BEGIN IONS TITLE=CCMSLIB00013579022 PEPMASS=462.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Ser-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579022 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579022 SCANS=1 79.054726 3590.922852 81.070206 9350.352539 85.064941 3670.844482 88.039604 15478.59668 92.191406 2376.70752 93.070183 6996.04834 95.085686 8563.792969 106.050049 125977.90625 107.085602 8918.044922 109.101166 9284.618164 119.085793 8377.263672 121.101143 7143.868164 123.116791 4133.711426 125.096634 6330.473633 131.085892 4266.285156 133.101303 10378.136719 135.116348 13246.143555 143.357895 2673.954834 145.101349 6785.959473 147.116852 11254.917969 149.132736 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308.186005 3701.132324 311.275055 3959.815186 312.02356 4358.653809 321.258179 65540.296875 334.201996 3225.563232 339.268707 81817.445312 382.865082 2972.606689 404.964203 3015.960938 426.298462 5455.824219 444.311401 187486.8125 462.320404 11559.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013579023 PEPMASS=556.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Tyr-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579023 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579023 SCANS=2 79.054916 28264.597656 81.070564 68507.117188 83.049492 4983.636719 83.086281 18359.791016 84.081108 9746.941406 85.065552 18657.574219 86.096832 5478.722168 87.044533 3942.711914 91.054855 42159.214844 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139.074646 5294.95166 139.112045 18159.988281 143.085587 16685.265625 145.101273 45173.046875 147.04454 26600.021484 147.080276 6872.158203 147.116837 53900.160156 149.059509 11524.974609 149.096359 28380.542969 149.132797 36712.375 151.075256 7856.441406 151.112381 28553.082031 153.127304 6764.513672 154.123047 8540.341797 155.106323 12205.548828 157.101501 24126.914062 159.080872 5334.103027 159.116943 62124.902344 161.095764 9572.646484 161.132568 55719.429688 163.112 20233.429688 163.147995 20667.958984 165.054794 327158.84375 165.127518 11461.436523 166.086441 398549.59375 167.070404 6970.970215 167.106735 7228.510254 169.101517 13146.459961 170.116241 3594.417969 171.116837 18959.525391 172.133255 4361.771973 173.095779 8554.825195 173.117523 10822.162109 173.132568 35308.074219 175.111664 15656.665039 175.148407 36584.511719 177.127609 31142.822266 177.164352 5586.832031 179.106262 7017.182617 182.08139 784242.875 183.116653 17314.414062 184.13327 7217.800781 185.132629 43698.902344 187.111755 4607.741699 187.148727 29398.033203 189.112259 6774.624512 189.127853 19828.625 189.164093 17249.523438 190.086472 5886.404785 191.106964 5359.876465 191.14328 18684.015625 193.121704 14202.617188 193.158417 4716.497559 195.13855 5296.562012 197.132538 14413.099609 199.148178 32380.390625 200.128983 4624.992676 201.126678 6467.728027 201.163879 41743.039062 203.143188 36422.453125 203.179489 18165.117188 205.15889 13546.695312 210.149399 7134.12207 211.132706 5750.067383 211.14888 68501.460938 213.164154 52681.003906 215.143204 10917.293945 215.17952 94283.710938 215.198715 3118.038086 217.158951 21014.148438 217.195465 11940.913086 218.117599 7524.924805 219.137482 7459.222168 219.173279 4998.577637 225.129974 4659.875 225.163956 53630.261719 225.183914 5627.528809 227.14566 4097.09668 227.179657 39425.324219 228.160049 5872.211914 229.159058 73151.320312 229.194366 35270.5 231.140411 4280.65625 231.17424 25544.287109 233.153748 7339.980957 235.169525 5459.348633 237.146912 6609.646973 239.180664 35310.742188 241.195297 26482.074219 243.174347 33317.160156 243.210754 20819.958984 245.190659 16821.417969 247.168381 5206.848633 249.184845 5268.674316 251.180695 7709.753906 253.194794 4842.490723 255.174088 4813.156738 255.21138 6034.993164 257.190125 25186.345703 261.185547 5886.333496 263.163361 4462.221191 264.123505 56910.175781 265.194824 16735.203125 271.2052 5467.620117 273.184631 6106.243164 274.959473 3968.446533 275.201141 14205.061523 277.217102 13623.05957 279.209839 13668.994141 283.206787 6829.771973 291.19458 7776.108887 293.210846 37353.835938 294.213623 5558.27832 295.242065 17524.480469 297.221649 46719.28125 297.257629 15273.666016 304.15686 7180.044922 304.235077 5038.384766 307.227997 4931.77002 309.257782 6121.211426 311.223511 8167.993164 311.27301 11429.587891 314.218781 4664.786621 315.232758 5500.374023 318.207764 4448.008789 321.257965 247426.125 332.223755 5675.964355 339.268372 362031.25 344.186371 6502.566406 355.264191 8938.889648 357.279053 10511.382812 358.201752 13171.460938 372.214966 6065.934082 373.273285 9142.411133 380.246033 5775.152832 384.215271 10769.0 386.235382 8785.952148 410.234131 14511.0625 412.250641 4381.791992 424.245453 6942.157715 438.26355 8690.253906 466.299713 4707.015137 474.338745 26049.599609 485.324493 11543.950195 492.341156 8891.379883 502.32666 22350.328125 520.342529 695643.8125 538.356018 51105.542969 556.293518 38902.011719 556.377747 32992.957031 END IONS BEGIN IONS TITLE=CCMSLIB00013579024 PEPMASS=507.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Asn-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579024 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579024 SCANS=3 50.764442 1048.078491 54.66988 1150.61792 57.07029 5767.094238 65.893227 1186.272705 65.951691 1136.307373 67.054817 1394.193848 68.96418 1276.479858 69.402489 1247.815918 70.218925 1045.553345 74.02433 2170.122803 81.070023 6316.769531 83.085655 2073.063232 86.096672 1684.442993 87.055458 23078.408203 87.500191 1388.773926 88.039551 7481.207031 89.059746 6540.269531 93.070145 2298.648926 95.085686 5112.086426 97.100967 1271.222412 102.883423 1386.922485 105.070007 2036.902832 107.085609 7462.45752 109.101379 2779.45166 116.034065 2071.341064 119.085114 1836.646484 121.101265 7346.006348 123.117485 1544.287109 125.096031 3406.032715 133.060852 101408.335938 133.085587 1801.134644 133.101181 2823.577637 134.044846 6950.138672 135.116714 2938.291016 144.077072 1400.118408 147.117737 3114.050293 149.13205 2740.317139 159.116821 3320.341797 161.132141 5476.253418 171.116837 1797.751709 172.060623 1798.091553 173.131836 2285.952881 175.148102 3329.805908 179.649933 1267.282104 185.132782 3153.958984 187.111588 1948.718262 199.148392 1785.72522 201.163605 2231.079834 203.1436 2579.001709 203.179276 1964.577637 211.147537 6928.564453 213.163376 1925.860962 215.17984 5685.197266 225.165207 3311.769043 229.158997 5731.978027 239.178329 2446.168213 243.174728 2340.759277 244.564972 1590.573364 251.177505 1479.878296 295.242432 3253.86499 297.221771 3194.858887 321.257294 21967.388672 322.261627 1984.525024 339.268372 37793.195312 340.270813 2734.736816 426.512939 1489.301025 454.295837 21822.667969 455.297607 2090.807129 471.321991 40572.183594 472.325165 8052.450684 489.331543 9014.711914 END IONS BEGIN IONS TITLE=CCMSLIB00013579025 PEPMASS=572.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] LDOPA-DCA [M+H]+ PI=Pieter 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149.096359 7892.981934 149.132507 32697.925781 151.111603 6940.661133 152.070816 400535.90625 155.086243 8009.421875 157.101532 16372.488281 159.116989 52906.292969 161.132812 42018.289062 163.039169 14770.554688 163.112457 6934.840332 163.148331 11040.797852 169.101242 13430.487305 171.116852 14199.076172 173.131943 21844.425781 175.111954 9075.060547 175.148499 29149.396484 177.127274 30244.919922 181.049698 269313.34375 183.117096 16071.588867 185.133041 33394.117188 187.148285 18518.230469 189.12735 11261.09375 189.164413 19227.417969 191.143387 13954.674805 197.132767 14739.856445 198.076279 792007.25 199.148438 30686.814453 201.163834 34446.53125 203.142975 31685.576172 203.180145 14641.139648 205.159607 10148.766602 211.148483 69208.921875 213.163879 43870.117188 215.179688 72701.765625 215.198639 6729.60498 217.158829 16136.732422 217.195618 9219.460938 225.163971 49015.910156 227.179733 42170.097656 229.159149 51205.738281 229.194565 30716.341797 231.174683 16006.650391 234.113037 11748.469727 236.092438 6118.20459 237.164749 5285.381348 239.179871 35701.644531 241.19519 20968.220703 243.174805 29528.269531 243.211227 18338.109375 245.190735 12264.629883 251.180115 6490.649414 253.195404 5584.922852 257.18985 22017.808594 265.195709 21341.724609 279.211334 10512.336914 280.117981 49886.960938 295.242523 15848.899414 297.22168 43331.128906 297.258759 13124.78125 311.274414 6131.409668 320.150238 5371.578613 321.258209 203717.859375 329.492767 4097.381348 339.268616 316680.5 347.173584 3737.654297 357.27832 6214.572266 372.179016 3993.566162 374.196991 8848.135742 388.212555 6975.567871 400.212006 7145.479492 414.230042 6710.228027 426.23053 7827.460449 428.241058 5119.858398 454.259705 8778.295898 465.325073 3879.174072 490.332581 13796.710938 518.324829 16785.515625 536.337402 709044.5625 554.349121 40290.429688 572.346252 5701.194336 END IONS BEGIN IONS TITLE=CCMSLIB00013579026 PEPMASS=507.382 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Ornithine-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579026 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579026 SCANS=5 79.055054 10574.755859 81.033859 3476.386475 81.070534 28245.896484 83.085999 9289.091797 84.081459 7314.360352 85.065506 4464.544434 86.096939 10021.275391 91.054756 8270.457031 93.070457 20619.306641 95.049667 7378.765137 95.08609 30752.875 97.06562 5589.280273 97.076576 5732.408691 97.102097 6975.248535 98.060661 3938.331055 99.081123 9908.275391 100.076309 46921.046875 101.079666 4641.376465 105.07029 21826.316406 107.086159 31256.480469 107.152626 3010.28833 107.17997 3079.280518 109.065132 8483.530273 109.101715 32906.996094 110.071327 3662.197021 111.080696 3747.780762 114.055641 8271.080078 114.091347 3450.149414 115.087044 209408.71875 116.071053 219474.84375 117.069702 3641.393066 118.086655 3840.174805 119.085747 20109.503906 120.06237 3223.616699 120.081757 6685.36377 120.441559 3127.14502 121.064827 6085.166016 121.101738 32269.832031 122.115173 2971.41626 122.220802 4784.042969 123.080696 8484.759766 123.117401 12078.225586 124.076096 5444.680176 124.565857 4353.454102 125.096489 17362.384766 126.055298 4175.883301 129.069656 3941.427002 130.151993 3187.734375 131.085892 11683.749023 133.063644 3669.507812 133.097137 131635.671875 135.080811 5862.762207 135.117111 20154.863281 137.060333 4875.340332 137.096344 8126.632324 137.132751 4416.262207 139.111267 5314.07666 143.086044 9898.894531 144.065826 3658.647705 145.101089 18253.833984 147.080368 4995.307617 147.117096 21031.986328 148.075867 8231.40625 149.096222 11614.726562 149.133438 18596.763672 151.075653 4468.015625 151.111633 5953.510742 152.107132 3759.039551 154.122345 8098.723145 155.0858 3947.045654 155.307007 4300.135742 157.101547 9199.140625 159.078552 3612.008789 159.117035 21359.876953 161.096252 4389.729492 