.560059 117.054329 8014.240234 126.747131 1737.930054 138.08902 1507.25 144.1017 3217.330078 160.418365 1391.430054 206.82164 1308.920044 252.44133 1571.140015 264.241974 2127.25 286.237122 3109.840088 300.21701 2459.949951 300.252045 81130.203125 300.283478 3292.820068 300.754089 20657.150391 424.378479 8920.80957 438.391754 3882.120117 483.449402 15812.099609 484.450836 3306.530029 499.3125 1463.140015 542.439087 3124.570068 END IONS BEGIN IONS TITLE=CCMSLIB00017391417 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_L-menthol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-12(2)15-8-7-13(3)9-16(15)21-17(20)10-14(19)11-18(4,5)6/h12-16,19H,7-11H2,1-6H3/q+1/t13-,14?,15+,16-/m1/s1 INCHIAUX=YMLCJFCPXSPQMG-HEWHGDCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391417 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391417 SCANS=35631 52.303181 1134.290039 55.054729 4809.859863 56.985519 1109.01001 60.08123 1169.050049 64.053062 1089.849976 64.6828 1186.819946 65.691689 1257.829956 68.318092 1293.300049 69.070343 3837.98999 76.656288 1260.050049 81.668518 1400.27002 83.085983 8140.930176 85.028664 10947.44043 92.549133 3431.370117 92.554329 1397.969971 97.10096 3964.449951 97.651176 1579.579956 102.091164 2302.02002 103.039017 70121.9375 103.046066 2952.590088 135.2939 1509.77002 162.111679 3987.01001 166.801361 1513.099976 207.075867 1319.160034 229.644272 1294.449951 263.827698 1313.76001 265.101196 1332.290039 268.427094 1275.439941 300.217316 3356.5 300.251953 106429.242188 300.287567 1575.699951 301.881317 1605.119995 END IONS BEGIN IONS TITLE=CCMSLIB00017391418 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_L-menthol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-12(2)15-8-7-13(3)9-16(15)21-17(20)10-14(19)11-18(4,5)6/h12-16,19H,7-11H2,1-6H3/q+1/t13-,14?,15+,16-/m1/s1 INCHIAUX=YMLCJFCPXSPQMG-HEWHGDCOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391418 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391418 SCANS=35632 52.417301 1017.849976 55.05479 1955.060059 56.261829 1285.48999 58.06559 4367.140137 59.073502 1473.699951 69.070396 1392.910034 72.081192 4658.02002 83.085876 4647.52002 89.023582 2198.709961 92.550056 3390.330078 97.101707 1673.959961 102.374168 1275.380005 108.091461 2072.26001 112.051651 2743.409912 113.059418 6077.069824 140.597366 1365.380005 144.101471 4575.689941 156.101456 19561.330078 176.697281 1279.050049 189.852951 1390.410034 204.15683 1279.579956 215.174179 12363.490234 255.235809 3369.879883 300.252136 70080.726562 300.754639 15848.519531 312.255524 1626.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017391419 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-buten-1-ol (known structural isomers: 2; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C11H22NO3/c1-5-6-7-15-11(14)8-10(13)9-12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/q+1 INCHIAUX=GLUZXHMTDZJTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391419 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391419 SCANS=35633 53.088539 982.929993 58.065861 135123.25 58.068722 3041.5 58.070068 2634.560059 58.783878 1116.459961 59.07103 2533.449951 59.073669 31411.0 60.748341 1129.719971 63.166721 1317.939941 73.065163 4306.859863 85.028847 1898.97998 92.548683 2316.889893 92.860947 1244.410034 111.043602 2345.620117 144.10144 36078.191406 151.992264 1423.369995 157.085648 2401.620117 179.349289 1616.27002 186.922485 1434.469971 216.158661 570985.3125 216.201538 3266.159912 END IONS BEGIN IONS TITLE=CCMSLIB00017391420 PEPMASS=302.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-decanol (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H36NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h16,19H,5-15H2,1-4H3/q+1 INCHIAUX=CWFYAOCTRNIWKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391420 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391420 SCANS=35634 54.362309 1166.48999 58.065651 2242.909912 69.549767 1362.48999 70.383812 1284.02002 72.081253 2188.120117 87.044357 102027.007812 87.049332 1453.25 87.428917 1741.920044 89.398697 1166.560059 92.550774 3264.860107 120.026001 1769.589966 216.231415 22342.529297 262.827789 1360.030029 302.196686 7515.330078 302.237 2316.620117 302.267517 106347.84375 END IONS BEGIN IONS TITLE=CCMSLIB00017391421 PEPMASS=302.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-decanol (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H36NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h16,19H,5-15H2,1-4H3/q+1 INCHIAUX=CWFYAOCTRNIWKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391421 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391421 SCANS=35635 52.120251 1127.23999 57.0704 5553.279785 60.081348 1298.660034 62.159481 1621.780029 66.147232 1169.640015 68.9431 1298.160034 71.085861 2872.959961 74.460213 1442.699951 76.983147 1358.550049 77.223763 1364.140015 85.02877 12176.099609 85.101387 2244.209961 92.549332 2585.939941 92.560211 1293.969971 99.6912 1294.160034 102.091293 4683.089844 103.039032 100094.039062 103.044327 1044.949951 107.455833 1334.579956 121.049408 1832.660034 159.588348 1539.189941 162.111343 2643.429932 207.164032 1459.459961 286.929047 1659.380005 302.267609 126294.132812 END IONS BEGIN IONS TITLE=CCMSLIB00017391422 PEPMASS=372.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-pentadecanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C22H46NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-22(25)19-21(24)20-23(2,3)4/h21,24H,5-20H2,1-4H3/q+1 INCHIAUX=QEVFBGUISGFNIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391422 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391422 SCANS=35636 52.00227 1308.319946 57.034149 2889.790039 57.06815 1794.390015 57.070621 19480.869141 60.081341 6659.790039 64.818153 1445.410034 67.479042 1324.589966 69.933983 1436.319946 71.086067 17663.439453 85.028793 51008.039062 85.086388 1485.72998 85.10157 13840.700195 90.977074 6269.52002 92.54879 14538.120117 92.555023 2543.280029 93.085289 2358.040039 99.080368 1578.72998 101.962013 1651.22998 102.091423 14855.610352 103.039093 319967.46875 103.927116 1517.910034 121.049316 8820.530273 151.03125 1734.540039 162.111725 14433.519531 201.828629 1879.98999 210.130569 1843.689941 214.048996 2308.050049 228.063782 2331.050049 244.059189 2936.080078 283.262085 3808.810059 292.996918 2404.530029 301.249146 1652.410034 371.970947 3640.379883 372.249664 2413.840088 372.345764 570042.125 372.440704 2938.360107 END IONS BEGIN IONS TITLE=CCMSLIB00017391423 PEPMASS=254.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-methylpyrimidin-5-ol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ncc(OC(=O)CC(O)C[N+](C)(C)C)cn1 INCHI=InChI=1S/C12H20N3O3/c1-9-13-6-11(7-14-9)18-12(17)5-10(16)8-15(2,3)4/h6-7,10,16H,5,8H2,1-4H3/q+1 INCHIAUX=LJTYVIVYRBNOFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391423 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391423 SCANS=35637 55.685249 972.630005 57.033951 1427.540039 60.081291 2676.939941 61.55843 1004.849976 65.258492 973.969971 67.472191 1202.109985 71.518677 1207.47998 85.028839 10267.469727 91.60025 1457.819946 92.551987 2354.340088 99.603508 1168.410034 102.091469 8658.009766 103.039017 19181.759766 106.959824 1365.949951 111.055206 19582.330078 162.111847 1392.369995 163.295212 1281.530029 177.06424 1429.790039 178.361923 1196.040039 195.05867 2623.030029 195.075851 40886.929688 209.946228 1295.280029 244.369888 1195.01001 254.114319 28000.160156 254.148605 78023.320312 254.18808 1562.800049 END IONS BEGIN IONS TITLE=CCMSLIB00017391424 PEPMASS=242.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_furfuryl-alcohol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCc1ccco1 INCHI=InChI=1S/C12H20NO4/c1-13(2,3)8-10(14)7-12(15)17-9-11-5-4-6-16-11/h4-6,10,14H,7-9H2,1-3H3/q+1 INCHIAUX=MJCVZMSYDFPVLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391424 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391424 SCANS=35638 52.569469 1090.26001 54.67329 1228.180054 58.065689 3649.76001 58.658691 1020.450012 60.081409 2215.350098 65.263092 1076.26001 72.318916 1064.650024 75.432716 1297.290039 81.03392 86829.09375 82.065247 3606.149902 85.028748 2717.110107 87.316078 1239.27002 92.551483 2831.459961 102.091217 3575.439941 103.038887 5132.299805 110.096313 3469.97998 140.106705 2558.360107 142.140854 1318.160034 144.101471 5975.540039 155.093582 7762.779785 162.111954 37041.589844 170.11676 6953.350098 242.137756 112735.46875 242.17244 7693.529785 254.210587 3341.01001 END IONS BEGIN IONS TITLE=CCMSLIB00017391425 PEPMASS=366.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_7-bromo-2-naphthol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc2ccc(Br)cc2c1 INCHI=InChI=1S/C17H21BrNO3/c1-19(2,3)11-15(20)10-17(21)22-16-7-5-12-4-6-14(18)8-13(12)9-16/h4-9,15,20H,10-11H2,1-3H3/q+1 INCHIAUX=MKTKYILWBRWWQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391425 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391425 SCANS=35639 54.506168 1454.27002 57.03405 2016.589966 60.08128 5218.370117 70.315224 1463.25 71.07576 1523.02002 73.112228 1390.849976 85.028709 19611.199219 92.552658 2460.189941 102.091377 15605.620117 106.479317 1532.459961 119.578293 1547.839966 126.046173 9275.019531 144.045456 3404.090088 144.056549 74460.320312 144.06575 1055.709961 154.076996 3783.040039 165.068939 1699.569946 166.077286 12553.330078 168.056366 6811.140137 169.063782 1855.719971 181.064194 19050.050781 182.071732 18299.589844 186.066803 6295.529785 192.964127 5997.75 210.066742 31574.849609 220.959991 2165.300049 222.974365 23996.109375 225.834015 1507.290039 232.969742 18142.490234 248.95285 2660.560059 260.989838 1574.76001 288.984741 55229.949219 306.995117 159344.921875 321.789673 1689.670044 364.520355 1742.469971 366.06839 200173.