161.132812 27366.058594 163.112244 9860.219727 163.148697 7414.307617 165.091949 4612.638672 167.108704 3693.752197 169.101273 4690.974121 171.116638 10453.015625 173.095978 3600.468994 173.133026 11602.726562 175.111649 11800.383789 175.147903 19128.539062 177.127441 15485.816406 177.786972 4019.351318 183.117416 6359.555176 185.132782 14648.439453 187.111099 3786.833984 187.148041 11839.226562 189.128021 11439.310547 189.163635 9405.330078 191.142883 6181.304688 195.119629 5056.532715 197.132431 7960.586914 199.148941 16480.228516 201.163483 16650.357422 203.107162 4504.429688 203.143127 9364.314453 203.179153 6941.574219 211.148254 24313.398438 213.164536 23096.46875 215.139847 27857.800781 215.179581 48412.058594 217.158844 9465.954102 225.164047 16874.703125 227.144897 6902.949707 227.180145 17809.529297 229.158585 28852.417969 229.195297 13070.681641 231.1754 10880.878906 239.179489 13145.387695 241.194534 8224.037109 243.173859 13295.023438 243.211319 11935.087891 245.189682 6126.304199 255.171875 5372.714844 257.188538 9386.686523 265.19635 5061.111816 277.142731 4083.741211 277.217194 3737.659424 278.217896 3740.118896 281.186829 6170.899902 283.204193 3617.178467 291.194061 4091.887939 295.202545 8717.255859 295.24234 8173.155762 297.221069 12769.480469 297.257843 8971.780273 298.21582 6258.584961 299.101044 5125.86377 309.216492 12037.825195 311.23288 3955.218262 321.223022 4367.942383 321.257935 81575.789062 321.29541 4397.671387 323.232971 13087.163086 325.256439 4387.349609 328.100494 8302.430664 337.251526 12393.783203 339.268585 105614.914062 355.261963 6787.320312 361.245483 6788.207031 363.264679 5587.230957 389.280151 10873.543945 396.291016 6274.296387 408.326447 117756.375 414.054199 3774.861328 425.35318 7996.341309 426.337982 7599.290527 453.350067 23302.623047 454.333221 6459.474609 471.358917 932732.0625 475.168121 13761.418945 489.369629 640018.6875 506.547882 3697.070801 507.300598 65605.796875 507.382019 870598.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013579027 PEPMASS=478.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] gamma-aminobutyrodeoxycholic acid (GABA-DCA) synthetic [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579027 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579027 SCANS=6 79.055023 39605.390625 81.034401 6720.645508 81.070572 110269.0 81.472221 8093.892578 83.050041 7591.295898 83.086342 32277.574219 84.045105 26860.376953 85.065475 28320.931641 86.060715 1416020.625 86.097214 8604.90625 87.044685 290535.0625 88.112701 28186.207031 91.054893 40829.230469 93.070618 74881.898438 95.049278 9274.084961 95.086205 119281.265625 97.028786 21208.277344 97.065094 8303.504883 97.101593 18604.080078 98.060875 10006.663086 99.081078 7826.330078 100.076393 14138.847656 102.055305 11585.573242 103.039207 8166.550293 104.071136 1101860.25 105.070351 91840.59375 105.280159 6389.946777 107.085976 137252.6875 109.065361 9485.285156 109.101738 103780.835938 111.080933 21550.089844 111.117447 8134.530762 112.075897 7225.558594 117.070198 13611.000977 119.085869 89880.820312 121.065269 9539.082031 121.101547 115896.460938 122.028778 7172.033203 123.080894 26695.257812 123.116982 34484.464844 125.096558 29292.535156 126.055038 9345.594727 131.085693 45526.371094 131.106934 7739.34375 133.101471 113924.554688 135.081024 20002.763672 135.11702 170989.125 136.075897 15977.505859 137.0466 9302.710938 137.096542 34812.707031 137.133087 8170.017578 138.055313 8194.542969 139.11235 10490.231445 140.07077 22446.626953 142.086472 22630.855469 143.085999 21439.25 144.066025 8093.571777 145.101471 81498.085938 147.117157 160827.015625 147.406296 6119.438965 149.096375 41155.320312 149.132812 101708.75 151.111862 14627.200195 152.070038 8741.828125 155.086044 7933.699219 155.106934 7710.999512 157.101257 38593.351562 158.081406 20434.712891 159.117035 110413.125 159.130066 8776.204102 161.132736 156254.421875 163.112167 29795.570312 163.148453 61975.855469 169.10144 25511.761719 170.154526 13275.615234 171.117004 44017.175781 173.097488 9021.769531 173.118683 11526.969727 173.132767 77389.773438 175.111938 46351.410156 175.148422 80871.523438 177.127594 85238.6875 177.163773 22352.101562 182.081726 8239.87207 183.117874 11227.486328 185.132538 62091.917969 186.076691 15811.526367 186.112671 324083.75 187.112656 11288.775391 187.148361 83782.078125 188.092316 19348.230469 189.127335 53383.636719 189.164169 61746.066406 191.143539 31266.708984 197.13327 29892.447266 199.148056 83564.15625 200.127335 40994.453125 201.12822 10245.646484 201.163757 143098.6875 203.143616 66044.039062 203.179947 61717.664062 204.086563 13886.348633 205.15918 17248.722656 206.102539 81332.898438 208.132599 9314.677734 209.133362 11546.53418 211.148438 149489.9375 212.128387 25484.828125 213.164017 85139.960938 214.142776 16202.350586 215.143768 23021.068359 215.179657 296305.625 217.159348 49209.351562 217.195755 28479.228516 223.147186 11100.310547 225.164398 99357.867188 226.143951 33170.914062 227.179871 87384.484375 228.159698 23367.669922 229.159195 141870.8125 229.194412 127868.046875 231.174774 60716.082031 237.163467 8848.121094 238.143707 19468.882812 239.17984 70323.0625 240.16008 20777.373047 241.194595 52665.136719 242.175659 9210.639648 243.174789 65196.011719 243.210556 98680.007812 245.190079 28928.591797 251.179886 18506.541016 252.158554 34727.855469 253.195297 10432.547852 254.176315 20633.40625 255.253952 7553.925781 257.189575 54357.113281 265.195923 36634.675781 266.176117 30605.634766 268.191589 14783.314453 269.190186 10270.459961 275.498199 13596.546875 278.177216 28245.326172 279.210541 13247.564453 280.190491 96457.5625 281.228607 9209.297852 282.206573 12232.958984 283.206757 15232.233398 285.260315 13644.84082 292.191345 28788.25 294.207367 75173.945312 295.243195 43916.703125 297.221771 57631.902344 297.258514 61424.800781 306.206848 57878.664062 308.22226 53397.210938 311.273773 25876.505859 320.22229 38229.300781 321.257874 438670.71875 322.240234 15880.516602 322.273621 12819.31543 332.221741 47928.304688 334.238617 63005.398438 336.256256 9087.904297 337.253235 10297.62793 339.268463 722542.1875 340.285156 17292.390625 346.239136 35660.441406 348.253693 25941.363281 357.281311 8587.09668 360.253174 52706.507812 382.296234 16462.585938 400.28421 10370.592773 424.318359 46080.746094 442.332031 4384116.5 460.341583 936436.0625 478.295135 22403.080078 478.35144 386024.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013579028 PEPMASS=476.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Thr-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579028 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579028 SCANS=7 81.070084 6692.902344 85.064957 3481.902832 87.375687 2974.965576 89.059883 10254.261719 93.070229 5833.856445 95.085777 8072.065918 102.055099 66234.46875 104.833786 2631.282471 105.069977 4097.681641 107.085556 12775.850586 109.101517 8280.137695 119.085922 6560.066895 120.065704 181981.265625 121.101173 8201.580078 123.116669 4491.568848 124.038513 2926.712891 125.095978 5552.431641 128.147293 3213.174561 131.085724 6081.519043 133.085892 7185.958984 133.101334 9030.542969 135.117157 11135.816406 143.085861 4350.939453 145.101578 11065.876953 147.116791 11777.258789 149.132858 9624.959961 151.112076 3064.511475 156.065582 4227.895508 157.101624 4078.76709 159.117004 12407.688477 161.132858 13901.435547 163.148102 5592.575195 169.100861 3436.235352 171.117294 5334.581055 173.132751 8270.861328 175.14856 5565.665039 177.127594 6605.094238 183.1185 4376.980957 185.132553 7699.840332 187.148682 6868.985352 189.12619 4241.48584 189.1642 4994.412109 191.143814 4511.342773 199.148499 13002.089844 201.163681 9646.868164 202.107819 12206.130859 203.143097 10256.100586 203.179962 4269.223633 211.148422 21163.314453 213.164017 6081.918945 215.179428 25083.185547 217.160049 4489.994629 225.16394 14261.359375 227.178391 13246.077148 229.159119 16132.21875 229.195892 11358.044922 231.173691 6640.459961 239.179337 9822.025391 241.195297 3614.164307 243.174179 10902.047852 243.212204 4005.442139 257.191162 6641.027344 265.195312 4965.744141 279.212219 3405.061035 295.242676 6945.379395 297.222839 9565.006836 297.257111 4841.583984 310.201508 3983.006348 321.25824 65996.75 322.202728 6093.143066 333.582642 3223.131104 336.216187 3159.060547 339.268677 98416.359375 348.218506 3516.325928 349.540985 3144.789062 440.315399 8335.598633 458.326996 213905.671875 476.338593 18481.972656 END IONS BEGIN IONS TITLE=CCMSLIB00013579029 PEPMASS=522.346 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Glu-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579029 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579029 SCANS=8 75.026962 3742.253418 77.547112 3797.996826 79.05497 31226.796875 81.034027 8996.105469 81.070587 107992.085938 83.049835 7600.313965 83.086182 30280.160156 84.045067 240449.734375 84.081322 9967.480469 84.834221 3390.528076 85.029205 5793.624512 85.065392 34876.140625 86.060669 6501.338379 86.097244 30533.679688 87.044418 6948.105469 89.060059 6594.241211 90.055595 3539.485107 91.054901 30072.980469 93.070518 59781.933594 95.049706 19563.667969 95.086136 86089.296875 96.044754 6221.216309 97.065132 14560.680664 97.1017 21511.521484 99.081001 14942.067383 102.055466 207240.203125 104.107521 5674.39502 105.070389 56965.507812 107.049873 4820.557129 107.086014 117801.546875 109.065231 9700.981445 109.101646 99516.882812 111.081039 25114.257812 112.051201 4206.345703 112.076073 4321.280762 116.071091 12473.647461 117.070312 11828.165039 119.085815 72821.828125 120.081238 7196.884277 121.065178 6719.276855 121.101501 87114.703125 123.080772 29271.855469 123.11705 33898.34375 125.096451 48871.003906 130.050156 488095.875 131.0858 41331.730469 132.102188 19217.279297 133.10141 89729.117188 135.080887 12805.90625 135.117111 131198.15625 137.060287 8385.350586 137.096283 22622.757812 137.133072 9128.438477 139.111816 30356.498047 140.069061 3956.345947 143.070038 7286.529785 143.085831 25352.691406 145.101379 68371.867188 147.08046 5975.756836 147.116974 97836.921875 148.060608 1259554.125 149.096252 35589.660156 149.132736 81416.046875 151.076004 4676.900879 151.112076 32953.617188 151.148224 4760.132324 153.126999 7312.368164 155.085983 8741.37793 155.107025 11040.40625 157.101364 32979.382812 159.116974 87288.539062 160.138962 4463.250488 161.096802 9679.013672 161.132675 114845.820312 162.055588 7722.535156 163.075806 4152.078613 163.11174 31206.988281 163.148376 28925.001953 165.127686 7312.149902 166.085892 5734.57959 166.122589 7419.434082 169.101578 25105.78125 171.116959 35000.628906 173.095947 6162.251465 173.117569 26244.347656 173.132843 57828.726562 175.111923 29206.240234 175.148407 78538.976562 175.753311 4457.472168 177.127579 55588.671875 177.164139 15806.972656 179.143646 4264.55957 181.101105 5303.061035 181.122162 4682.635742 183.117233 26927.867188 184.05983 4590.58252 184.073898 9654.101562 185.132812 51691.433594 186.076782 11303.076172 186.135651 4167.058105 187.112549 8701.828125 187.148483 66101.945312 189.112152 8315.679688 189.127853 40428.964844 189.164139 40082.921875 191.143707 27516.099609 193.122009 26855.855469 194.117828 50933.328125 195.117264 6385.808105 195.137405 5668.10791 197.132767 24714.947266 199.148376 64609.082031 201.12764 6198.775879 201.164093 88461.804688 203.126373 6429.629883 203.143555 62598.207031 203.17955 45670.996094 205.159088 13193.398438 209.133072 9601.350586 210.076141 4233.678711 210.149124 15875.560547 211.132233 40090.015625 211.148697 123773.414062 212.128143 34223.554688 213.130005 5359.008301 213.164047 83969.023438 215.144287 14126.128906 215.17955 167707.96875 217.158966 34185.222656 217.195053 20098.226562 219.1745 4962.42041 220.13295 4031.189209 221.152908 6389.761719 223.132477 7253.34668 225.164078 85748.085938 226.118851 5095.203125 227.103256 4338.193848 227.179733 65921.125 229.159119 118885.398438 229.19487 74388.023438 230.042908 6755.764648 230.102203 98182.140625 231.174271 38958.917969 233.190903 5817.335449 233.545822 4425.604004 236.127304 4858.922852 237.14679 5551.130371 239.179642 72068.789062 241.194962 46257.398438 243.174393 60701.496094 243.211426 38267.699219 244.118286 8070.777344 245.189636 22658.355469 247.168686 6120.219727 250.14299 6001.260254 251.180664 20602.599609 253.195877 17074.447266 255.21138 11084.841797 257.190216 47908.042969 265.195282 34739.601562 266.138306 5050.719727 267.211823 5249.695312 269.189575 4954.193848 270.134338 12519.491211 271.207245 7346.085938 275.201843 13621.024414 277.215485 5684.26416 278.505371 4538.352051 279.210083 12833.171875 279.234253 10824.974609 281.22641 8947.249023 282.134369 6050.492188 283.204803 12209.645508 284.147705 6753.238281 289.179871 5656.887695 291.195618 4165.212402 293.210663 72943.554688 295.242828 29498.71875 296.150696 15398.313477 297.221832 74214.507812 297.257996 30630.753906 304.188904 4567.782227 310.166565 8348.230469 311.216705 5415.711914 311.273071 23212.771484 316.192963 4987.973145 317.178833 32082.46875 321.257874 418367.96875 322.164886 7655.631836 324.179199 24187.005859 332.186401 5865.721191 332.224915 5233.322754 334.238586 6321.131836 335.189911 83828.726562 336.180084 9389.520508 338.196228 22687.603516 339.268463 633234.4375 350.19635 30671.480469 350.233429 8218.793945 352.211823 17311.212891 353.2005 18830.767578 357.278046 24677.507812 358.204102 6476.903809 363.303711 8639.31543 364.212067 17927.552734 376.212555 26868.933594 378.228699 18710.285156 390.227966 17491.009766 392.244354 10294.959961 404.242706 15735.491211 409.173706 5527.561523 440.316315 11216.355469 444.282745 4598.126953 468.313354 46427.578125 469.292267 6048.576172 476.340973 6053.818848 486.32196 1804316.375 504.333832 189439.484375 522.247437 101160.960938 522.34845 109440.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013579030 PEPMASS=504.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Glutamate conjugated chenodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579030 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579030 SCANS=9 52.992962 1192.480225 55.43219 1491.897949 55.80172 1291.495483 67.054604 2237.543701 77.708496 1693.216919 81.070068 5999.395508 83.085838 2055.513672 84.044502 13527.303711 85.064964 2611.102051 93.069931 3406.720215 95.085411 5016.057617 102.054855 8671.620117 105.069954 4688.618164 107.085442 7323.142578 109.101288 5337.279297 119.085564 4361.722656 121.101227 4874.191895 123.079872 2627.528076 125.096413 2292.741699 130.04982 33979.976562 131.085419 2530.870605 133.10112 4690.026367 135.116638 11350.43457 145.101089 4092.891113 147.116852 6104.513672 148.048462 3850.424072 148.060287 78344.125 149.132355 4062.892334 157.100632 3531.697998 159.116882 4853.837402 161.13237 9325.109375 169.101364 2836.710693 171.116241 2364.890869 173.132339 4220.462402 175.147766 4086.49292 177.127182 2496.079102 183.531448 1777.839844 185.132339 3783.931396 187.147537 4318.455078 191.142548 3626.220459 197.131989 2386.195312 199.148254 2809.702393 201.163757 4342.367676 203.143295 2513.844971 203.179199 2406.9375 211.14743 9064.557617 213.16391 5864.644043 215.179306 7673.132812 217.1595 2171.769531 225.162872 6176.741699 227.179291 5591.189453 229.158813 5806.022461 229.19519 4335.688965 230.102219 6098.949219 231.174744 3400.624023 239.179962 3059.682129 241.192917 3696.435059 243.173645 3537.271729 243.209671 2539.955811 253.193329 2166.952148 257.189148 3482.746094 258.731781 2132.612305 295.241913 2381.610107 297.221893 4660.255371 321.257141 17139.568359 339.267914 35751.609375 468.314026 2264.802734 486.320801 56851.675781 504.327271 6508.079102 END IONS BEGIN IONS TITLE=CCMSLIB00013579031 PEPMASS=500.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Taurodeoxycholic acid - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579031 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579031 SCANS=10 53.039066 10579.935547 53.103783 6636.691406 54.473495 30617.722656 54.474632 11197.873047 55.018242 9025.222656 55.054764 116788.429688 55.570576 6919.963867 56.43959 6510.409668 57.070377 16167.210938 65.036797 6644.924805 65.740181 7819.185547 67.054611 274805.8125 69.070213 140727.515625 70.073738 8926.706055 71.049385 8674.506836 72.120789 7676.40332 74.329781 8568.103516 79.054459 206061.796875 80.052864 9198.208984 80.057785 13919.589844 81.070068 816888.9375 82.07341 37479.320312 83.049324 33334.582031 83.085709 289140.03125 84.089035 8651.65918 84.797096 7795.298828 85.064926 238105.703125 86.068306 9091.167969 91.054222 153454.0 91.912636 10239.454102 93.069984 499651.9375 94.073242 38692.367188 95.085602 704583.625 96.089027 60123.167969 97.064903 32901.621094 97.101219 80667.15625 98.104881 12116.910156 99.080544 19920.607422 105.070107 425381.65625 106.073448 34946.96875 107.085739 1084485.375 108.011528 181555.421875 108.089149 121764.710938 109.065079 53964.699219 109.10144 825412.25 109.946617 9393.275391 110.104759 80802.398438 111.080589 66269.320312 111.117004 8542.202148 116.196609 7737.446777 117.070259 47233.636719 118.359917 7725.283203 118.946121 8190.23291 119.085938 648410.5625 120.089233 48818.589844 120.39267 7177.306641 121.065231 29526.630859 121.101562 904720.875 122.104965 105354.101562 123.080849 144292.71875 123.117188 219374.90625 125.096565 191562.96875 125.132835 16767.783203 126.022377 7098843.0 126.099983 8152.537109 127.021317 48686.78125 127.025581 121505.585938 128.018158 153558.453125 128.026169 15032.224609 129.070404 13874.005859 131.086044 239099.3125 132.089233 13240.449219 132.659988 8388.910156 133.101669 767827.875 134.105133 95763.648438 135.080765 131321.359375 135.11731 1526844.875 136.120697 149068.359375 137.096664 95170.242188 137.13295 48882.234375 138.100388 7194.300293 139.112366 12508.712891 143.085922 113192.890625 145.101593 397886.625 146.10498 34530.492188 147.08075 13653.380859 147.117279 1012971.4375 148.120544 119995.96875 149.090897 14426.822266 149.096451 205774.53125 149.132797 869118.375 150.099884 13902.416016 150.13591 109543.578125 151.112198 100276.21875 151.148346 10376.751953 153.091721 8131.692383 153.127777 17470.529297 155.085709 48788.3125 157.101334 156202.921875 158.104584 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107940.890625 331.17749 10975.508789 339.268524 2456174.5 340.157776 16558.205078 340.271912 676251.4375 341.162262 9838.834961 341.274384 44472.828125 342.173492 180830.09375 343.176666 39009.347656 344.189484 62016.496094 354.173553 357956.125 355.176849 60825.710938 356.16925 16283.046875 356.189087 195587.265625 357.192596 32386.53125 357.281372 32690.271484 358.205811 19773.800781 368.18927 187753.890625 369.19165 48658.0625 370.205353 99805.679688 379.873932 9208.322266 382.204956 314553.40625 383.207642 63157.691406 384.220917 11481.308594 396.220062 17614.878906 408.222198 13853.746094 439.080383 8831.978516 446.272247 47762.261719 447.347473 47808.929688 464.283295 6670722.0 465.286438 2275645.0 466.284393 378280.8125 482.294678 88336.648438 483.296814 32835.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013579032 PEPMASS=522.382 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Ile/Leu-bMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579032 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579032 SCANS=11 53.961788 711.614624 55.054771 1659.147461 57.070496 1040.015991 58.049873 631.474182 59.049664 929.093262 59.230038 656.611755 60.500908 705.087219 62.494659 834.864929 67.054665 5760.092285 69.033897 731.912537 69.07029 5636.078125 69.554466 706.210999 71.049416 892.768616 75.026688 10771.045898 79.054466 1272.290161 81.070152 15456.053711 82.073524 806.506287 83.049454 1557.638672 83.085823 6093.834473 84.044624 8030.268555 85.064941 8521.428711 86.096649 108226.898438 87.044266 4733.09082 87.099915 8479.389648 91.054451 1151.220215 92.053032 2129.478027 93.070114 10199.883789 93.494759 815.625305 95.04937 1513.704224 95.085777 20398.3125 97.065125 1674.517212 97.10144 4620.239258 97.956673 871.032959 99.080818 3691.319824 102.043388 913.329041 102.055244 7587.678711 104.107109 1527.623169 105.070183 8392.336914 107.049622 1011.42395 107.085854 17913.511719 108.011909 886.841248 108.089157 853.32843 109.065125 1906.163208 109.101547 15497.297852 110.10511 1001.550354 111.080765 1869.449219 114.874611 884.741943 116.071434 1056.329468 117.070251 1825.037354 119.086021 13717.972656 120.089325 1180.187134 121.101639 19924.283203 122.104858 1413.421631 123.081001 4942.092285 123.117256 9342.507812 123.799255 846.246643 124.120949 994.519409 125.096741 6067.167969 125.398598 954.561768 126.022514 34835.820312 127.112411 1216.220581 130.050507 19951.248047 131.054199 880.49939 131.086075 7779.04834 132.102509 125570.523438 133.087204 1007.458374 133.10173 11025.388672 133.106079 4459.693359 135.080917 1217.746582 135.117386 14719.246094 137.096893 2062.624023 137.13324 1732.512451 139.075989 1088.31311 143.086044 4695.678223 143.107193 1551.360596 145.101685 10153.037109 147.081268 1618.244629 147.117233 15096.161133 148.004395 4985.041992 148.060989 49359.890625 148.120972 1041.230103 148.723099 810.915649 149.096344 11164.599609 149.132996 11291.587891 150.059097 1150.576172 150.136581 1670.388794 151.112183 3824.67334 153.090988 1475.563965 155.085983 1364.453369 155.106781 1631.182129 155.897949 849.715881 157.101501 5940.028809 159.117203 17433.119141 160.120621 1711.56897 161.096573 2159.467041 161.132828 13396.580078 163.112106 4236.619629 163.148575 5111.900391 165.091553 3846.011719 165.127808 1389.211792 167.106842 1773.525635 169.1017 3240.605957 171.117035 6594.39209 173.096756 1080.481201 173.132889 8737.448242 174.136261 1254.577881 175.112427 