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017391426 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(Br)cc1 INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-10(14)5-7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=VTZKIZRCEYWIHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391426 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391426 SCANS=35640 52.63763 1124.27002 54.321011 1385.540039 57.03413 2391.52002 58.065689 2507.610107 60.081211 4048.399902 66.941093 1287.380005 71.067482 1398.819946 77.842407 1235.209961 85.028717 30171.869141 92.5495 3111.610107 94.041786 1852.930054 94.559807 1489.959961 97.430412 1497.829956 102.091499 9950.019531 103.039078 2800.120117 129.1017 2267.27002 131.048035 1652.48999 132.056274 3952.550049 144.101257 3138.790039 160.051163 2428.159912 196.959061 3099.159912 238.969208 4863.410156 256.979706 147040.109375 316.052917 208435.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391427 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(Br)cc1 INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-10(14)5-7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=VTZKIZRCEYWIHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391427 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391427 SCANS=35641 52.67067 1237.869995 54.756401 1054.810059 60.081329 3133.330078 65.928627 1215.609985 71.069687 1235.150024 85.024887 1236.219971 85.028809 12839.179688 90.028847 1331.869995 92.55024 6244.720215 95.085609 1473.579956 102.091316 4110.5 103.039131 2088.47998 104.566177 1244.369995 110.18763 1403.959961 132.055969 1484.630005 136.119537 1427.109985 144.101547 2085.389893 155.497284 1388.73999 162.111481 5849.100098 163.115173 5162.02002 164.116638 4571.609863 172.959412 2414.52002 196.959335 1726.569946 238.969437 2859.409912 256.979645 58875.839844 316.053192 71953.0 316.140808 2052.850098 316.237122 30001.380859 END IONS BEGIN IONS TITLE=CCMSLIB00017391428 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cccc(Br)c1 INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-5-10(14)7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=GMMPCKGPTHILKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391428 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391428 SCANS=35642 52.63763 1124.27002 54.321011 1385.540039 57.03413 2391.52002 58.065689 2507.610107 60.081211 4048.399902 66.941093 1287.380005 71.067482 1398.819946 77.842407 1235.209961 85.028717 30171.869141 92.5495 3111.610107 94.041786 1852.930054 94.559807 1489.959961 97.430412 1497.829956 102.091499 9950.019531 103.039078 2800.120117 129.1017 2267.27002 131.048035 1652.48999 132.056274 3952.550049 144.101257 3138.790039 160.051163 2428.159912 196.959061 3099.159912 238.969208 4863.410156 256.979706 147040.109375 316.052917 208435.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391429 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cccc(Br)c1 INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-5-10(14)7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=GMMPCKGPTHILKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391429 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391429 SCANS=35643 52.67067 1237.869995 54.756401 1054.810059 60.081329 3133.330078 65.928627 1215.609985 71.069687 1235.150024 85.024887 1236.219971 85.028809 12839.179688 90.028847 1331.869995 92.55024 6244.720215 95.085609 1473.579956 102.091316 4110.5 103.039131 2088.47998 104.566177 1244.369995 110.18763 1403.959961 132.055969 1484.630005 136.119537 1427.109985 144.101547 2085.389893 155.497284 1388.73999 162.111481 5849.100098 163.115173 5162.02002 164.116638 4571.609863 172.959412 2414.52002 196.959335 1726.569946 238.969437 2859.409912 256.979645 58875.839844 316.053192 71953.0 316.140808 2052.850098 316.237122 30001.380859 END IONS BEGIN IONS TITLE=CCMSLIB00017391430 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-buten-1-ol (known structural isomers: 2; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC=CCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C11H22NO3/c1-5-6-7-15-11(14)8-10(13)9-12(2,3)4/h5-6,10,13H,7-9H2,1-4H3/q+1 INCHIAUX=IMIIAWWGRTUSBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391430 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391430 SCANS=35644 53.088539 982.929993 58.065861 135123.25 58.068722 3041.5 58.070068 2634.560059 58.783878 1116.459961 59.07103 2533.449951 59.073669 31411.0 60.748341 1129.719971 63.166721 1317.939941 73.065163 4306.859863 85.028847 1898.97998 92.548683 2316.889893 92.860947 1244.410034 111.043602 2345.620117 144.10144 36078.191406 151.992264 1423.369995 157.085648 2401.620117 179.349289 1616.27002 186.922485 1434.469971 216.158661 570985.3125 216.201538 3266.159912 END IONS BEGIN IONS TITLE=CCMSLIB00017391431 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-fluoroatechol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cc(F)ccc1O INCHI=InChI=1S/C13H18FNO4/c1-15(2,3)8-10(16)7-13(18)19-12-6-9(14)4-5-11(12)17/h4-6,10,16H,7-8H2,1-3H3/p+1 INCHIAUX=YNSMVUXTUKDACX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391431 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391431 SCANS=35645 57.034081 3832.280029 58.065891 1443.51001 60.078739 1301.819946 60.081421 14201.730469 61.028919 1927.959961 67.436333 1229.160034 68.360687 1204.170044 85.028717 40225.519531 92.549843 3047.419922 102.085136 1754.030029 102.091377 25896.779297 103.03891 5114.129883 105.186203 1246.839966 111.023956 3714.22998 112.116257 1346.550049 125.039047 1541.109985 126.766777 1474.140015 127.01873 19716.359375 129.033875 1655.420044 139.018433 9260.599609 139.054184 3300.969971 144.101639 2439.810059 149.039276 2086.610107 150.298904 1609.01001 153.021255 3227.949951 153.033997 83875.203125 162.112778 1839.880005 165.408844 1331.800049 167.049896 3944.580078 169.882004 1419.680054 171.043976 2274.040039 174.567505 1464.310059 195.044495 65075.460938 213.054825 294468.375 245.183136 1408.140015 267.278961 1673.209961 272.128052 490134.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017391432 PEPMASS=266.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-methylbenzyl-alcohol (known structural isomers: 0; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(COC(=O)CC(O)C[N+](C)(C)C)cc1 INCHI=InChI=1S/C15H24NO3/c1-12-5-7-13(8-6-12)11-19-15(18)9-14(17)10-16(2,3)4/h5-8,14,17H,9-11H2,1-4H3/q+1 INCHIAUX=PQCQLMRTGKAIIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391432 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391432 SCANS=35646 56.297138 1036.459961 58.065788 3206.25 60.081261 2293.199951 63.545658 1218.280029 77.93811 1303.680054 79.054581 1736.439941 80.158546 1465.540039 85.028526 2779.409912 87.540047 1300.359985 90.844681 1277.300049 92.548149 2418.360107 92.553726 2644.97998 99.682327 1276.069946 102.09111 4186.649902 103.03904 3076.110107 103.05349 1299.560059 105.055397 1597.650024 105.069962 240818.609375 144.100952 1196.030029 145.387955 1427.430054 146.937317 1714.050049 161.194641 1418.859985 162.111923 19824.5 164.142365 2981.830078 266.030029 3935.419922 266.174133 142918.546875 288.700775 1505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00017391433 PEPMASS=364.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-iodophenol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(I)cc1 INCHI=InChI=1S/C13H19INO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-10(14)5-7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=UKXYUSZVGDPVPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391433 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391433 SCANS=35647 57.03389 6540.819824 58.693722 1248.689941 60.08147 10655.299805 79.289146 1726.839966 85.02877 54625.738281 89.783867 1538.550049 92.551964 5951.959961 94.04158 18440.800781 102.054977 3671.389893 102.091469 23057.5 102.410591 1600.109985 103.039017 4343.310059 114.062492 2052.919922 121.338249 1465.369995 130.085999 2847.560059 131.048752 7679.149902 132.056213 4868.220215 136.051224 7147.25 146.035828 2416.110107 147.042969 4161.089844 155.020309 1462.0 160.051178 5200.0 178.061996 1919.780029 202.934799 2084.790039 220.944321 3610.300049 230.941574 2439.550049 246.923218 2647.350098 286.954498 11328.540039 304.965607 327861.90625 318.974915 1786.099976 326.846558 1735.599976 330.650726 1913.920044 364.038818 360492.625 364.215118 3817.060059 364.264587 2178.23999 END IONS BEGIN IONS TITLE=CCMSLIB00017391434 PEPMASS=364.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-iodophenol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(I)cc1 INCHI=InChI=1S/C13H19INO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-10(14)5-7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=UKXYUSZVGDPVPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391434 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391434 SCANS=35648 52.171322 2129.709961 52.207851 2449.949951 55.836189 2334.639893 57.03421 28776.460938 58.06575 4003.850098 59.073372 4839.529785 60.08147 58328.28125 68.909309 2663.800049 76.239708 2724.949951 81.766693 2855.070068 85.028748 256662.21875 85.034187 5629.419922 86.298477 2593.75 92.549301 8874.730469 94.035522 3003.179932 94.041527 72689.53125 102.091438 124631.601562 102.098183 6837.290039 103.038803 12354.950195 104.061974 2888.189941 116.061813 4029.120117 118.040817 8568.620117 119.048973 7002.450195 131.04866 34184.351562 132.056595 25591.029297 133.065033 4508.040039 134.071976 5513.350098 135.043655 4128.830078 136.051346 51238.710938 144.320709 2817.469971 160.051315 34398.140625 178.06221 4675.040039 202.935211 4794.259766 210.050903 4575.560059 218.928909 4980.049805 220.945389 27277.320312 230.938828 13096.870117 244.943268 3569.090088 246.923126 6270.819824 286.955048 55707.03125 304.965515 1409748.5 305.037323 10657.740234 364.038666 1451210.0 364.13205 10693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391435 PEPMASS=364.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-iodophenol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1I INCHI=InChI=1S/C13H19INO3/c1-15(2,3)9-10(16)8-13(17)18-12-7-5-4-6-11(12)14/h4-7,10,16H,8-9H2,1-3H3/q+1 INCHIAUX=HAPFXQGRYIXDFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391435 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391435 SCANS=35649 57.03389 6540.819824 58.693722 1248.689941 60.08147 10655.299805 79.289146 1726.839966 85.02877 54625.738281 89.783867 1538.550049 92.551964 5951.959961 94.04158 18440.800781 102.054977 3671.389893 102.091469 23057.5 102.410591 1600.109985 103.039017 4343.310059 114.062492 2052.919922 121.338249 1465.369995 130.085999 2847.560059 131.048752 7679.149902 132.056213 4868.220215 136.051224 7147.25 146.035828 2416.110107 147.042969 4161.089844 155.020309 1462.0 160.051178 5200.0 178.061996 1919.780029 202.934799 2084.790039 220.944321 3610.300049 230.941574 2439.550049 246.923218 2647.350098 286.954498 11328.540039 304.965607 327861.90625 318.974915 1786.099976 326.846558 1735.599976 330.650726 1913.920044 364.038818 360492.625 364.215118 3817.060059 364.264587 2178.23999 END IONS BEGIN IONS TITLE=CCMSLIB00017391436 PEPMASS=364.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-iodophenol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1I INCHI=InChI=1S/C13H19INO3/c1-15(2,3)9-10(16)8-13(17)18-12-7-5-4-6-11(12)14/h4-7,10,16H,8-9H2,1-3H3/q+1 INCHIAUX=HAPFXQGRYIXDFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391436 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391436 SCANS=35650 52.171322 2129.709961 52.207851 2449.949951 55.836189 2334.639893 57.03421 28776.460938 58.06575 4003.850098 59.073372 4839.529785 60.08147 58328.28125 68.909309 2663.800049 76.239708 2724.949951 81.766693 2855.070068 85.028748 256662.21875 85.034187 5629.419922 86.298477 2593.75 92.549301 8874.730469 94.035522 3003.179932 94.041527 72689.53125 102.091438 124631.601562 102.098183 6837.290039 103.038803 12354.950195 104.061974 2888.189941 116.061813 4029.120117 118.040817 8568.620117 119.048973 7002.450195 131.04866 34184.351562 132.056595 25591.029297 133.065033 4508.040039 134.071976 5513.350098 135.043655 4128.830078 136.051346 51238.710938 144.320709 2817.469971 160.051315 34398.140625 178.06221 4675.040039 202.935211 4794.259766 210.050903 4575.560059 218.928909 4980.049805 220.945389 27277.320312 230.938828 13096.870117 244.943268 3569.090088 246.923126 6270.819824 286.955048 55707.03125 304.965515 1409748.5 305.037323 10657.740234 364.038666 1451210.0 364.13205 10693.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391437 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1Br INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-10(16)8-13(17)18-12-7-5-4-6-11(12)14/h4-7,10,16H,8-9H2,1-3H3/q+1 INCHIAUX=ZHJYZELIDPDOES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391437 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391437 SCANS=35651 52.63763 1124.27002 54.321011 1385.540039 57.03413 2391.52002 58.065689 2507.610107 60.081211 4048.399902 66.941093 1287.380005 71.067482 1398.819946 77.842407 1235.209961 85.028717 30171.869141 92.5495 3111.610107 94.041786 1852.930054 94.559807 1489.959961 97.430412 1497.829956 102.091499 9950.019531 103.039078 2800.120117 129.1017 2267.27002 131.048035 1652.48999 132.056274 3952.550049 144.101257 3138.790039 160.051163 2428.159912 196.959061 3099.159912 238.969208 4863.410156 256.979706 147040.109375 316.052917 208435.421875 END IONS BEGIN IONS TITLE=CCMSLIB00017391438 PEPMASS=316.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-bromophenol (known structural isomers: 2; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1Br INCHI=InChI=1S/C13H19BrNO3/c1-15(2,3)9-10(16)8-13(17)18-12-7-5-4-6-11(12)14/h4-7,10,16H,8-9H2,1-3H3/q+1 INCHIAUX=ZHJYZELIDPDOES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391438 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391438 SCANS=35652 52.67067 1237.869995 54.756401 1054.810059 60.081329 3133.330078 65.928627 1215.609985 71.069687 1235.150024 85.024887 1236.219971 85.028809 12839.179688 90.028847 1331.869995 92.55024 6244.720215 95.085609 1473.579956 102.091316 4110.5 103.039131 2088.47998 104.566177 1244.369995 110.18763 1403.959961 132.055969 1484.630005 136.119537 1427.109985 144.101547 2085.389893 155.497284 1388.73999 162.111481 5849.100098 163.115173 5162.02002 164.116638 4571.609863 172.959412 2414.52002 196.959335 1726.569946 238.969437 2859.409912 256.979645 58875.839844 316.053192 71953.0 316.140808 2052.850098 316.237122 30001.380859 END IONS BEGIN IONS TITLE=CCMSLIB00017391439 PEPMASS=312.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-[2-(2-chloroethoxy)-ethoxy]ethanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCOCCOCCCl INCHI=InChI=1S/C13H27ClNO5/c1-15(2,3)11-12(16)10-13(17)20-9-8-19-7-6-18-5-4-14/h12,16H,4-11H2,1-3H3/q+1 INCHIAUX=KYBPYBUTWPAVHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391439 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391439 SCANS=35653 50.836231 1084.890015 60.081299 2346.199951 61.115082 1102.599976 63.000252 22308.289062 69.913918 1154.47998 82.065422 3000.76001 84.081512 1243.040039 89.50544 1234.290039 92.54789 3655.379883 102.091507 4635.100098 104.046928 1560.219971 107.025803 23337.039062 110.096359 4538.279785 126.091019 1366.75 151.051483 20832.560547 154.085327 1638.859985 155.094177 1872.030029 162.111481 3211.26001 168.101212 2803.100098 185.599716 1650.709961 227.21785 1554.589966 241.985138 1313.150024 297.1203 2621.310059 308.642792 1573.410034 312.155914 81654.070312 312.190125 2328.639893 END IONS BEGIN IONS TITLE=CCMSLIB00017391440 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-fluoroatechol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(F)cc1O INCHI=InChI=1S/C13H18FNO4/c1-15(2,3)8-10(16)7-13(18)19-12-5-4-9(14)6-11(12)17/h4-6,10,16H,7-8H2,1-3H3/p+1 INCHIAUX=OYOVJFIBMNZKHT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391440 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391440 SCANS=35654 57.034081 3832.280029 58.065891 1443.51001 60.078739 1301.819946 60.081421 14201.730469 61.028919 1927.959961 67.436333 1229.160034 68.360687 1204.170044 85.028717 40225.519531 92.549843 3047.419922 102.085136 1754.030029 102.091377 25896.779297 103.03891 5114.129883 105.186203 1246.839966 111.023956 3714.22998 112.116257 1346.550049 125.039047 1541.109985 126.766777 1474.140015 127.01873 19716.359375 129.033875 1655.420044 139.018433 9260.599609 139.054184 3300.969971 144.101639 2439.810059 149.039276 2086.610107 150.298904 1609.01001 153.021255 3227.949951 153.033997 83875.203125 162.112778 1839.880005 165.408844 1331.800049 167.049896 3944.580078 169.882004 1419.680054 171.043976 2274.040039 174.567505 1464.310059 195.044495 65075.460938 213.054825 294468.375 245.183136 1408.140015 267.278961 1673.209961 272.128052 490134.5625 END IONS BEGIN IONS TITLE=CCMSLIB00017391441 PEPMASS=238.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_Phenol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1 INCHI=InChI=1S/C13H20NO3/c1-14(2,3)10-11(15)9-13(16)17-12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3/q+1 INCHIAUX=KRKMVXCIQWRIPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391441 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391441 SCANS=35655 53.039268 1867.819946 54.155628 1360.150024 57.034271 14320.280273 57.680099 1331.900024 58.063641 2303.340088 58.066189 6039.810059 59.073792 2310.820068 59.534729 3963.169922 60.078701 2494.780029 60.081451 32982.820312 64.84787 1493.560059 77.039642 11625.44043 85.028748 210938.578125 85.032532 3420.550049 85.039413 2129.469971 86.032303 1911.47998 87.352524 1667.119995 91.054573 5568.209961 92.550682 3857.860107 95.049347 119793.796875 95.054047 1608.47998 102.091423 71137.523438 102.09832 2228.98999 103.039124 16242.339844 105.044907 5288.27002 105.069847 15940.290039 107.049187 6953.339844 115.054543 3415.639893 119.049057 35724.378906 121.028259 19496.730469 129.05426 4467.97998 133.06427 35826.070312 137.059219 11257.660156 144.101364 4852.549805 161.059097 83090.4375 161.073029 2583.060059 162.111496 2254.75 168.279953 1705.109985 179.018234 2876.72998 179.027954 3329.570068 179.037292 11006.80957 179.069611 1575427.25 179.095734 6049.779785 179.102371 11993.320312 179.111786 3818.090088 182.993805 1988.969971 229.234314 1962.569946 237.683304 4941.660156 238.092651 11089.75 238.103622 7437.140137 238.142776 1637192.5 238.182922 9852.799805 238.192749 12225.839844 END IONS BEGIN IONS TITLE=CCMSLIB00017391442 PEPMASS=314.