4432.695312 175.148895 7354.485352 176.078705 913.665405 176.152542 1405.646484 177.092072 1215.456299 177.128067 4388.700195 179.108032 925.764282 183.117661 2169.789062 184.074097 11861.650391 185.133255 6357.064453 187.112518 2045.568115 187.148788 8645.518555 188.115265 1079.118652 189.128098 5004.246582 189.164627 4361.651855 191.143677 4650.272461 194.639572 1065.499268 195.117615 1188.876831 197.082153 3055.374756 197.133331 3294.511475 199.149139 11348.435547 201.16481 9033.919922 203.107697 1204.276123 203.143677 5611.853027 203.180176 3822.264404 204.138626 1093.254639 205.12294 1626.653931 205.15921 1140.329956 209.133408 5314.682129 211.148712 10508.8125 213.164261 7077.71875 214.144363 3354.350098 215.143967 2005.920044 215.179825 10856.136719 217.158615 2083.985352 219.928894 984.944946 223.148346 1391.302246 225.164062 4865.59082 227.143112 1642.222778 227.179779 5218.363281 228.321106 862.439392 229.158997 7395.520996 229.195526 1794.328003 230.102859 1926.326782 231.174698 3733.73999 235.132538 929.852234 237.164505 1668.149292 239.179977 4032.858887 241.1586 1530.56958 241.195206 4034.842285 243.175278 3235.83374 243.211487 3705.784424 245.153015 925.431091 248.095383 1211.980347 249.164078 1172.035889 250.112152 1749.633789 251.179672 1559.883179 253.195541 4313.387207 255.174713 1394.454468 255.210892 1381.27832 257.190643 4103.336426 259.206177 897.399231 267.174591 1740.638916 269.190948 1456.222412 271.206268 1262.228394 277.142883 889.269104 283.206177 1264.474365 287.200165 1062.69397 291.158722 1047.821899 295.242798 3192.097168 297.221375 1058.713135 299.200897 1108.798584 315.195953 4061.438232 319.243225 6826.577637 321.257843 9210.745117 322.261932 3844.23877 333.206818 7635.662598 337.253418 11849.90332 338.256439 3464.507812 339.268646 14311.192383 340.272644 4618.118164 355.264435 4169.270508 369.31189 925.274475 369.70224 907.599182 379.300934 7663.813965 380.302521 1147.861572 397.31076 5430.0 422.344055 1192.312988 425.304565 3861.742432 427.203278 1007.562195 440.351807 1245.259888 447.347046 1306.096558 468.317352 1174.920166 468.348267 7860.708496 469.351959 1787.606201 486.32254 24322.417969 486.358521 9515.93457 487.32605 9101.180664 487.361603 3259.661621 488.328186 1002.464661 504.317657 1170.095215 506.331085 1970.973877 521.385864 1113.245972 522.323669 2757.164795 523.295166 1783.616089 523.391052 1276.997437 END IONS BEGIN IONS TITLE=CCMSLIB00013579033 PEPMASS=496.31 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Cys-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579033 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579033 SCANS=12 76.021873 7072.50293 81.070198 7729.200195 83.085625 3362.417969 86.549652 2536.894775 93.069893 5105.081543 95.085815 4743.620117 105.069771 4880.678711 107.0858 9609.826172 109.101265 6766.888184 119.085686 6214.497559 121.101143 5511.714355 122.027199 60681.351562 133.101288 8590.734375 135.116867 17836.117188 145.101013 5474.814941 147.116974 9714.064453 149.132767 8948.445312 157.542953 2677.675781 159.117279 6400.077637 161.132721 11870.542969 163.553314 2431.751465 171.117096 3615.465332 175.147675 6735.708008 177.127518 3296.711426 185.132126 7737.552734 187.147308 4730.225586 199.148392 3154.953613 201.163345 8438.030273 203.142868 5591.73584 203.179779 4253.555176 204.069366 10043.180664 211.148361 10525.849609 213.163971 7577.884277 215.180161 16713.269531 225.164536 7928.8125 227.17984 7790.665039 229.158966 11969.267578 229.195221 9014.630859 239.179382 7510.071777 241.194839 5053.050293 243.174271 6851.476562 243.212051 7238.127441 257.190338 7023.585449 279.211395 3150.218018 295.243042 3963.070312 298.146423 3134.949951 321.25827 45907.878906 339.269073 64817.335938 350.180756 5667.34082 365.066467 3232.537354 372.615967 3265.943604 421.947906 3096.61499 460.288483 145542.78125 478.296967 8927.319336 508.418732 2939.248535 END IONS BEGIN IONS TITLE=CCMSLIB00013579034 PEPMASS=494.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Threonine conjugated chenodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579034 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579034 SCANS=13 51.699299 1152.656738 54.232925 1232.495728 55.055069 9249.748047 56.049942 12745.578125 56.70443 1053.771729 57.034184 2864.181396 57.070583 3053.415039 60.045189 2024.134277 62.060566 1424.011475 65.419472 1503.237671 67.054558 17875.330078 69.034172 1333.188843 69.070061 23552.548828 70.065674 5413.909668 71.049614 3133.680176 71.086266 6414.595703 72.081604 8076.00293 74.060249 56710.339844 75.02681 2528.164795 75.063957 1889.531494 79.054314 13704.017578 81.065582 2419.091309 81.069946 58206.488281 82.073975 2622.810059 83.049911 2337.856934 83.085594 17520.669922 83.382385 1340.261597 84.044861 1710.729126 84.08139 2028.177124 85.065582 9647.146484 85.101784 1779.186401 86.096367 18688.318359 87.044548 1331.962158 91.055054 9689.863281 93.069893 28599.445312 95.049919 3000.30957 95.08548 61230.382812 96.089333 3495.30542 97.065781 7597.018555 97.10112 22696.994141 99.044945 1750.100708 99.081383 9761.088867 102.048836 4856.502441 102.054955 85708.421875 103.059143 1652.740234 104.100311 2882.149658 104.10688 29352.808594 105.069847 25886.126953 106.073433 1475.88916 107.049812 3335.556641 107.085487 52138.398438 108.082397 1643.22876 108.089249 5236.791504 109.065773 3155.847412 109.101227 58130.734375 110.105186 2933.188232 111.044868 1763.105347 111.081558 9851.554688 111.118149 6814.23584 113.060875 1504.300781 113.097 1704.490234 117.070976 3262.69165 118.087265 2159.477295 119.085541 37098.929688 119.521957 1376.297974 120.053535 9625.459961 120.06559 292621.5625 121.069702 13889.701172 121.10125 42089.847656 122.105438 2152.102783 123.080482 11758.376953 123.11692 27788.960938 124.069069 1610.167969 124.077148 6931.454102 125.061653 1965.515015 125.09623 17685.095703 126.021973 53348.699219 126.09227 2869.394287 127.112938 2458.418213 129.07077 2009.637451 131.085693 20321.072266 132.090546 2295.166992 133.06517 10685.947266 133.101212 39021.289062 134.105835 3123.131836 135.072617 1840.642334 135.082138 8765.03418 135.107788 3499.672607 135.116898 43803.882812 136.076019 10570.318359 136.121674 3400.021973 137.047531 1877.515137 137.061386 6493.414551 137.097763 12764.952148 137.132904 13369.089844 139.07663 4696.345703 139.113647 7502.107422 141.071579 1952.739868 141.092697 1611.763184 143.071014 1538.213501 143.085861 10563.103516 145.065918 1572.776367 145.101288 34953.019531 147.082214 2358.681641 147.116821 43501.03125 148.121399 5459.769531 149.061676 3233.375244 149.0961 52991.238281 149.132629 31389.914062 150.101501 7115.535645 150.136948 3527.823975 151.077301 6883.825684 151.111847 11452.00293 153.092178 2781.141602 153.129028 2455.098877 155.011551 1521.40332 155.087143 7346.134766 156.067291 6187.794434 157.10112 15185.75 158.106918 1638.14502 159.116623 39247.15625 160.122025 6012.348633 161.097366 6270.358398 161.132401 31719.673828 162.137009 4724.541504 163.076843 4930.505859 163.111343 12225.480469 163.148361 15871.519531 164.152603 1592.058594 165.056183 9528.097656 165.071548 8592.420898 165.077942 9144.951172 165.091019 213176.5625 165.129639 5232.938965 166.096512 7008.077148 167.071777 2107.294434 167.107986 2423.843262 169.103531 7578.700684 171.103149 2746.759033 171.116379 19407.121094 172.122528 1682.958252 173.098434 6999.268066 173.118469 2541.297119 173.132156 17603.798828 174.137085 2518.232178 175.112045 16982.380859 175.148224 22445.566406 176.153275 2898.121338 177.090652 13236.769531 177.127441 11979.09375 177.166199 6300.593262 179.070587 19422.556641 179.109192 6910.105469 180.075119 5279.915039 180.103378 2583.871826 182.081329 14244.583008 183.116898 10262.466797 184.073532 37566.121094 185.097992 3090.148682 185.132706 18954.357422 186.137344 2590.005615 187.114349 9491.119141 187.148422 18911.701172 188.154266 3152.433838 189.093948 7329.685547 189.127655 13665.026367 189.164001 13914.953125 190.133102 1709.54248 191.106766 14566.104492 191.14592 8853.301758 191.181335 3419.324951 193.124496 3314.987061 195.066772 2654.411133 195.119232 3206.685791 197.119293 2278.416992 197.132385 10376.763672 199.112152 13384.949219 199.148636 18240.398438 200.154419 2486.167969 201.130463 6751.951172 201.164276 24706.535156 202.107712 16066.858398 202.16925 2641.863037 203.109924 28248.304688 203.143295 14547.257812 203.17952 11019.369141 205.088852 1880.981445 205.122391 48329.910156 205.160843 2141.13501 205.196655 2163.329346 206.128372 2424.010986 208.065628 3226.885498 209.132614 23982.460938 210.137405 3221.223633 211.115707 2082.12085 211.148575 30434.652344 212.154236 6044.851562 213.130844 12048.581055 213.163818 26311.580078 214.170181 2580.828369 215.146103 6935.343262 215.17923 36241.28125 216.185501 5483.233887 217.122025 12923.015625 217.16153 7918.754883 217.197113 2463.088379 219.141052 3150.890625 219.177673 7435.44043 221.155319 2343.187744 223.151169 2750.962646 225.130478 2152.308838 225.163223 14950.936523 226.170502 2603.061035 227.144501 5467.47998 227.179382 17893.181641 228.184784 1897.391846 229.125427 3119.855713 229.15892 20985.064453 229.197845 9175.262695 230.163239 3580.696045 230.200928 2704.743652 231.138 12940.407227 231.177551 10123.984375 239.146133 1814.887329 239.180008 12183.231445 240.185501 1867.889893 241.160812 2555.698975 241.167969 1802.070068 241.195099 36486.140625 243.139694 1866.265747 243.173706 10511.553711 243.213989 6714.419434 244.179916 2492.744873 245.157883 7012.972168 245.192322 3377.858398 245.227982 2136.305908 247.1707 2424.869141 251.18277 7344.91748 253.198822 8951.367188 254.200546 1853.99585 255.174591 13318.490234 255.213852 6880.073242 256.182068 2519.835449 257.156677 1579.90918 257.192749 6864.120605 259.172241 2803.841064 265.197784 3497.327637 267.17691 2750.581055 269.189575 17395.537109 271.208466 5974.322754 273.188812 2456.210693 277.218506 3190.554932 279.213165 1890.991699 287.199646 16800.603516 289.217712 3381.327393 296.189941 2322.560791 297.224884 11802.504883 297.259277 2124.299561 298.228363 1974.964966 301.183167 7099.513184 301.217316 2053.024658 302.18454 2307.156494 303.234985 2975.55127 313.183594 2117.528076 315.235382 2156.189941 321.256836 56299.113281 322.260223 16111.348633 325.257538 5609.069336 329.174011 14583.479492 330.179749 1949.40271 333.219757 10101.506836 336.218384 2337.600586 339.267792 81557.414062 340.271149 29021.8125 343.263153 13530.110352 344.19397 2942.734131 348.223083 2474.468262 351.237183 2472.731934 353.252502 6341.5 355.268372 6752.592773 369.246796 1976.574829 371.258636 18227.740234 379.304382 2146.935791 380.307709 2005.65625 397.310028 24727.947266 398.312775 12583.466797 415.321442 11208.234375 416.328827 5270.842285 423.33316 7710.592285 424.336639 2458.961182 440.319214 4013.671387 441.340027 6843.075684 447.346558 22201.533203 448.354736 5106.702148 450.272614 9782.974609 457.3526 2003.147095 458.326294 163392.8125 459.329498 63175.925781 460.341736 9281.84082 476.251404 2393.501465 476.338013 9995.314453 477.349854 6502.343262 478.320923 2340.633789 494.281189 2519.536377 494.367401 1670.124634 495.277283 11291.323242 496.282104 16365.529297 496.346802 6257.882324 END IONS BEGIN IONS TITLE=CCMSLIB00013579035 PEPMASS=494.