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,3-pinanediol (known structural isomers: 1; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1(C)C2CC(O)C(C)(OC(=O)CC(O)C[N+](C)(C)C)C1C2 INCHI=InChI=1S/C17H32NO4/c1-16(2)11-7-13(16)17(3,14(20)8-11)22-15(21)9-12(19)10-18(4,5)6/h11-14,19-20H,7-10H2,1-6H3/q+1 INCHIAUX=XSKAURLCVPWPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391442 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391442 SCANS=35656 57.034061 2714.139893 58.066002 5681.330078 59.04985 2257.919922 59.07383 2400.719971 60.08149 54004.648438 65.245003 1492.160034 67.054657 5088.819824 69.070358 3813.659912 71.04969 2334.419922 72.095901 1527.300049 78.181473 1501.160034 78.556221 4091.459961 79.054588 1812.25 81.033913 8925.870117 81.070419 4259.700195 81.725258 1996.26001 83.085838 1964.650024 85.028748 37800.160156 91.054398 3881.959961 92.548126 6902.709961 92.554367 2674.330078 93.070099 51539.910156 95.085732 53118.839844 97.064743 8462.94043 100.185699 1600.390015 102.091431 56571.890625 103.039047 179709.296875 104.345139 1652.97998 107.078751 3199.870117 107.085533 39163.878906 109.101173 78848.59375 119.084923 1925.630005 121.049187 3721.929932 126.283768 1664.859985 135.106049 4194.939941 135.116409 83722.960938 143.434982 2109.340088 144.101318 7706.259766 153.126602 17494.560547 155.093704 2110.439941 162.111877 919799.0625 203.275101 2007.01001 293.391144 2132.419922 314.030762 8248.730469 314.15564 13477.179688 314.169769 9314.679688 314.231201 1659023.375 314.290802 12703.099609 314.307068 10598.830078 314.329132 4256.399902 END IONS BEGIN IONS TITLE=CCMSLIB00017391443 PEPMASS=256.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_2-fluorophenol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccccc1F INCHI=InChI=1S/C13H19FNO3/c1-15(2,3)9-10(16)8-13(17)18-12-7-5-4-6-11(12)14/h4-7,10,16H,8-9H2,1-3H3/q+1 INCHIAUX=LIHLFZHSKXZAGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391443 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391443 SCANS=35657 50.725578 6377.310059 57.034241 47371.769531 58.06591 22491.599609 59.073399 7824.950195 60.07869 8875.360352 60.08147 108043.296875 64.032257 9526.080078 68.026237 10170.969727 82.065437 12063.660156 85.028748 640469.6875 85.034126 16020.129883 87.830757 6922.72998 92.548492 22969.080078 92.553947 10273.25 95.024094 7802.939941 95.029716 15099.549805 102.091454 254797.859375 102.098251 11842.80957 103.038933 14499.139648 103.053993 12727.129883 109.044823 17717.769531 110.096107 17978.929688 111.024239 9743.730469 111.103683 8059.120117 113.039711 74841.3125 113.277931 7736.25 123.035057 14942.669922 123.059822 26537.890625 125.039017 9507.580078 137.039246 97789.429688 144.101547 11796.919922 151.054947 59701.621094 155.049484 26680.609375 155.093094 45989.019531 170.116913 33372.960938 179.049469 136958.671875 197.06015 3672964.5 197.108261 11831.950195 227.451004 8157.689941 228.121826 13313.5 256.078094 33567.371094 256.133301 5067287.5 256.176361 19795.810547 256.189667 36745.199219 END IONS BEGIN IONS TITLE=CCMSLIB00017391444 PEPMASS=306.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,3-dichlorophenol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cccc(Cl)c1Cl INCHI=InChI=1S/C13H18Cl2NO3/c1-16(2,3)8-9(17)7-12(18)19-11-6-4-5-10(14)13(11)15/h4-6,9,17H,7-8H2,1-3H3/q+1 INCHIAUX=GWEHSPKRFDFNMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391444 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391444 SCANS=35658 51.555679 1069.75 57.034012 2708.689941 60.081249 5673.879883 62.540581 1438.890015 78.43129 1519.449951 83.776031 1250.859985 85.02417 2044.22998 85.028763 24267.679688 92.547188 1653.599976 92.552193 1774.780029 102.091408 14728.849609 103.038887 2591.580078 121.473961 1294.869995 133.064468 3412.25 158.975952 1857.910034 161.850525 1620.869995 162.970932 3492.310059 163.114136 1717.359985 186.970154 3526.949951 190.12207 5391.22998 194.012543 1937.130005 204.981232 1395.839966 228.980484 4744.5 235.180038 3187.77002 246.991257 135852.046875 306.064362 234153.5 306.218231 2090.01001 306.253052 3724.149902 END IONS BEGIN IONS TITLE=CCMSLIB00017391445 PEPMASS=248.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,5-pentanediol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCO INCHI=InChI=1S/C12H26NO4/c1-13(2,3)10-11(15)9-12(16)17-8-6-4-5-7-14/h11,14-15H,4-10H2,1-3H3/q+1 INCHIAUX=NKEJHYCBUCKJQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391445 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391445 SCANS=35659 56.95499 1147.900024 60.081242 1422.079956 69.070473 21200.0 71.640808 1131.209961 73.441803 1229.599976 80.444801 1136.709961 82.065224 1402.099976 85.028702 4018.48999 87.080818 16540.349609 92.547577 1166.219971 92.55278 2961.439941 96.871323 1133.47998 102.036011 1127.410034 102.0914 2473.550049 103.032753 1859.540039 103.039124 26949.740234 161.740616 1187.949951 162.11171 4705.720215 170.966461 1235.699951 211.13031 1270.709961 218.552032 1275.73999 224.927628 1621.130005 231.772171 1252.859985 248.146805 2249.780029 248.184647 99079.320312 248.222107 1761.290039 END IONS BEGIN IONS TITLE=CCMSLIB00017391446 PEPMASS=428.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_4-bromo-2,6-di-tert-butylphenol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C21H35BrNO3/c1-20(2,3)16-10-14(22)11-17(21(4,5)6)19(16)26-18(25)12-15(24)13-23(7,8)9/h10-11,15,24H,12-13H2,1-9H3/q+1 INCHIAUX=VLUVQTMMDCNJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391446 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391446 SCANS=35660 57.070671 13326.009766 60.16872 1244.290039 92.550758 3117.52002 96.416451 1635.73999 103.039146 8689.820312 103.145882 1530.969971 131.084839 2635.77002 225.026306 33714.621094 227.574783 1675.890015 227.667343 1706.099976 239.041794 3623.120117 254.022003 1599.119995 267.072479 4809.77002 369.104187 9790.230469 428.177734 80155.492188 428.270569 4792.459961 END IONS BEGIN IONS TITLE=CCMSLIB00017391447 PEPMASS=393.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,4-dibromophenol (known structural isomers: 1; isobaric peaks in run: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(Br)cc1Br INCHI=InChI=1S/C13H18Br2NO3/c1-16(2,3)8-10(17)7-13(18)19-12-5-4-9(14)6-11(12)15/h4-6,10,17H,7-8H2,1-3H3/q+1 INCHIAUX=SUFCJCBIQXYSFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391447 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391447 SCANS=35661 60.081409 3257.719971 85.028763 14325.730469 91.568192 1223.75 92.548149 1936.209961 92.552917 2158.379883 92.787682 1632.800049 102.091377 8050.830078 159.090973 3968.120117 164.408188 1726.27002 167.609024 1795.780029 171.951935 1987.73999 186.355881 1684.109985 193.33075 1694.880005 209.965042 2015.660034 224.213654 1678.949951 316.878479 2187.820068 317.1474 7528.649902 334.889587 54843.171875 335.159943 3005.219971 341.239319 1720.689941 393.911133 3965.0 393.963104 89429.28125 394.232452 14068.730469 410.85321 1830.969971 END IONS BEGIN IONS TITLE=CCMSLIB00017391448 PEPMASS=358.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-tetradecanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C21H44NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-21(24)18-20(23)19-22(2,3)4/h20,23H,5-19H2,1-4H3/q+1 INCHIAUX=BVJWXVXWIYEHBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391448 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391448 SCANS=35662 50.167358 1145.660034 54.084301 1330.839966 57.0341 1964.98999 57.070641 14706.219727 60.08144 2746.370117 70.31015 1892.469971 71.086121 11894.129883 85.028793 33370.628906 85.10144 7588.120117 92.551247 8372.860352 102.091637 9217.709961 103.039078 215916.015625 106.331139 1436.910034 119.555557 1607.23999 121.049294 3526.879883 162.111847 7979.830078 179.244141 1456.52002 228.49054 1732.670044 271.5242 2081.459961 289.103851 1815.400024 358.330017 397988.78125 358.422211 2565.919922 358.984589 1811.73999 372.191864 1587.130005 381.069397 1836.589966 END IONS BEGIN IONS TITLE=CCMSLIB00017391449 PEPMASS=260.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_heptanol (known structural isomers: 0; isobaric peaks in run: 2) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C14H30NO3/c1-5-6-7-8-9-10-18-14(17)11-13(16)12-15(2,3)4/h13,16H,5-12H2,1-4H3/q+1 INCHIAUX=UCNFFAGPLVZZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391449 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391449 SCANS=35663 51.405621 1076.069946 57.034271 1483.709961 57.070599 11982.450195 57.25758 1084.439941 58.06612 1237.900024 60.08149 4045.669922 61.19809 1258.939941 83.982147 1238.22998 85.028709 26103.529297 89.571327 1064.719971 92.549568 2004.859985 102.091393 5994.350098 103.039017 200529.5 106.581306 1224.599976 109.024986 1374.01001 111.955063 1426.930054 121.049469 2717.860107 162.112213 6897.609863 166.093277 1281.719971 170.189621 4171.580078 184.270447 1419.619995 188.201065 1530.439941 201.148148 3155.689941 260.220978 262458.875 260.242126 4878.509766 260.250977 4633.430176 260.263824 2988.830078 END IONS BEGIN IONS TITLE=CCMSLIB00017391450 PEPMASS=256.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-fluorophenol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc(F)cc1 INCHI=InChI=1S/C13H19FNO3/c1-15(2,3)9-11(16)8-13(17)18-12-6-4-10(14)5-7-12/h4-7,11,16H,8-9H2,1-3H3/q+1 INCHIAUX=OFKQZXDVAZOHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391450 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391450 SCANS=35664 50.725578 6377.310059 57.034241 47371.769531 58.06591 22491.599609 59.073399 7824.950195 60.07869 8875.360352 60.08147 108043.296875 64.032257 9526.080078 68.026237 10170.969727 82.065437 12063.660156 85.028748 640469.6875 85.034126 16020.129883 87.830757 6922.72998 92.548492 22969.080078 92.553947 10273.25 95.024094 7802.939941 95.029716 15099.549805 102.091454 254797.859375 102.098251 11842.80957 103.038933 14499.139648 103.053993 12727.129883 109.044823 17717.769531 110.096107 17978.929688 111.024239 9743.730469 111.103683 8059.120117 113.039711 74841.3125 113.277931 7736.25 123.035057 14942.669922 123.059822 26537.890625 125.039017 9507.580078 137.039246 97789.429688 144.101547 11796.919922 151.054947 59701.621094 155.049484 26680.609375 155.093094 45989.019531 170.116913 33372.960938 179.049469 136958.671875 197.06015 3672964.5 197.108261 11831.950195 227.451004 8157.689941 228.121826 13313.5 256.078094 33567.371094 256.133301 5067287.5 256.176361 19795.810547 256.189667 36745.199219 END IONS BEGIN IONS TITLE=CCMSLIB00017391451 PEPMASS=318.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,10-decandiol (known structural isomers: 0; isobaric peaks in run: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCCO INCHI=InChI=1S/C17H36NO4/c1-18(2,3)15-16(20)14-17(21)22-13-11-9-7-5-4-6-8-10-12-19/h16,19-20H,4-15H2,1-3H3/q+1 INCHIAUX=JSNYJDBWNILWML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391451 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391451 SCANS=35665 55.055019 10329.120117 58.065819 2356.149902 60.769489 1287.73999 63.00819 2471.580078 65.724083 1526.709961 69.070488 8693.570312 70.065536 2130.939941 72.077606 2194.620117 72.081322 33973.359375 83.085693 6404.209961 88.075684 4438.649902 90.08606 1412.579956 90.091652 44243.640625 91.039558 1657.469971 92.54776 2072.110107 92.552933 2460.139893 97.10144 2425.820068 184.205719 7010.490234 214.213928 2073.01001 215.984146 1370.22998 228.231201 50703.070312 246.24176 32466.050781 246.266617 1695.810059 274.237 2784.110107 290.231171 9042.709961 318.262482 450023.625 336.771454 1838.390015 END IONS BEGIN IONS TITLE=CCMSLIB00017391452 PEPMASS=318.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,10-decandiol (known structural isomers: 0; isobaric peaks in run: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCCO INCHI=InChI=1S/C17H36NO4/c1-18(2,3)15-16(20)14-17(21)22-13-11-9-7-5-4-6-8-10-12-19/h16,19-20H,4-15H2,1-3H3/q+1 INCHIAUX=JSNYJDBWNILWML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391452 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391452 SCANS=35666 55.055031 44169.179688 57.07053 4750.970215 60.08139 7736.540039 69.070488 35615.511719 70.065628 6404.430176 72.081322 175970.171875 72.084633 2616.860107 72.087334 3365.850098 79.564217 6278.890137 83.085922 58924.109375 85.028748 48756.121094 85.897011 2832.350098 88.076027 3426.209961 89.023628 1388167.25 89.03817 4188.310059 89.377823 2582.179932 89.431267 3000.540039 90.09166 32412.060547 92.551537 10484.94043 93.780571 2743.929932 97.101387 35005.480469 102.091423 18749.410156 103.039047 326398.25 107.034012 14138.419922 117.054497 457654.75 121.049538 4767.5 157.158112 3754.159912 162.111679 23353.119141 193.400299 3004.01001 200.199463 4402.0 202.215332 17429.550781 228.231537 76011.820312 246.24173 254398.828125 290.231018 25297.449219 318.184448 18632.25 318.262604 3011347.75 318.291351 49225.121094 318.322418 19864.460938 318.339203 17269.310547 END IONS BEGIN IONS TITLE=CCMSLIB00017391453 PEPMASS=422.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_5-iodovanillin (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=O)cc(I)c1OC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H21INO5/c1-17(2,3)8-11(19)7-14(20)22-15-12(16)5-10(9-18)6-13(15)21-4/h5-6,9,11,19H,7-8H2,1-4H3/q+1 INCHIAUX=FCTCICAPFKQVAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391453 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391453 SCANS=35667 54.364922 1254.180054 56.074371 1434.969971 60.08136 2649.469971 60.38509 1434.949951 63.004688 1243.920044 63.23064 1255.959961 63.86842 1404.680054 85.029007 10901.030273 88.613358 1695.569946 92.548828 2992.560059 92.553513 1645.77002 94.041428 1664.75 102.091026 4674.620117 124.051567 20144.679688 144.101364 2153.060059 152.046555 3059.840088 278.950104 14893.540039 344.960052 7207.180176 362.970917 42525.171875 422.044434 50824.910156 422.101227 2936.52002 END IONS BEGIN IONS TITLE=CCMSLIB00017391454 PEPMASS=308.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_8-chloro-1-octanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCl INCHI=InChI=1S/C15H31ClNO3/c1-17(2,3)13-14(18)12-15(19)20-11-9-7-5-4-6-8-10-16/h14,18H,4-13H2,1-3H3/q+1 INCHIAUX=PVFYYPCKGCELLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391454 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391454 SCANS=35668 57.07037 1730.949951 60.081402 2122.580078 64.969643 1330.189941 69.070473 6536.669922 70.45755 1272.959961 85.028702 16055.700195 92.548241 3094.800049 92.553612 2160.639893 96.858704 1232.959961 102.090942 3754.76001 103.03904 89918.140625 103.046082 3447.850098 105.053337 1270.01001 110.133324 1364.859985 121.484192 1584.5 162.111694 4167.839844 196.75386 1341.72998 199.354095 1478.790039 308.160431 3515.379883 308.197174 121417.570312 308.234314 2219.51001 END IONS BEGIN IONS TITLE=CCMSLIB00017391455 PEPMASS=245.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_(S)-pyrrolodine-2-ylmethanol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCC1CCCN1 INCHI=InChI=1S/C12H25N2O3/c1-14(2,3)8-11(15)7-12(16)17-9-10-5-4-6-13-10/h10-11,13,15H,4-9H2,1-3H3/q+1 INCHIAUX=HOQUXPLERFCHOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391455 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391455 SCANS=35669 50.214039 1216.050049 50.76268 913.119995 58.268311 1124.650024 84.081047 1813.560059 85.028717 1509.160034 85.065552 1298.969971 92.547279 1254.699951 92.552238 2137.51001 102.091171 3783.72998 112.830223 1167.920044 135.075699 1083.609985 139.208984 1207.310059 144.101288 2149.639893 151.803452 1215.5 152.667725 1186.48999 164.837479 1146.5 168.101135 14131.80957 168.3302 1235.660034 178.085892 1483.660034 179.572723 1269.189941 186.077118 1750.77002 186.111862 236589.8125 186.146576 2260.610107 245.18541 16342.349609 END IONS BEGIN IONS TITLE=CCMSLIB00017391456 PEPMASS=304.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,9-nonanediol (known structural isomers: 0; isobaric peaks in run: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCO INCHI=InChI=1S/C16H34NO4/c1-17(2,3)14-15(19)13-16(20)21-12-10-8-6-4-5-7-9-11-18/h15,18-19H,4-14H2,1-3H3/q+1 INCHIAUX=DFALUUQOSVUFEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391456 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391456 SCANS=35670 55.054749 6496.830078 58.06575 1925.810059 61.98629 1319.780029 69.070389 7261.22998 70.065437 1618.319946 71.086243 1846.319946 72.077583 2164.709961 72.081284 28141.800781 74.798363 1420.829956 76.060669 1558.25 83.085693 4030.100098 85.028717 8788.009766 88.075783 2518.870117 90.091652 33959.460938 90.949821 1249.26001 90.976662 2816.0 92.54866 2053.629883 92.553726 1691.619995 111.156769 1516.359985 113.06015 1751.76001 153.025284 1629.75 170.189331 4790.5 196.528854 1571.390015 209.032471 1591.420044 214.183258 1609.430054 214.215485 40412.070312 232.225922 30669.009766 260.22052 2961.340088 276.216583 9178.209961 304.215668 10608.820312 304.246704 350544.90625 310.979889 1540.930054 END IONS BEGIN IONS TITLE=CCMSLIB00017391457 PEPMASS=304.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,9-nonanediol (known structural isomers: 0; isobaric peaks in run: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCO INCHI=InChI=1S/C16H34NO4/c1-17(2,3)14-15(19)13-16(20)21-12-10-8-6-4-5-7-9-11-18/h15,18-19H,4-14H2,1-3H3/q+1 INCHIAUX=DFALUUQOSVUFEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391457 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391457 SCANS=35671 55.05505 32150.740234 58.066139 4819.839844 58.173691 4093.959961 60.081429 6254.890137 69.067337 5295.589844 69.070511 58466.300781 70.065857 6714.529785 72.081322 225625.390625 76.060478 9898.400391 82.131752 4282.390137 83.085892 40592.929688 85.028572 27498.439453 86.096611 4696.25 89.012138 14556.959961 89.014847 6565.299805 89.023628 2117766.25 89.034973 17283.160156 90.091591 47764.761719 92.550346 17126.039062 102.091248 13003.419922 103.039047 200406.875 103.046089 6582.080078 104.325958 4508.790039 107.033897 17138.859375 117.054497 751098.4375 137.926102 4477.459961 138.500137 4467.310059 143.142487 10616.799805 162.111649 33762.910156 176.898163 4417.379883 188.199905 22490.529297 214.215622 111447.953125 232.208237 7834.069824 232.226166 409569.375 276.216125 60306.160156 304.174133 22140.619141 304.246918 3759419.75 304.302948 19249.900391 304.319885 23744.810547 END IONS BEGIN IONS TITLE=CCMSLIB00017391458 PEPMASS=304.