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Threonine conjugated chenodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579035 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579035 SCANS=14 51.699299 1152.656738 54.232925 1232.495728 55.055069 9249.748047 56.049942 12745.578125 56.70443 1053.771729 57.034184 2864.181396 57.070583 3053.415039 60.045189 2024.134277 62.060566 1424.011475 65.419472 1503.237671 67.054558 17875.330078 69.034172 1333.188843 69.070061 23552.548828 70.065674 5413.909668 71.049614 3133.680176 71.086266 6414.595703 72.081604 8076.00293 74.060249 56710.339844 75.02681 2528.164795 75.063957 1889.531494 79.054314 13704.017578 81.065582 2419.091309 81.069946 58206.488281 82.073975 2622.810059 83.049911 2337.856934 83.085594 17520.669922 83.382385 1340.261597 84.044861 1710.729126 84.08139 2028.177124 85.065582 9647.146484 85.101784 1779.186401 86.096367 18688.318359 87.044548 1331.962158 91.055054 9689.863281 93.069893 28599.445312 95.049919 3000.30957 95.08548 61230.382812 96.089333 3495.30542 97.065781 7597.018555 97.10112 22696.994141 99.044945 1750.100708 99.081383 9761.088867 102.048836 4856.502441 102.054955 85708.421875 103.059143 1652.740234 104.100311 2882.149658 104.10688 29352.808594 105.069847 25886.126953 106.073433 1475.88916 107.049812 3335.556641 107.085487 52138.398438 108.082397 1643.22876 108.089249 5236.791504 109.065773 3155.847412 109.101227 58130.734375 110.105186 2933.188232 111.044868 1763.105347 111.081558 9851.554688 111.118149 6814.23584 113.060875 1504.300781 113.097 1704.490234 117.070976 3262.69165 118.087265 2159.477295 119.085541 37098.929688 119.521957 1376.297974 120.053535 9625.459961 120.06559 292621.5625 121.069702 13889.701172 121.10125 42089.847656 122.105438 2152.102783 123.080482 11758.376953 123.11692 27788.960938 124.069069 1610.167969 124.077148 6931.454102 125.061653 1965.515015 125.09623 17685.095703 126.021973 53348.699219 126.09227 2869.394287 127.112938 2458.418213 129.07077 2009.637451 131.085693 20321.072266 132.090546 2295.166992 133.06517 10685.947266 133.101212 39021.289062 134.105835 3123.131836 135.072617 1840.642334 135.082138 8765.03418 135.107788 3499.672607 135.116898 43803.882812 136.076019 10570.318359 136.121674 3400.021973 137.047531 1877.515137 137.061386 6493.414551 137.097763 12764.952148 137.132904 13369.089844 139.07663 4696.345703 139.113647 7502.107422 141.071579 1952.739868 141.092697 1611.763184 143.071014 1538.213501 143.085861 10563.103516 145.065918 1572.776367 145.101288 34953.019531 147.082214 2358.681641 147.116821 43501.03125 148.121399 5459.769531 149.061676 3233.375244 149.0961 52991.238281 149.132629 31389.914062 150.101501 7115.535645 150.136948 3527.823975 151.077301 6883.825684 151.111847 11452.00293 153.092178 2781.141602 153.129028 2455.098877 155.011551 1521.40332 155.087143 7346.134766 156.067291 6187.794434 157.10112 15185.75 158.106918 1638.14502 159.116623 39247.15625 160.122025 6012.348633 161.097366 6270.358398 161.132401 31719.673828 162.137009 4724.541504 163.076843 4930.505859 163.111343 12225.480469 163.148361 15871.519531 164.152603 1592.058594 165.056183 9528.097656 165.071548 8592.420898 165.077942 9144.951172 165.091019 213176.5625 165.129639 5232.938965 166.096512 7008.077148 167.071777 2107.294434 167.107986 2423.843262 169.103531 7578.700684 171.103149 2746.759033 171.116379 19407.121094 172.122528 1682.958252 173.098434 6999.268066 173.118469 2541.297119 173.132156 17603.798828 174.137085 2518.232178 175.112045 16982.380859 175.148224 22445.566406 176.153275 2898.121338 177.090652 13236.769531 177.127441 11979.09375 177.166199 6300.593262 179.070587 19422.556641 179.109192 6910.105469 180.075119 5279.915039 180.103378 2583.871826 182.081329 14244.583008 183.116898 10262.466797 184.073532 37566.121094 185.097992 3090.148682 185.132706 18954.357422 186.137344 2590.005615 187.114349 9491.119141 187.148422 18911.701172 188.154266 3152.433838 189.093948 7329.685547 189.127655 13665.026367 189.164001 13914.953125 190.133102 1709.54248 191.106766 14566.104492 191.14592 8853.301758 191.181335 3419.324951 193.124496 3314.987061 195.066772 2654.411133 195.119232 3206.685791 197.119293 2278.416992 197.132385 10376.763672 199.112152 13384.949219 199.148636 18240.398438 200.154419 2486.167969 201.130463 6751.951172 201.164276 24706.535156 202.107712 16066.858398 202.16925 2641.863037 203.109924 28248.304688 203.143295 14547.257812 203.17952 11019.369141 205.088852 1880.981445 205.122391 48329.910156 205.160843 2141.13501 205.196655 2163.329346 206.128372 2424.010986 208.065628 3226.885498 209.132614 23982.460938 210.137405 3221.223633 211.115707 2082.12085 211.148575 30434.652344 212.154236 6044.851562 213.130844 12048.581055 213.163818 26311.580078 214.170181 2580.828369 215.146103 6935.343262 215.17923 36241.28125 216.185501 5483.233887 217.122025 12923.015625 217.16153 7918.754883 217.197113 2463.088379 219.141052 3150.890625 219.177673 7435.44043 221.155319 2343.187744 223.151169 2750.962646 225.130478 2152.308838 225.163223 14950.936523 226.170502 2603.061035 227.144501 5467.47998 227.179382 17893.181641 228.184784 1897.391846 229.125427 3119.855713 229.15892 20985.064453 229.197845 9175.262695 230.163239 3580.696045 230.200928 2704.743652 231.138 12940.407227 231.177551 10123.984375 239.146133 1814.887329 239.180008 12183.231445 240.185501 1867.889893 241.160812 2555.698975 241.167969 1802.070068 241.195099 36486.140625 243.139694 1866.265747 243.173706 10511.553711 243.213989 6714.419434 244.179916 2492.744873 245.157883 7012.972168 245.192322 3377.858398 245.227982 2136.305908 247.1707 2424.869141 251.18277 7344.91748 253.198822 8951.367188 254.200546 1853.99585 255.174591 13318.490234 255.213852 6880.073242 256.182068 2519.835449 257.156677 1579.90918 257.192749 6864.120605 259.172241 2803.841064 265.197784 3497.327637 267.17691 2750.581055 269.189575 17395.537109 271.208466 5974.322754 273.188812 2456.210693 277.218506 3190.554932 279.213165 1890.991699 287.199646 16800.603516 289.217712 3381.327393 296.189941 2322.560791 297.224884 11802.504883 297.259277 2124.299561 298.228363 1974.964966 301.183167 7099.513184 301.217316 2053.024658 302.18454 2307.156494 303.234985 2975.55127 313.183594 2117.528076 315.235382 2156.189941 321.256836 56299.113281 322.260223 16111.348633 325.257538 5609.069336 329.174011 14583.479492 330.179749 1949.40271 333.219757 10101.506836 336.218384 2337.600586 339.267792 81557.414062 340.271149 29021.8125 343.263153 13530.110352 344.19397 2942.734131 348.223083 2474.468262 351.237183 2472.731934 353.252502 6341.5 355.268372 6752.592773 369.246796 1976.574829 371.258636 18227.740234 379.304382 2146.935791 380.307709 2005.65625 397.310028 24727.947266 398.312775 12583.466797 415.321442 11208.234375 416.328827 5270.842285 423.33316 7710.592285 424.336639 2458.961182 440.319214 4013.671387 441.340027 6843.075684 447.346558 22201.533203 448.354736 5106.702148 450.272614 9782.974609 457.3526 2003.147095 458.326294 163392.8125 459.329498 63175.925781 460.341736 9281.84082 476.251404 2393.501465 476.338013 9995.314453 477.349854 6502.343262 478.320923 2340.633789 494.281189 2519.536377 494.367401 1670.124634 495.277283 11291.323242 496.282104 16365.529297 496.346802 6257.882324 END IONS BEGIN IONS TITLE=CCMSLIB00013579036 PEPMASS=492.37 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Val-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579036 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579036 SCANS=15 53.939934 1853.43457 55.018463 3667.410889 55.054775 35260.003906 57.034176 4500.949707 57.07045 16151.394531 61.952728 1907.540161 65.826469 1960.133667 67.054626 41160.039062 69.033943 2811.499268 69.07029 48247.890625 70.073738 2340.928711 71.049469 26786.861328 71.08577 19647.916016 72.081116 498394.3125 73.065193 2004.911255 73.078629 2209.955566 73.08445 5892.604492 74.096848 3731.051758 79.054359 34447.101562 81.033852 3934.307861 81.070114 111742.171875 81.074905 4188.170898 82.07325 4907.776367 83.049255 14294.286133 83.085724 45894.667969 84.080589 2736.00415 85.029015 2518.287354 85.064972 37943.460938 86.096756 4313.77832 87.044189 12084.6875 87.071159 2685.557129 91.054192 22835.673828 93.069962 85937.898438 94.073479 2976.265381 95.049263 9988.285156 95.085564 108719.375 96.088722 3717.44165 97.064911 21449.931641 97.101173 32309.617188 99.043938 13529.626953 99.080521 32714.337891 100.075829 35683.160156 100.945236 2493.574463 101.059853 15395.675781 105.069946 61862.621094 106.073196 2719.419678 107.049065 10991.478516 107.085571 122358.546875 108.088852 4048.134521 109.06488 21314.412109 109.071495 2836.446533 109.10125 109523.820312 110.105049 3548.278076 111.044212 11742.576172 111.08046 22828.052734 111.11676 5912.552734 113.059784 13723.206055 113.096039 4729.767578 115.038933 3716.081299 115.07547 3588.901123 116.070793 3534.267334 117.069633 19338.521484 118.086311 771460.625 119.085205 79297.929688 121.065117 18001.023438 121.101181 107881.28125 122.104797 2770.631348 123.080429 26728.267578 123.116852 49960.40625 124.075844 2505.121338 124.120399 2560.587402 125.059959 5550.643066 125.0961 64285.777344 126.091499 4704.935547 127.075508 11287.110352 127.111794 17952.28125 129.054504 5974.824219 129.070175 9545.107422 131.085602 46659.132812 133.064728 5416.461914 133.101227 93109.976562 134.104691 4779.239746 135.080719 25282.0625 135.116882 117605.507812 135.127121 4786.95166 136.120819 3598.466064 137.059204 3130.786621 137.096008 19664.408203 137.132401 11635.1875 138.056 2644.30835 138.100067 2529.133301 138.593674 2704.276855 139.075668 11026.076172 139.111694 16320.258789 141.070969 3115.028076 141.091309 10795.831055 143.070404 4525.123047 143.08551 28688.429688 143.106598 35064.753906 145.101242 74909.921875 147.080582 9853.069336 147.116943 82302.382812 148.120071 5416.234375 149.096252 472603.96875 149.132538 63408.417969 150.099564 83144.726562 151.075546 14249.898438 151.11203 14659.245117 153.090866 5379.092773 153.127762 9672.412109 154.122665 19582.796875 155.086029 10663.115234 155.106659 5176.404297 156.10231 4462.10791 157.088516 3633.041016 157.101288 39163.609375 159.080795 8896.385742 159.116959 83379.0 160.120956 3730.447998 161.096542 24558.527344 161.132629 93458.625 162.136292 4345.969727 163.075684 3124.095947 163.112106 29883.244141 163.148056 34887.605469 165.091217 179513.53125 165.127838 8925.996094 166.084152 2895.410889 166.096146 