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,9-nonanediol (known structural isomers: 0; isobaric peaks in run: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OCCCCCCCCCO INCHI=InChI=1S/C16H34NO4/c1-17(2,3)14-15(19)13-16(20)21-12-10-8-6-4-5-7-9-11-18/h15,18-19H,4-14H2,1-3H3/q+1 INCHIAUX=DFALUUQOSVUFEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391458 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391458 SCANS=35672 54.811378 1193.849976 55.054699 1781.189941 55.349411 1295.099976 56.050011 6062.740234 59.803982 1148.920044 61.013729 1089.630005 63.313099 1255.650024 69.070091 1882.310059 83.08567 2001.280029 88.039413 4863.930176 88.956284 1156.290039 90.976631 3781.879883 91.062187 1456.050049 92.160294 1230.089966 92.550133 6475.52002 97.101219 3412.23999 100.039413 53851.789062 146.373444 1237.459961 157.79895 1391.72998 184.132401 2510.48999 205.131165 1690.949951 240.194626 24448.339844 248.837601 1689.040039 286.236176 4926.319824 END IONS BEGIN IONS TITLE=CCMSLIB00017391459 PEPMASS=216.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_methallyl-alcohol (known structural isomers: 2; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)COC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C11H22NO3/c1-9(2)8-15-11(14)6-10(13)7-12(3,4)5/h10,13H,1,6-8H2,2-5H3/q+1 INCHIAUX=HMYIRRGTWFYZJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391459 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391459 SCANS=35673 53.088539 982.929993 58.065861 135123.25 58.068722 3041.5 58.070068 2634.560059 58.783878 1116.459961 59.07103 2533.449951 59.073669 31411.0 60.748341 1129.719971 63.166721 1317.939941 73.065163 4306.859863 85.028847 1898.97998 92.548683 2316.889893 92.860947 1244.410034 111.043602 2345.620117 144.10144 36078.191406 151.992264 1423.369995 157.085648 2401.620117 179.349289 1616.27002 186.922485 1434.469971 216.158661 570985.3125 216.201538 3266.159912 END IONS BEGIN IONS TITLE=CCMSLIB00017391460 PEPMASS=326.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_hexafluoro-2-methylisopropanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(OC(=O)CC(O)C[N+](C)(C)C)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C11H18F6NO3/c1-9(10(12,13)14,11(15,16)17)21-8(20)5-7(19)6-18(2,3)4/h7,19H,5-6H2,1-4H3/q+1 INCHIAUX=KCPYYYNTSOSSTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391460 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391460 SCANS=35674 57.034229 10830.580078 57.581039 1770.829956 58.063839 1536.660034 58.066139 3282.01001 59.07386 3259.290039 60.08147 38056.980469 66.698212 1473.609985 67.659554 1566.310059 76.391563 1584.099976 81.527878 1800.939941 85.02877 113934.53125 85.033127 1588.790039 85.034126 2598.5 92.548576 5327.660156 92.55455 3343.409912 100.11219 2476.310059 102.084244 2056.030029 102.091408 102867.40625 102.098389 4025.899902 103.03904 79950.15625 107.767349 1829.030029 116.73494 1962.459961 144.102264 2073.699951 162.111832 108112.429688 267.043976 227687.65625 326.036469 11529.339844 326.052643 7929.189941 326.117126 1648451.25 326.18045 8327.80957 326.197449 13044.759766 END IONS BEGIN IONS TITLE=CCMSLIB00017391461 PEPMASS=282.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-methoxybenzyl-alcohol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(COC(=O)CC(O)C[N+](C)(C)C)cc1 INCHI=InChI=1S/C15H24NO4/c1-16(2,3)10-13(17)9-15(18)20-11-12-5-7-14(19-4)8-6-12/h5-8,13,17H,9-11H2,1-4H3/q+1 INCHIAUX=HWQYXWJGKLQQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391461 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391461 SCANS=35675 57.569889 1171.98999 58.06562 1835.569946 60.081211 2152.860107 76.560257 1095.819946 80.283043 1313.109985 85.028862 3617.659912 91.054443 1235.819946 92.552429 2483.120117 102.091476 2627.070068 108.382896 1255.420044 117.054321 6593.160156 121.064613 297363.25 129.714203 1288.469971 134.096085 11390.879883 140.522003 1367.530029 162.11087 1644.430054 176.127167 2112.590088 176.811157 1290.619995 192.989563 1460.079956 223.076019 2082.590088 239.945724 1382.810059 265.691559 1396.030029 282.168945 114157.546875 283.24884 1533.050049 END IONS BEGIN IONS TITLE=CCMSLIB00017391463 PEPMASS=393.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,6-dibromophenol (known structural isomers: 1; isobaric peaks in run: 1)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1c(Br)cccc1Br INCHI=InChI=1S/C13H18Br2NO3/c1-16(2,3)8-9(17)7-12(18)19-13-10(14)5-4-6-11(13)15/h4-6,9,17H,7-8H2,1-3H3/q+1 INCHIAUX=ORGNRLIZSGDBHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391463 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391463 SCANS=35677 60.081409 3257.719971 85.028763 14325.730469 91.568192 1223.75 92.548149 1936.209961 92.552917 2158.379883 92.787682 1632.800049 102.091377 8050.830078 159.090973 3968.120117 164.408188 1726.27002 167.609024 1795.780029 171.951935 1987.73999 186.355881 1684.109985 193.33075 1694.880005 209.965042 2015.660034 224.213654 1678.949951 316.878479 2187.820068 317.1474 7528.649902 334.889587 54843.171875 335.159943 3005.219971 341.239319 1720.689941 393.911133 3965.0 393.963104 89429.28125 394.232452 14068.730469 410.85321 1830.969971 END IONS BEGIN IONS TITLE=CCMSLIB00017391464 PEPMASS=245.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_piperidin-4-ol (known structural isomers: 1; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC1CCNCC1 INCHI=InChI=1S/C12H25N2O3/c1-14(2,3)9-10(15)8-12(16)17-11-4-6-13-7-5-11/h10-11,13,15H,4-9H2,1-3H3/q+1 INCHIAUX=OPJODJROUXEFKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391464 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391464 SCANS=35678 50.214039 1216.050049 50.76268 913.119995 58.268311 1124.650024 84.081047 1813.560059 85.028717 1509.160034 85.065552 1298.969971 92.547279 1254.699951 92.552238 2137.51001 102.091171 3783.72998 112.830223 1167.920044 135.075699 1083.609985 139.208984 1207.310059 144.101288 2149.639893 151.803452 1215.5 152.667725 1186.48999 164.837479 1146.5 168.101135 14131.80957 168.3302 1235.660034 178.085892 1483.660034 179.572723 1269.189941 186.077118 1750.77002 186.111862 236589.8125 186.146576 2260.610107 245.18541 16342.349609 END IONS BEGIN IONS TITLE=CCMSLIB00017391465 PEPMASS=300.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_9-decen-1-ol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h5,16,19H,1,6-15H2,2-4H3/q+1 INCHIAUX=LHYZGFDUMREBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391465 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391465 SCANS=35679 55.054741 5532.439941 55.893921 1123.619995 57.070358 2294.25 58.065849 58818.539062 58.068729 3122.76001 59.073662 12337.509766 60.081341 3496.590088 64.818314 1263.699951 69.070221 4643.939941 74.111526 1724.459961 77.355072 1336.459961 78.038651 1462.5 83.085876 9443.790039 85.023537 2307.01001 85.028763 86916.421875 85.033211 1051.589966 85.034126 1479.51001 87.178802 1346.060059 88.66993 1616.589966 92.549309 4118.169922 96.614288 1531.939941 97.101242 5333.080078 112.334671 1539.52002 113.447838 1740.400024 129.10199 7596.850098 135.142441 1432.130005 144.101425 16324.969727 157.157272 2001.569946 184.169022 22497.880859 229.227081 13784.700195 245.796829 1464.140015 300.252014 351958.0 END IONS BEGIN IONS TITLE=CCMSLIB00017391466 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_9-decen-1-ol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h5,16,19H,1,6-15H2,2-4H3/q+1 INCHIAUX=LHYZGFDUMREBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391466 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391466 SCANS=35680 53.968021 1195.119995 54.815899 1163.939941 58.0658 11509.179688 59.073479 2440.580078 72.081123 4469.220215 87.395889 1244.459961 89.018547 2425.25 89.023659 34491.738281 89.240189 1202.910034 92.551208 3252.5 95.302643 1289.890015 112.038658 1785.560059 117.054329 8014.240234 126.747131 1737.930054 138.08902 1507.25 144.1017 3217.330078 160.418365 1391.430054 206.82164 1308.920044 252.44133 1571.140015 264.241974 2127.25 286.237122 3109.840088 300.21701 2459.949951 300.252045 81130.203125 300.283478 3292.820068 300.754089 20657.150391 424.378479 8920.80957 438.391754 3882.120117 483.449402 15812.099609 484.450836 3306.530029 499.3125 1463.140015 542.439087 3124.570068 END IONS BEGIN IONS TITLE=CCMSLIB00017391467 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_9-decen-1-ol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h5,16,19H,1,6-15H2,2-4H3/q+1 INCHIAUX=LHYZGFDUMREBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391467 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391467 SCANS=35681 52.303181 1134.290039 55.054729 4809.859863 56.985519 1109.01001 60.08123 1169.050049 64.053062 1089.849976 64.6828 1186.819946 65.691689 1257.829956 68.318092 1293.300049 69.070343 3837.98999 76.656288 1260.050049 81.668518 1400.27002 83.085983 8140.930176 85.028664 10947.44043 92.549133 3431.370117 92.554329 1397.969971 97.10096 3964.449951 97.651176 1579.579956 102.091164 2302.02002 103.039017 70121.9375 103.046066 2952.590088 135.2939 1509.77002 162.111679 3987.01001 166.801361 1513.099976 207.075867 1319.160034 229.644272 1294.449951 263.827698 1313.76001 265.101196 1332.290039 268.427094 1275.439941 300.217316 3356.5 300.251953 106429.242188 300.287567 1575.699951 301.881317 1605.119995 END IONS BEGIN IONS TITLE=CCMSLIB00017391468 PEPMASS=300.