4419.806641 167.069946 3738.561523 167.086273 4350.196289 167.107025 11281.414062 168.101822 3339.112305 169.101181 31112.017578 171.068085 2997.939453 171.116776 42031.523438 173.096375 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5230.682129 237.164841 5649.393066 239.142914 8807.390625 239.179886 38401.699219 240.159744 5557.063965 241.122498 3269.14502 241.19548 25323.251953 243.137589 3677.400635 243.174484 39929.554688 243.210526 29856.626953 244.176086 2957.592773 244.216583 3198.981689 245.154449 5015.806152 245.189926 17002.984375 245.227371 3235.383301 247.169098 9371.356445 249.184937 4312.750977 251.179977 10478.06543 252.158676 3266.906494 253.194962 12775.936523 254.174774 9568.993164 255.174927 5203.589844 255.211411 8711.689453 257.190247 24334.552734 259.16983 3608.988281 259.206848 3090.92627 261.144989 4861.685547 261.185425 5557.612793 263.162628 3166.591797 265.194885 20144.53125 266.175354 4160.330078 267.210144 4206.508301 268.190918 3269.640381 270.074738 5716.785156 271.204773 4977.975586 279.210052 10536.503906 280.189758 10416.655273 281.224823 3068.020996 283.167847 3352.307373 283.205414 4991.950684 285.18576 4063.618896 285.220856 2634.422852 289.216644 3638.903564 292.191376 3392.14624 293.191986 2530.979736 294.206482 16838.861328 295.209106 4251.054199 295.239044 18318.439453 297.167084 3796.807861 297.220947 35833.164062 297.256897 19950.384766 299.202362 4846.123535 306.207031 4452.037598 307.951569 2557.908691 308.222443 10865.317383 309.222626 3093.684814 311.200745 3620.469238 311.238434 5709.933105 311.272827 5605.356934 313.215454 4338.55957 320.222839 14169.863281 321.257416 187456.453125 322.260162 14191.897461 323.199371 4324.717773 325.177704 2969.018311 334.239899 8014.368164 339.268738 254441.25 340.271515 23575.4375 341.210876 5594.886719 341.248627 4497.452148 345.245026 3419.192383 346.238739 15991.073242 348.253357 14133.526367 350.27179 2779.198486 352.322723 3558.003662 357.279785 13184.282227 358.282623 9529.581055 360.255188 8653.966797 362.270691 3769.930664 374.270416 13839.429688 375.264526 2848.541016 377.267731 3305.730469 393.277985 3130.309082 410.343445 23859.199219 421.265717 4028.726807 421.314545 8768.916016 438.338837 10154.398438 439.324402 3780.395752 447.345978 32189.435547 448.349976 9543.974609 456.347626 632359.0625 457.292023 7591.322266 457.350983 74115.671875 473.288483 3915.883301 473.357758 11052.915039 474.296204 4916.633789 474.359283 99527.039062 475.300323 5662.155273 475.360321 5036.604004 491.296906 47793.472656 492.297363 28531.3125 492.372253 3429.874756 493.31427 38451.996094 518.419983 2529.318604 END IONS BEGIN IONS TITLE=CCMSLIB00013579037 PEPMASS=522.382 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Ile/Leu-bMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579037 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579037 SCANS=16 53.961788 711.614624 55.054771 1659.147461 57.070496 1040.015991 58.049873 631.474182 59.049664 929.093262 59.230038 656.611755 60.500908 705.087219 62.494659 834.864929 67.054665 5760.092285 69.033897 731.912537 69.07029 5636.078125 69.554466 706.210999 71.049416 892.768616 75.026688 10771.045898 79.054466 1272.290161 81.070152 15456.053711 82.073524 806.506287 83.049454 1557.638672 83.085823 6093.834473 84.044624 8030.268555 85.064941 8521.428711 86.096649 108226.898438 87.044266 4733.09082 87.099915 8479.389648 91.054451 1151.220215 92.053032 2129.478027 93.070114 10199.883789 93.494759 815.625305 95.04937 1513.704224 95.085777 20398.3125 97.065125 1674.517212 97.10144 4620.239258 97.956673 871.032959 99.080818 3691.319824 102.043388 913.329041 102.055244 7587.678711 104.107109 1527.623169 105.070183 8392.336914 107.049622 1011.42395 107.085854 17913.511719 108.011909 886.841248 108.089157 853.32843 109.065125 1906.163208 109.101547 15497.297852 110.10511 1001.550354 111.080765 1869.449219 114.874611 884.741943 116.071434 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209.133408 5314.682129 211.148712 10508.8125 213.164261 7077.71875 214.144363 3354.350098 215.143967 2005.920044 215.179825 10856.136719 217.158615 2083.985352 219.928894 984.944946 223.148346 1391.302246 225.164062 4865.59082 227.143112 1642.222778 227.179779 5218.363281 228.321106 862.439392 229.158997 7395.520996 229.195526 1794.328003 230.102859 1926.326782 231.174698 3733.73999 235.132538 929.852234 237.164505 1668.149292 239.179977 4032.858887 241.1586 1530.56958 241.195206 4034.842285 243.175278 3235.83374 243.211487 3705.784424 245.153015 925.431091 248.095383 1211.980347 249.164078 1172.035889 250.112152 1749.633789 251.179672 1559.883179 253.195541 4313.387207 255.174713 1394.454468 255.210892 1381.27832 257.190643 4103.336426 259.206177 897.399231 267.174591 1740.638916 269.190948 1456.222412 271.206268 1262.228394 277.142883 889.269104 283.206177 1264.474365 287.200165 1062.69397 291.158722 1047.821899 295.242798 3192.097168 297.221375 1058.713135 299.200897 1108.798584 315.195953 4061.438232 319.243225 6826.577637 321.257843 9210.745117 322.261932 3844.23877 333.206818 7635.662598 337.253418 11849.90332 338.256439 3464.507812 339.268646 14311.192383 340.272644 4618.118164 355.264435 4169.270508 369.31189 925.274475 369.70224 907.599182 379.300934 7663.813965 380.302521 1147.861572 397.31076 5430.0 422.344055 1192.312988 425.304565 3861.742432 427.203278 1007.562195 440.351807 1245.259888 447.347046 1306.096558 468.317352 1174.920166 468.348267 7860.708496 469.351959 1787.606201 486.32254 24322.417969 486.358521 9515.93457 487.32605 9101.180664 487.361603 3259.661621 488.328186 1002.464661 504.317657 1170.095215 506.331085 1970.973877 521.385864 1113.245972 522.323669 2757.164795 523.295166 1783.616089 523.391052 1276.997437 END IONS BEGIN IONS TITLE=CCMSLIB00013579038 PEPMASS=500.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Taurodeoxycholic acid - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579038 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579038 SCANS=17 53.039066 10579.935547 53.103783 6636.691406 54.473495 30617.722656 54.474632 11197.873047 55.018242 9025.222656 55.054764 116788.429688 55.570576 6919.963867 56.43959 6510.409668 57.070377 16167.210938 65.036797 6644.924805 65.740181 7819.185547 67.054611 274805.8125 69.070213 140727.515625 70.073738 8926.706055 71.049385 8674.506836 72.120789 7676.40332 74.329781 8568.103516 79.054459 206061.796875 80.052864 9198.208984 80.057785 13919.589844 81.070068 816888.9375 82.07341 37479.320312 83.049324 33334.582031 83.085709 289140.03125 84.089035 8651.65918 84.797096 7795.298828 85.064926 238105.703125 86.068306 9091.167969 91.054222 153454.0 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Citrulline-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579042 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579042 SCANS=21 79.054268 22489.615234 79.611458 3910.962402 81.070107 73465.804688 83.085655 19911.84375 85.064903 35385.578125 86.060318 4177.872559 91.054108 26659.771484 93.070023 53495.890625 93.867149 4062.261963 95.085594 71420.46875 97.065308 7648.775391 97.076149 18127.962891 97.101395 12341.566406 98.060318 8492.854492 99.080109 4037.019531 102.881607 5159.533203 105.070015 52710.824219 106.505699 4000.206787 107.085693 113621.445312 109.065216 4869.22998 109.101349 70100.148438 111.080757 16026.368164 111.117134 4842.739258 113.070999 235914.46875 114.055 72771.039062 114.752754 3644.588135 115.086708 678369.8125 116.070702 60339.28125 117.069885 7057.427734 119.085701 76967.140625 121.016411 4309.250977 121.023796 5442.817871 121.092857 6386.279297 121.101334 93448.976562 123.080406 15791.873047 123.116829 25512.234375 125.096237 36488.457031 130.097733 11698.535156 131.08577 37478.328125 133.101807 72530.0 135.080292 7103.477539 135.116898 162919.234375 137.087097 4457.083496 137.096222 17375.183594 137.132172 4893.344727 141.066452 8584.068359 143.085648 15377.299805 145.101486 60132.59375 147.116882 126682.65625 149.096497 25611.324219 149.132599 94996.742188 151.112411 19826.140625 153.127304 6624.376465 155.085342 9313.368164 157.101059 29627.041016 158.092438 13338.826172 159.076614 1013932.0625 159.116867 97886.28125 161.096161 9517.344727 161.119263 8001.146484 161.132614 141018.796875 163.111908 31299.537109 163.148422 42608.996094 165.127136 4729.706543 169.101349 30740.515625 171.117035 32245.583984 173.096603 8917.362305 173.132858 56489.222656 175.111542 25876.847656 175.148315 88270.914062 176.103165 170026.890625 176.81987 4196.494141 177.087265 8713.47168 177.127594 74164.679688 177.163574 19757.148438 179.857224 5324.478027 183.117249 24416.900391 185.132629 54149.304688 187.111984 7473.956543 187.148254 72956.375 189.126923 34118.777344 189.163605 49420.035156 191.143311 33827.734375 195.11351 7428.547363 196.125565 5575.299805 197.092712 15217.397461 197.131805 33247.042969 199.148178 80022.296875 201.128174 4821.369141 201.163757 128184.601562 203.105194 4843.632812 203.143356 79389.664062 203.179672 55339.878906 205.159256 21838.513672 209.131958 8137.826172 211.1483 173103.421875 213.163971 89307.929688 215.143936 18575.646484 215.179657 224846.625 217.1595 42155.210938 217.194977 33224.746094 219.174606 10019.672852 225.163773 116503.367188 227.158524 6434.272949 227.179764 86726.953125 229.15921 141194.0625 229.194809 102780.0 231.174698 46599.972656 237.164398 7802.983398 239.179535 89035.148438 241.118393 158368.75 241.156219 6056.534668 241.195724 58162.339844 243.174622 72679.984375 243.211411 60652.023438 245.190155 23318.880859 251.17894 25586.828125 253.19664 9057.126953 255.133957 13936.546875 255.211014 13625.943359 257.190399 59767.226562 265.195496 40809.765625 267.134003 7679.033203 267.211151 10482.799805 269.149963 9816.014648 269.19165 5173.182617 271.206421 7020.526367 277.557617 4274.265137 279.210938 17108.714844 281.149658 21181.384766 281.22699 12025.263672 283.166199 5497.964355 283.206299 9040.092773 293.149902 13983.285156 293.227966 10225.286133 295.165131 14312.220703 295.24176 34601.78125 297.221802 75972.546875 297.257477 31002.257812 307.166412 19540.492188 309.180389 8117.868652 311.239655 7931.414551 311.273895 18650.283203 319.243347 9387.509766 321.181641 23207.871094 321.257996 636682.25 323.1987 5611.615723 333.180756 10520.827148 335.197083 39027.28125 337.253265 15105.5625 339.268677 788967.5 347.197845 13767.744141 349.214417 24101.373047 356.296265 5829.597656 357.278168 12838.796875 361.212799 41928.480469 363.227783 13046.414062 375.227631 25495.947266 377.24527 7831.969238 387.22995 30144.976562 389.245453 29701.669922 401.246521 26122.244141 403.260193 18614.445312 415.260132 30397.855469 427.329315 6286.574707 435.335083 21725.123047 451.331085 14443.21582 453.347992 244275.890625 454.33374 20750.923828 469.34436 21198.523438 471.358643 939788.375 479.329071 27306.453125 489.369232 158398.078125 496.354523 44396.335938 497.337982 2041029.5 507.379028 11576.822266 514.364197 209518.953125 515.270752 8500.517578 515.348511 245314.28125 532.374939 462593.59375 533.357788 18626.238281 550.385254 682920.5 578.369019 5184.320801 END IONS BEGIN IONS TITLE=CCMSLIB00013579043 PEPMASS=450.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 57.0219; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003136511, Spectral Match to Glycodeoxycholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579043 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579043 SCANS=22 76.039955 3777517.5 79.054878 425321.4375 81.07045 1239070.875 83.085968 315410.5 85.065315 620555.875 90.839851 66447.53125 91.05452 391475.5625 93.070381 982517.75 93.491219 91280.398438 93.496078 71185.117188 95.086082 1322405.875 97.101257 171336.4375 105.064079 77106.914062 105.070229 973132.125 107.085938 1929995.5 109.064873 80878.46875 109.094643 84515.867188 109.101479 1240581.25 111.080429 201211.484375 112.075661 136198.109375 114.054893 132922.15625 117.069603 114042.65625 118.004044 61589.09375 119.078293 72407.796875 119.085861 1007180.4375 121.064835 62735.257812 121.10141 1596571.0 123.079979 215427.125 123.117111 435896.0 125.096153 470096.8125 126.091637 65975.078125 131.085449 568851.8125 133.101318 1447455.0 135.080048 211249.25 135.116913 2440751.75 137.096115 295441.53125 137.13295 61593.609375 138.090942 100000.65625 142.05014 100234.546875 143.085663 304624.6875 145.101196 903378.5625 147.116821 1877157.625 149.096329 506953.3125 149.132553 1662639.75 151.11145 206391.171875 155.085144 113889.25 156.065277 290416.875 157.101227 494083.84375 158.081177 2352812.0 159.117035 1325690.625 161.09613 67451.796875 161.119537 127394.921875 161.132446 2300187.5 163.111328 506042.0 163.148163 828714.25 164.106262 78483.351562 165.127411 74479.148438 166.086273 56394.890625 166.122147 93235.710938 169.101151 383908.75 171.116837 525986.5625 172.096375 385639.28125 173.096405 146942.265625 173.132629 897644.25 175.112366 401094.0 175.148117 1219647.25 177.113373 96010.046875 177.12735 1234505.625 177.163452 281584.40625 183.116638 323731.09375 184.096802 233271.8125 185.132645 1034816.625 186.112427 138240.09375 187.111008 207367.25 187.148102 1066677.125 189.127579 576773.5 189.143143 69423.804688 189.146255 69490.445312 189.163528 772686.375 191.142624 449415.53125 191.179962 101311.476562 197.132568 367910.8125 198.112198 265123.3125 199.148285 1029673.0625 200.127487 117642.429688 201.125854 67699.765625 201.163803 1837760.75 202.545837 56665.433594 203.143036 1375671.875 203.179413 938566.125 205.159225 283643.5625 209.132202 101702.8125 210.112396 306180.9375 211.148239 2305008.75 212.128342 346758.1875 213.163956 1185797.625 213.807083 64930.046875 215.142731 211855.78125 215.179459 3623225.5 217.158966 667471.125 217.194061 378259.0625 219.174026 89423.984375 224.128113 424125.96875 225.163696 1449481.375 226.143311 177713.046875 227.179138 1143785.75 229.158966 1949923.5 229.194458 1328117.0 231.174545 665138.375 233.189667 70550.578125 237.163956 135142.671875 238.143524 466840.5625 239.179581 908866.0625 240.159073 77460.875 241.195114 625715.625 243.174271 984161.5625 243.210938 1016763.0625 245.189926 356500.1875 250.143723 195305.09375 251.178833 251673.046875 251.651505 55462.3125 252.159622 855035.5625 253.195251 122695.265625 255.210724 78713.070312 257.190002 764463.125 264.159851 163910.03125 265.195374 508812.15625 266.175537 501129.40625 273.221161 66433.3125 278.175415 773255.4375 279.210541 188258.140625 280.189941 303336.40625 281.225342 173407.875 283.205322 141939.8125 290.173615 90910.0625 292.191528 446857.5 293.223419 84765.351562 294.205963 133443.0 295.243439 515902.4375 297.220856 605188.1875 297.257568 577715.4375 304.190582 833401.75 306.206207 491830.4375 308.21991 101244.4375 311.273682 282238.96875 318.205902 475142.3125 320.223053 339759.25 321.257629 6779535.5 332.222504 546302.5 334.240448 99171.21875 339.268158 10148107.0 355.262817 82438.40625 357.278351 116573.1875 358.242706 103388.039062 368.295959 60723.714844 396.289581 400207.4375 404.254822 241719.25 414.300323 29324084.0 432.311066 1007595.125 450.257996 83220.523438 END IONS BEGIN IONS TITLE=CCMSLIB00013579044 PEPMASS=508.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Asp-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579044 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579044 SCANS=23 79.054871 7572.830078 80.055145 7951.335449 81.070488 28487.214844 83.086281 10289.28125 84.08139 3489.416992 85.065544 10766.416992 87.044708 6022.779297 88.039948 25318.951172 89.060326 26557.007812 91.054878 10159.946289 93.07032 17171.416016 95.049675 3981.25293 95.086029 29114.910156 97.065422 4836.319824 99.081245 7440.090332 99.806679 3147.009277 102.068031 6629.411133 105.070435 16525.097656 107.086052 34433.734375 109.101448 19920.320312 111.080933 4961.472656 116.034843 16827.060547 116.071182 7356.069336 117.070168 3885.955322 117.091301 3078.4021 119.086098 10714.349609 121.101501 24679.529297 123.081047 5439.570312 123.11731 10587.249023 124.081467 3295.255371 125.096603 12948.075195 131.086029 6699.850586 133.086243 25078.138672 133.101456 20320.289062 134.045044 154535.140625 134.081268 4586.160645 135.080872 5831.325684 135.117081 29272.505859 136.076416 3734.625732 137.096085 3758.725342 137.132523 3826.893799 139.111679 3872.028809 143.085739 4660.874023 145.10141 16354.256836 146.094421 3777.427979 147.117218 24542.589844 149.096497 8439.888672 149.132874 19003.544922 151.112015 7557.192871 153.091965 4286.287598 153.130096 2927.562012 155.097992 3775.335449 157.101669 11534.417969 159.116837 22137.791016 161.096252 3706.565918 161.133041 19443.181641 162.091614 5454.14502 163.111526 8793.496094 163.148163 9549.547852 169.101837 5470.687012 169.12384 3225.399414 171.117371 11375.770508 173.132614 14505.425781 175.112015 10265.418945 175.148376 14347.764648 177.112503 14238.643555 177.125061 15171.03418 177.163498 6573.875488 178.122849 3345.877686 183.118469 5101.258301 185.132767 13829.642578 187.112244 3548.375488 187.149139 15986.157227 189.12767 16722.785156 189.1642 9407.974609 191.070374 3301.708984 191.143036 7523.833008 193.021439 3225.073242 196.061218 4465.492676 196.13327 4655.44043 197.132431 7655.824707 198.07605 3300.851074 199.148575 11945.192383 201.163345 18505.740234 203.144028 17384.984375 203.179733 9580.514648 205.160629 3579.684814 206.155014 3855.131592 208.097305 8369.293945 211.149033 28792.095703 213.164368 16004.498047 215.143661 3487.714355 215.17955 33245.617188 216.086655 10408.392578 217.158936 6018.085938 217.195724 5165.098145 221.138046 14876.806641 221.64183 3479.327148 225.164139 18014.072266 227.18045 18025.710938 229.159348 22978.550781 229.195816 10651.642578 231.174179 8820.726562 236.124283 4085.550781 239.179352 9540.141602 241.196136 8557.795898 243.174911 11438.476562 243.211304 8643.708984 245.191711 3945.095215 247.170258 3641.52417 253.196793 3660.229004 257.188995 6918.671387 277.217834 4581.447754 295.240204 5460.546875 297.221527 15696.820312 297.255463 6649.991699 304.190918 3527.983154 310.165619 5323.93457 311.2742 5126.881348 321.257721 81700.664062 336.180145 6802.214355 339.268555 129020.765625 350.196503 7002.694336 353.216156 5023.772949 357.276855 5503.871094 362.195374 4815.037598 364.209229 7608.847656 390.227478 6412.538086 401.286804 3586.512451 413.302216 4158.385742 419.294525 9534.949219 437.303619 13260.567383 448.23053 6898.618164 454.286591 5183.0625 454.337402 7095.948242 455.315857 12641.74707 467.219482 3744.485107 472.304565 271178.28125 490.315857 15311.851562 500.893494 3863.645996 508.278625 45900.007812 508.352905 32331.392578 520.346985 3662.368164 END IONS BEGIN IONS TITLE=CCMSLIB00013579045 PEPMASS=552.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 143.0588; sirius atomic difference: 6C, 9H, 1N, 3O; buddy atomic difference: 6C, 9H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579045 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579045 SCANS=24 54.343243 1441.617432 55.05471 6392.673828 56.04998 3992.470459 59.049545 1886.419556 67.054512 10541.550781 69.033775 8144.641113 69.070312 6110.867188 69.106743 1322.999023 70.065399 13831.12793 71.049423 9758.043945 72.044739 7087.07959 72.080887 3636.248291 73.028648 12608.380859 73.065109 3727.571045 79.054474 7721.09668 80.049713 2840.416504 80.054398 3527.408447 81.033585 28853.234375 81.069962 18589.576172 83.049118 7097.521484 83.085701 2587.846191 83.157654 1925.286011 84.044449 6154.167969 84.080849 10929.603516 85.028351 8542.356445 85.064766 9662.674805 86.096413 17716.451172 87.044121 26643.265625 88.039452 1822.071655 88.801666 1476.470093 89.059723 68220.304688 90.063232 2415.464111 91.054161 8406.448242 91.571411 1473.25708 93.069603 11529.96582 95.049065 13827.389648 95.085579 17816.404297 96.044334 273681.40625 97.028358 176461.890625 97.047737 7430.957031 97.064827 2744.91626 98.031525 2475.260986 98.05999 30584.369141 99.044098 5786.88623 99.08046 2979.993896 100.075638 9952.214844 101.059822 15620.388672 102.054939 1851.76123 102.06736 6461.542969 105.069809 16678.103516 107.085419 19768.701172 108.044289 9290.626953 109.064766 3602.332764 109.101173 8274.282227 110.059998 23309.150391 110.071495 3934.63208 111.043922 3145.697266 111.080223 1970.533936 112.075531 3178.858643 114.054855 9206.839844 115.039001 1820.78064 115.075188 2329.756348 116.070663 2703.954102 117.069771 2658.255371 119.085571 20234.298828 120.080521 3085.279297 121.065125 3150.368408 121.101196 13127.366211 123.080376 9764.826172 123.116455 3043.094238 124.075539 2134.563721 125.095917 10564.745117 126.054901 266176.5 126.090919 2985.708252 127.039093 14924.060547 127.058395 6129.361816 127.111298 1812.090332 129.069366 2068.725586 129.102249 2286.269287 131.070129 3069.010254 131.085403 12187.12207 131.28125 1508.223145 132.101959 2770.55542 133.085815 38620.953125 133.10112 12879.858398 135.08078 3331.224365 135.116852 11926.56543 136.075928 2925.536133 137.096298 2614.781494 137.614594 1854.567749 138.073685 2025.644043 143.085388 3359.771729 144.065506 449825.90625 145.049332 2213.865967 145.068893 11817.643555 145.1008 13923.929688 147.116638 13756.619141 149.096191 7309.67627 149.132782 3270.999023 151.075104 2008.286011 151.111206 2108.4375 154.122925 1618.787842 155.085632 1971.045776 157.101089 11511.15332 159.116577 21066.572266 161.120605 1661.898315 161.131989 13079.395508 162.076263 19673.197266 163.111282 2287.57373 163.148087 2158.057617 165.092377 1703.306641 165.127319 2659.721924 166.08725 2481.235107 169.101135 3379.731689 171.117126 6573.823242 173.132095 10266.848633 175.096405 2207.49292 175.111069 3292.241943 175.148499 2020.494141 177.112305 16032.304688 177.12674 2804.591309 180.101868 2365.78125 183.116974 