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_9-decen-1-ol (known structural isomers: 1; isobaric peaks in run: 5) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C17H34NO3/c1-5-6-7-8-9-10-11-12-13-21-17(20)14-16(19)15-18(2,3)4/h5,16,19H,1,6-15H2,2-4H3/q+1 INCHIAUX=LHYZGFDUMREBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391468 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391468 SCANS=35682 52.417301 1017.849976 55.05479 1955.060059 56.261829 1285.48999 58.06559 4367.140137 59.073502 1473.699951 69.070396 1392.910034 72.081192 4658.02002 83.085876 4647.52002 89.023582 2198.709961 92.550056 3390.330078 97.101707 1673.959961 102.374168 1275.380005 108.091461 2072.26001 112.051651 2743.409912 113.059418 6077.069824 140.597366 1365.380005 144.101471 4575.689941 156.101456 19561.330078 176.697281 1279.050049 189.852951 1390.410034 204.15683 1279.579956 215.174179 12363.490234 255.235809 3369.879883 300.252136 70080.726562 300.754639 15848.519531 312.255524 1626.859985 END IONS BEGIN IONS TITLE=CCMSLIB00017391469 PEPMASS=260.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_1,4-cyclohexanediol (known structural isomers: 0; isobaric peaks in run: 2)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)OC1CCC(O)CC1 INCHI=InChI=1S/C13H26NO4/c1-14(2,3)9-11(16)8-13(17)18-12-6-4-10(15)5-7-12/h10-12,15-16H,4-9H2,1-3H3/q+1 INCHIAUX=KCUINGLLXVKKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391469 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391469 SCANS=35683 51.54137 1437.030029 53.30164 1247.030029 53.9524 1033.130005 55.054829 4027.340088 55.784321 1033.01001 56.27673 1044.780029 58.065681 2750.889893 63.008121 2513.580078 69.070419 7290.629883 72.081322 17897.019531 82.540497 1067.459961 83.085663 2999.100098 85.028557 1854.160034 90.09156 12725.169922 91.03968 1730.060059 92.551277 4804.580078 101.073349 1320.439941 104.800842 1379.140015 108.09095 4239.430176 112.821823 1486.949951 126.09079 3370.580078 144.101089 3070.300049 153.10704 1211.209961 156.101349 8482.69043 156.129333 1772.829956 173.044159 1978.810059 173.102631 1362.380005 215.169617 28389.619141 215.670731 4707.629883 216.230942 2165.820068 224.17395 4171.52002 230.451721 1256.829956 233.185089 1624.959961 250.952728 1371.069946 260.18454 20258.539062 260.257385 178234.796875 260.686798 3604.790039 END IONS BEGIN IONS TITLE=CCMSLIB00017391470 PEPMASS=322.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-(1-piperazino)phenol (known structural isomers: 0; isobaric peaks in run: 1) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1cccc(N2CCNCC2)c1 INCHI=InChI=1S/C17H28N3O3/c1-20(2,3)13-15(21)12-17(22)23-16-6-4-5-14(11-16)19-9-7-18-8-10-19/h4-6,11,15,18,21H,7-10,12-13H2,1-3H3/q+1 INCHIAUX=CMQJTVCKYXOTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391470 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391470 SCANS=35684 56.766109 1254.670044 72.08136 3110.080078 75.841599 1377.589966 89.018532 2553.370117 89.023613 36611.78125 92.552063 2626.909912 108.545723 1284.199951 112.322403 1435.310059 117.054482 11434.080078 134.096298 1741.959961 152.899124 1434.189941 162.114288 1469.959961 176.75528 1337.089966 204.616592 1386.300049 232.183182 2186.540039 250.191986 4528.410156 286.532623 1322.699951 294.182251 3164.699951 309.821259 1498.119995 313.924988 1706.469971 322.213013 53666.648438 322.270111 2402.699951 END IONS BEGIN IONS TITLE=CCMSLIB00017391471 PEPMASS=274.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,6-difluorophenol (known structural isomers: 0; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1c(F)cccc1F INCHI=InChI=1S/C13H18F2NO3/c1-16(2,3)8-9(17)7-12(18)19-13-10(14)5-4-6-11(13)15/h4-6,9,17H,7-8H2,1-3H3/q+1 INCHIAUX=VVHAHLNNHYVVOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391471 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391471 SCANS=35685 53.01255 1130.339966 57.034 3349.659912 58.065639 4313.370117 59.07341 2010.959961 60.08147 11083.570312 68.057388 1388.540039 85.028778 53594.460938 89.023239 2274.830078 92.547119 1480.579956 92.55217 2675.159912 102.091423 26318.240234 103.03904 4284.080078 110.096161 1561.829956 116.442787 1241.72998 129.05423 3742.050049 131.029999 1479.180054 141.053894 7429.959961 144.10141 6050.359863 155.092728 1922.930054 170.117172 2403.370117 173.040665 1783.48999 193.174316 9484.339844 193.674805 2068.300049 197.040207 4807.109863 215.050522 158591.4375 232.472183 1541.300049 242.24733 2015.47998 274.064056 2039.319946 274.123749 403612.125 274.160889 12645.299805 274.186981 2151.409912 END IONS BEGIN IONS TITLE=CCMSLIB00017391472 PEPMASS=234.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_3-methoxy-1-propanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C11H24NO4/c1-12(2,3)9-10(13)8-11(14)16-7-5-6-15-4/h10,13H,5-9H2,1-4H3/q+1 INCHIAUX=KSGNBVNTUWDGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391472 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391472 SCANS=35686 50.87093 1113.869995 53.439129 1283.75 54.740891 1197.76001 57.034229 5832.419922 57.26561 1214.22998 58.065819 12839.55957 58.53233 2386.179932 59.07378 4579.799805 60.08147 63422.519531 60.181568 1447.089966 73.065376 16124.490234 78.937073 1413.089966 82.065643 1805.97998 84.081192 16509.009766 85.018097 5829.310059 85.028763 854380.9375 85.039398 6416.609863 85.045547 1797.77002 92.551933 3415.209961 98.096931 1503.430054 102.091309 10635.580078 103.038986 19184.269531 105.069733 1624.689941 110.096367 2340.47998 129.069489 1978.790039 129.078171 22753.240234 144.10144 327079.34375 147.02861 11234.150391 161.131927 7660.240234 162.111832 34813.5 175.05954 52742.53125 175.07486 2411.5 175.093994 3006.429932 182.249146 1505.290039 206.101639 28271.429688 234.084137 6554.850098 234.132706 913466.1875 234.165894 47384.921875 234.205322 1767.449951 254.211365 1614.890015 END IONS BEGIN IONS TITLE=CCMSLIB00017391473 PEPMASS=268.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_4-methoxyphenol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(OC(=O)CC(O)C[N+](C)(C)C)cc1 INCHI=InChI=1S/C14H22NO4/c1-15(2,3)10-11(16)9-14(17)19-13-7-5-12(18-4)6-8-13/h5-8,11,16H,9-10H2,1-4H3/q+1 INCHIAUX=MHCVXVUDROZSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391473 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391473 SCANS=35687 52.269279 12601.150391 57.034229 46344.351562 57.453499 8735.830078 58.066139 14211.19043 60.08149 84933.609375 62.96442 6252.279785 67.037163 9981.950195 77.105293 7992.830078 77.804787 6754.490234 79.054489 14255.009766 85.023567 19613.410156 85.028778 709826.3125 85.033119 9127.230469 92.026047 29579.449219 92.550957 23221.560547 95.049393 52555.179688 102.091476 206325.4375 103.038902 19247.839844 105.044418 12283.860352 107.049561 9947.129883 108.37944 8851.160156 110.036041 46148.238281 110.815147 7774.410156 111.044037 22464.050781 117.949059 7583.709961 121.064529 25924.339844 123.043892 233906.484375 124.051781 36304.628906 125.059464 663261.0625 126.042763 7468.759766 126.518829 11167.759766 131.049423 11539.370117 134.095947 26594.859375 135.054886 71629.078125 135.079849 52612.660156 137.059128 18479.390625 148.827774 7723.580078 149.059326 144705.859375 151.038406 64961.261719 163.074753 147338.890625 167.069382 20312.5 176.044098 8252.870117 191.069611 250868.9375 191.083359 5753.72998 209.080124 5410754.5 209.121735 31947.980469 209.145325 11437.730469 268.094025 30796.289062 268.15332 4668610.5 268.199127 20458.539062 268.213501 34539.851562 END IONS BEGIN IONS TITLE=CCMSLIB00017391474 PEPMASS=204.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_1-propanol (known structural isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C10H22NO3/c1-5-6-14-10(13)7-9(12)8-11(2,3)4/h9,12H,5-8H2,1-4H3/q+1 INCHIAUX=BZCFYUJQQFXVGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391474 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391474 SCANS=35688 52.92886 861.400024 57.642719 1057.050049 58.065472 1466.300049 60.081249 1504.569946 60.361759 1198.969971 66.455276 1061.410034 69.900978 1182.459961 83.41877 983.159973 85.028687 11429.230469 92.547974 2549.5 92.552979 1869.369995 102.091614 1256.359985 103.03904 44061.199219 104.167236 1194.349976 107.80838 1023.650024 112.295509 1179.119995 126.129478 1237.670044 130.065094 5812.620117 144.10144 2196.969971 145.085205 5973.589844 204.121445 2739.149902 204.158798 59423.910156 204.178635 2161.320068 224.431198 1160.410034 END IONS BEGIN IONS TITLE=CCMSLIB00017391475 PEPMASS=274.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_octanol (known structural isomers: 0; isobaric peaks in run: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H32NO3/c1-5-6-7-8-9-10-11-19-15(18)12-14(17)13-16(2,3)4/h14,17H,5-13H2,1-4H3/q+1 INCHIAUX=XRLHDSPZIQOTFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391475 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391475 SCANS=35689 57.070412 1773.219971 66.894997 1218.829956 71.085922 2957.77002 85.028831 7386.180176 92.54921 2381.689941 103.031937 1254.310059 103.03904 50457.53125 162.112396 1877.109985 224.283554 1387.599976 274.205414 3342.02002 274.236481 78130.296875 274.266754 3408.679932 END IONS BEGIN IONS TITLE=CCMSLIB00017391476 PEPMASS=274.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_octanol (known structural isomers: 0; isobaric peaks in run: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H32NO3/c1-5-6-7-8-9-10-11-19-15(18)12-14(17)13-16(2,3)4/h14,17H,5-13H2,1-4H3/q+1 INCHIAUX=XRLHDSPZIQOTFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391476 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391476 SCANS=35690 58.030701 1029.160034 58.0658 10608.730469 59.07346 3951.439941 63.166439 1154.849976 69.070389 3012.169922 79.595551 1410.959961 83.085762 2498.939941 92.552322 2696.370117 94.456108 1145.109985 136.074738 6913.740234 144.101562 2357.879883 148.075119 2238.969971 164.10611 2812.0 170.152466 1810.329956 184.205276 40536.71875 184.372528 1248.439941 191.117065 2904.379883 196.206284 2431.129883 202.215469 9100.480469 226.476273 1331.420044 229.184326 2234.149902 233.985229 1576.410034 237.686859 10525.179688 238.188248 17693.880859 238.690887 2110.560059 246.205917 3149.100098 251.702515 2626.22998 252.203613 2691.439941 268.226654 1698.790039 273.697449 9858.870117 274.199799 12782.94043 274.236298 101497.296875 274.700867 2133.610107 END IONS BEGIN IONS TITLE=CCMSLIB00017391477 PEPMASS=274.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_octanol (known structural isomers: 0; isobaric peaks in run: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H32NO3/c1-5-6-7-8-9-10-11-19-15(18)12-14(17)13-16(2,3)4/h14,17H,5-13H2,1-4H3/q+1 INCHIAUX=XRLHDSPZIQOTFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391477 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391477 SCANS=35691 55.05479 3606.0 56.489021 1193.939941 67.281143 1177.219971 69.070236 3284.179932 72.044746 3699.0 83.085823 3074.169922 88.03968 7776.709961 88.044067 1326.030029 90.054993 5977.200195 92.548126 5273.939941 92.554359 1903.530029 97.101227 4097.459961 100.075844 18129.919922 116.070282 3850.98999 118.077301 1296.680054 118.086113 58421.578125 118.092888 807.109985 118.094711 1579.689941 118.725517 1183.339966 138.95578 1498.819946 184.205215 3129.290039 210.183716 1993.73999 212.200104 1326.040039 216.681702 1178.130005 228.194 4110.700195 230.24585 1479.219971 274.272827 14707.740234 282.645081 1353.900024 END IONS BEGIN IONS TITLE=CCMSLIB00017391478 PEPMASS=274.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_octanol (known structural isomers: 0; isobaric peaks in run: 6) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCOC(=O)CC(O)C[N+](C)(C)C INCHI=InChI=1S/C15H32NO3/c1-5-6-7-8-9-10-11-19-15(18)12-14(17)13-16(2,3)4/h14,17H,5-13H2,1-4H3/q+1 INCHIAUX=XRLHDSPZIQOTFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391478 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391478 SCANS=35692 58.065731 1953.560059 84.182663 1113.319946 85.028816 1593.47998 86.405823 1089.469971 87.044434 24362.660156 92.548691 2844.080078 102.280708 1116.699951 108.019142 1262.339966 115.768784 1189.01001 120.556122 1362.660034 134.478745 1388.150024 144.101456 2326.610107 145.452026 1369.910034 151.1866 1347.819946 182.332947 1261.689941 188.200027 6336.470215 215.049042 2688.0 274.122986 6126.169922 274.210815 863.090027 274.236481 31087.5 END IONS BEGIN IONS TITLE=CCMSLIB00017391479 PEPMASS=314.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME="carnitine_2,3-pinanediol (known structural isomers: 1; isobaric peaks in run: 0)" [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1(C)C2CC(OC(=O)CC(O)C[N+](C)(C)C)C(C)(O)C1C2 INCHI=InChI=1S/C17H32NO4/c1-16(2)11-7-13(16)17(3,21)14(8-11)22-15(20)9-12(19)10-18(4,5)6/h11-14,19,21H,7-10H2,1-6H3/q+1 INCHIAUX=UQUOHWOKBBROLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391479 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391479 SCANS=35693 57.034061 2714.139893 58.066002 5681.330078 59.04985 2257.919922 59.07383 2400.719971 60.08149 54004.648438 65.245003 1492.160034 67.054657 5088.819824 69.070358 3813.659912 71.04969 2334.419922 72.095901 1527.300049 78.181473 1501.160034 78.556221 4091.459961 79.054588 1812.25 81.033913 8925.870117 81.070419 4259.700195 81.725258 1996.26001 83.085838 1964.650024 85.028748 37800.160156 91.054398 3881.959961 92.548126 6902.709961 92.554367 2674.330078 93.070099 51539.910156 95.085732 53118.839844 97.064743 8462.94043 100.185699 1600.390015 102.091431 56571.890625 103.039047 179709.296875 104.345139 1652.97998 107.078751 3199.870117 107.085533 39163.878906 109.101173 78848.59375 119.084923 1925.630005 121.049187 3721.929932 126.283768 1664.859985 135.106049 4194.939941 135.116409 83722.960938 143.434982 2109.340088 144.101318 7706.259766 153.126602 17494.560547 155.093704 2110.439941 162.111877 919799.0625 203.275101 2007.01001 293.391144 2132.419922 314.030762 8248.730469 314.15564 13477.179688 314.169769 9314.679688 314.231201 1659023.375 314.290802 12703.099609 314.307068 10598.830078 314.329132 4256.399902 END IONS BEGIN IONS TITLE=CCMSLIB00017391480 PEPMASS=366.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=carnitine_6-bromo-2-naphthol (known structural isomers: 1; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Oc1ccc2cc(Br)ccc2c1 INCHI=InChI=1S/C17H21BrNO3/c1-19(2,3)11-15(20)10-17(21)22-16-7-5-12-8-14(18)6-4-13(12)9-16/h4-9,15,20H,10-11H2,1-3H3/q+1 INCHIAUX=VBOBIRZCOKTDTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391480 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391480 SCANS=35694 54.506168 1454.27002 57.03405 2016.589966 60.08128 5218.370117 70.315224 1463.25 71.07576 1523.02002 73.112228 1390.849976 85.028709 19611.199219 92.552658 2460.189941 102.091377 15605.620117 106.479317 1532.459961 119.578293 1547.839966 126.046173 9275.019531 144.045456 3404.090088 144.056549 74460.320312 144.06575 1055.709961 154.076996 3783.040039 165.068939 1699.569946 166.077286 12553.330078 168.056366 6811.140137 169.063782 1855.719971 181.064194 19050.050781 182.071732 18299.589844 186.066803 6295.529785 192.964127 5997.75 210.066742 31574.849609 220.959991 2165.300049 222.974365 23996.109375 225.834015 1507.290039 232.969742 18142.490234 248.95285 2660.560059 260.989838 1574.76001 288.984741 55229.949219 306.995117 159344.921875 321.789673 1689.670044 364.520355 1742.469971 366.06839 200173.78125 END IONS BEGIN IONS TITLE=CCMSLIB00017391540 PEPMASS=366.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=1-hydroxyIbuprofen_Carnitine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H31NO5/c1-13(2)19(24)16-9-7-15(8-10-16)14(3)20(25)26-17(11-18(22)23)12-21(4,5)6/h7-10,13-14,17,19,24H,11-12H2,1-6H3 INCHIAUX=KYSZEMPFMQOKBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391540 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391540 SCANS=35754 52.282669 1116.780029 53.563919 1332.569946 56.812641 1166.079956 57.60371 1449.72998 58.942791 1173.219971 62.26355 1298.73999 92.551559 3325.48999 109.674797 1382.359985 117.070221 4957.399902 159.117004 58959.929688 159.126984 873.109985 166.105728 1351.170044 180.102081 2969.060059 209.091705 1651.030029 221.55481 1409.890015 225.5961 1368.02002 231.10289 1416.349976 233.615768 1353.689941 366.231689 1777.25 END IONS BEGIN IONS TITLE=CCMSLIB00017391544 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-SYNTHESIS-CARNITINES NAME=acetaminophen_carnitine (known isomers: 0; isobaric peaks in run: 0) [M]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(OC1=CC=C(C=C1)NC(C)=O)=O INCHI=InChI=1S/C15H22N2O4/c1-11(18)16-12-5-7-14(8-6-12)21-15(20)9-13(19)10-17(2,3)4/h5-8,13,19H,9-10H2,1-4H3/p+1 INCHIAUX=MHBOICBMOIIQDD-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00017391544 USI=mzspec:GNPS:GNPS-SYNTHESIS-CARNITINES:accession:CCMSLIB00017391544 SCANS=35758 51.576721 677220.1875 57.03434 4208199.0 57.121712 773551.9375 59.021992 1107837.25 60.08165 9645391.0 65.039383 6261901.5 73.789993 1191042.0 77.207176 860455.8125 77.390358 877456.6875 85.023819 1474038.75 85.02906 39269404.0 92.04995 1381486.625 92.551277 2012986.0 93.033974 8223571.5 102.091713 28319686.0 106.065338 3562438.75 108.044693 17386014.0 109.052452 2231955.75 110.060371 97590304.0 111.044518 843158.75 115.849777 768062.625 120.080887 2918026.25 130.064224 1524208.625 131.049194 2084848.0 132.044693 4568436.0 132.080795 1259407.5 134.060013 43024992.0 134.070328 2087761.875 148.075714 8904516.0 150.054886 1385291.25 150.091583 4375945.5 151.062424 1418370.375 152.070541 340994080.0 158.05983 1817195.0 162.066208 1343101.0 176.055801 1503621.625 176.070541 30439018.0 178.049774 1614590.875 190.086029 12022225.0 194.081131 11075471.0 218.08107 22002804.0 231.037308 936102.25 236.042358 4660620.5 236.05191 3420271.0 236.091492 555553152.0 236.130829 3222737.0 236.140945 3489293.25 265.92749 955886.625 295.096344 4415127.5 295.164978 545013888.0 295.219727 2506704.5 295.234253 3383052.25 END IONS