3382.115234 185.132446 9880.935547 187.10994 3743.962402 187.148117 2597.056152 189.12709 2818.948486 189.163879 1821.65918 191.106369 2361.655762 193.121658 6976.636719 195.116974 3157.821045 196.095886 2250.745605 197.132904 3307.307373 198.074371 1718.381592 199.11113 2489.207031 199.148087 13311.007812 201.130081 1751.042847 201.163712 7620.523926 208.096863 2566.585205 209.132629 30280.623047 210.136215 2785.87207 211.148804 15331.260742 213.127136 2880.39502 213.163773 28719.587891 215.143188 3192.291016 215.179047 6366.244629 221.137421 2980.630127 223.147766 9616.09668 225.164169 13508.058594 227.143158 24712.726562 227.178558 11376.144531 229.157471 9549.518555 235.148712 2612.074463 237.163849 3891.31958 239.145142 2744.597168 239.179199 6904.043945 241.157913 8157.438477 241.194946 7070.407715 243.173782 7092.960449 244.118027 3217.41748 249.164658 3003.338867 251.179581 3262.049805 253.158447 2713.25293 253.194916 6648.238281 255.174698 8452.005859 263.179443 2693.944824 267.173981 1915.679199 267.209595 1913.997681 281.189056 2331.574463 283.173309 2449.788818 283.205353 1964.86145 293.224762 2936.126953 295.205261 16389.439453 295.23938 5642.786621 297.578247 1719.742554 309.255585 5983.206055 311.199829 1608.172119 317.224304 2732.190918 319.242065 40973.941406 320.245331 2862.362305 333.221039 10181.861328 335.235962 16133.953125 337.252319 90216.578125 338.256439 8016.804688 339.020721 1595.268555 350.247406 9306.085938 353.252594 1939.487793 354.279175 18300.960938 355.262482 21875.527344 364.266357 1897.526855 366.276428 1826.561279 415.263031 1802.217773 432.290955 10761.513672 444.817505 1646.535156 447.347137 7437.711426 450.301422 14010.463867 455.315521 3168.705566 459.832886 1765.120605 462.299255 11629.033203 468.309479 7479.305664 480.311768 7905.353027 486.321381 42613.910156 487.324738 3984.40918 498.321869 36663.144531 499.323944 3329.656494 516.263733 2422.702881 516.332397 27446.328125 517.335083 7206.19043 534.344666 18887.443359 551.292236 3208.19751 551.365173 9121.967773 551.803711 3596.165527 551.97644 2266.101807 552.35907 43856.011719 552.799133 2016.410889 553.359436 6652.777344 END IONS BEGIN IONS TITLE=CCMSLIB00013579046 PEPMASS=552.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579046 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579046 SCANS=25 51.485268 1064.574097 55.054684 3096.500732 56.049908 6174.730469 58.041817 2461.92749 59.049419 1696.533203 67.054565 5695.375977 69.033699 2954.334961 69.070129 2110.55957 70.065453 2255.621094 71.049469 10009.791016 73.028717 15109.322266 73.064903 3191.834473 74.060242 3329.51001 79.054306 5912.349609 80.054626 6253.296387 81.069901 16961.017578 83.04921 8424.091797 83.085403 4792.143555 83.552879 1430.935669 84.080727 1658.061279 85.028397 8874.983398 85.064812 5679.565918 87.044136 25244.046875 89.059677 66460.21875 90.063141 2329.46875 91.054184 3193.775879 93.069695 11073.136719 95.049187 5719.960938 95.085464 12426.474609 97.065002 2733.644531 97.827667 1280.592285 99.043602 1976.155396 99.080376 1357.669312 101.059441 3154.563965 102.054916 22932.621094 102.066772 5653.902832 103.039207 2167.935791 105.069778 12807.526367 107.08522 13073.876953 109.064507 2135.802002 109.101318 10131.459961 110.060165 1819.377319 110.071114 1688.726318 111.080505 2281.540527 113.963272 1589.348389 117.069626 2889.730225 119.085579 8250.365234 120.065407 6428.662598 121.064453 1860.033203 121.100937 8722.114258 122.879456 1335.115356 123.080208 6415.804688 123.116966 2528.389893 124.082153 1765.947266 128.069611 1636.074951 131.070206 2422.890381 131.085373 9785.894531 133.06488 1560.743286 133.085876 33331.027344 133.100754 11193.44043 135.081116 1809.505493 135.116669 7414.458496 136.075043 1591.375732 137.083008 1383.696411 137.09613 2264.182861 143.085297 7313.959961 144.065521 1440.431519 145.047791 1678.791748 145.101044 9654.486328 147.116974 7843.092285 148.003448 1752.702393 149.095703 2109.572266 149.132874 2656.240479 151.111954 1776.255493 152.037613 1897.527466 155.085571 2201.854492 156.065384 25318.458984 157.101257 9837.293945 158.080551 7456.604492 159.116806 16537.404297 161.132401 5928.265137 162.075958 50235.839844 165.091431 3092.125977 166.087204 1744.738647 169.101257 7341.155273 171.116653 6758.986328 173.132156 7126.287598 175.112 6280.299316 175.147186 2910.881104 177.111954 14009.606445 177.126343 2964.044434 183.117218 2828.662598 184.096786 3625.630859 185.132462 5740.066895 187.111267 2096.614258 187.148529 3419.767578 189.12738 2346.196533 195.95784 1730.952515 199.147934 6507.95459 201.128815 1546.713501 201.16394 6134.511719 207.053192 1723.407349 209.132462 17735.126953 211.147507 8461.773438 213.163559 14410.46582 223.148621 7286.071777 225.163879 7994.54541 227.144028 10886.185547 227.179764 11856.18457 227.199753 2261.296143 228.184296 1576.223877 237.163498 3514.838135 239.179993 2432.610107 241.194687 7011.364258 244.117126 6292.076172 253.194366 1953.687378 255.174759 2602.395508 255.210403 1735.315918 263.180054 2848.933594 265.833679 2299.934814 293.226044 3220.89917 295.206421 3428.873535 295.242065 7279.117676 319.24173 34043.730469 320.245483 5633.646484 337.252258 44703.59375 338.255615 2820.100098 355.261993 2632.412109 392.287354 1714.047485 397.559998 1496.493042 428.279236 1565.154541 438.299713 45965.085938 439.301056 6104.744141 447.34726 8211.816406 455.316437 10076.189453 456.312164 10335.728516 459.232361 1755.365479 473.324799 6013.431641 474.321686 3325.068115 498.320587 39268.769531 499.326172 5525.331543 516.335815 1528.764648 551.36615 15684.032227 551.801025 2474.878662 551.978394 4498.245605 552.296082 7155.83252 552.371643 2391.591797 553.315125 1631.609131 END IONS BEGIN IONS TITLE=CCMSLIB00013579047 PEPMASS=554.369 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 145.0742; sirius atomic difference: 6C, 11H, 1N, 3O; buddy atomic difference: 6C, 11H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579047 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579047 SCANS=26 54.705376 1335.8125 55.054722 3093.524902 57.033943 3400.97583 57.070255 1548.398926 59.049629 1297.998169 61.519726 1172.85376 65.916313 1344.033325 67.054443 7402.994629 69.033882 2522.555176 69.070213 3548.75415 71.04937 3028.937012 72.938148 1526.212646 73.028679 13034.705078 73.06498 8884.268555 74.023849 10113.294922 75.04422 2195.259033 79.054375 7479.662109 79.244629 1446.513062 80.054634 3584.015381 81.069946 16049.000977 82.065445 11611.823242 83.049156 9576.013672 83.085396 6787.814941 83.853867 1407.61145 84.081009 2468.090332 85.064789 6385.949707 86.096375 1882.4021 87.044144 18696.794922 89.054497 3014.090088 89.059715 68255.046875 90.063309 2569.748535 91.054161 2685.666016 93.069817 9715.548828 95.048813 1832.77771 95.085365 12778.049805 96.824097 1616.007935 97.064186 1879.870239 97.101097 3604.963623 100.0756 34011.472656 101.059639 14346.447266 102.067497 2972.838379 103.03891 8300.022461 105.069786 9847.023438 107.085686 12477.080078 109.10112 11562.542969 113.059761 1926.307129 115.075073 1542.231689 117.069214 1538.328735 118.086266 24619.921875 119.085159 13354.225586 121.06488 1563.991455 121.100861 11751.420898 123.080658 6292.890625 123.116882 2600.462646 125.096138 6290.305176 128.070511 25390.404297 130.064621 1646.522461 131.085587 6287.757812 132.440903 1764.673462 133.085938 29797.71875 133.101257 9402.813477 135.116608 9235.368164 137.096939 2458.838135 142.937958 2508.32666 143.08548 3281.709961 143.105835 1445.746704 145.100784 14345.493164 146.081146 61612.117188 147.116745 8969.803711 149.095963 2457.133789 149.132538 2150.390869 155.085922 2900.097656 157.101059 9349.273438 159.104218 1756.157349 159.115906 12169.78418 161.132401 6029.865234 163.111206 2220.019775 164.091797 144054.28125 165.094452 6514.725586 166.088928 1941.08252 169.100967 3450.428955 171.117767 5389.567383 173.132355 6297.049805 175.097321 1869.335327 175.111389 2296.393066 175.149185 1916.077026 177.112503 12089.666016 177.125671 2046.530151 180.101898 3138.569336 183.117035 2772.279053 185.132401 8044.549805 187.147446 3326.451172 199.132889 4287.720703 199.148193 9387.754883 200.136017 3184.157471 201.16304 2588.724365 209.132568 21994.152344 210.134995 2298.076172 211.148026 9518.583984 213.163574 11489.791992 215.144089 2107.686768 215.179779 2318.583252 217.103394 1613.184082 221.138245 1550.391846 223.148438 6841.142578 225.16362 8586.405273 227.143265 19315.75 227.179535 7106.475586 227.200867 2515.61084 228.124725 2050.654053 229.142288 18031.058594 237.16394 6659.771484 239.179001 2849.51123 241.159836 2862.547852 241.196091 3670.489502 242.164093 2105.80835 243.174133 3002.853027 246.133713 11481.333984 251.180359 2268.638428 253.196518 2671.481934 255.174057 7097.586426 263.177582 1685.152954 283.174774 2673.941895 293.22641 2062.477051 295.205902 3488.006592 295.238434 2546.871582 297.151489 3565.193359 305.746857 1688.383301 309.222626 2108.554932 319.241364 43625.144531 320.245728 2693.900391 332.179443 1945.555542 337.252228 98708.578125 338.254547 10496.714844 355.263428 10072.40332 356.857025 1673.673828 373.275635 1814.322998 393.214447 2122.533447 395.229156 2084.906006 403.215027 12730.293945 404.218262 2460.189697 415.243042 9984.955078 421.22644 20786.621094 422.230927 9593.049805 437.300659 2054.903809 439.319214 3641.692627 447.345642 9262.763672 455.313843 22497.441406 456.317108 23735.423828 457.329163 58746.328125 473.324982 14215.290039 474.329224 12577.084961 475.33847 19571.619141 482.326569 38063.230469 483.328766 2570.218506 495.19455 2092.830566 500.33725 59214.867188 501.339783 7844.228027 507.302948 2947.910156 518.346863 8041.807617 536.357117 2962.814209 553.301331 11961.692383 554.302063 11973.381836 END IONS BEGIN IONS TITLE=CCMSLIB00013579048 PEPMASS=555.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579048 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579048 SCANS=27 54.711185 1319.111328 55.054657 5705.906738 57.034023 1913.40979 57.070068 1376.436279 58.041691 20106.939453 58.543293 2581.334717 59.003704 1399.414917 59.049553 2706.868896 60.081146 1649.397827 61.38068 1218.815918 62.639286 1223.59021 67.015686 6182.89502 67.054504 9298.773438 69.033646 2931.588135 69.070061 6028.666992 71.049347 9970.163086 72.105743 1475.065674 73.028595 100189.679688 73.064972 22870.152344 74.031952 2431.222168 79.054199 8791.630859 80.050034 2021.529175 80.054565 48526.785156 80.556259 1731.27417 81.033699 2102.487061 81.069946 16999.183594 83.049049 6270.733887 83.085594 3554.516602 84.04425 7477.026855 84.081337 1853.572388 85.028374 6867.67334 85.064835 6619.92334 85.563614 1690.533813 86.096428 7870.523926 87.04406 65228.15625 89.059669 272183.0625 90.062912 7999.006348 91.054092 7044.052734 93.069702 12529.960938 94.065117 2187.143555 95.049217 3037.90918 95.085587 18010.582031 97.06498 2806.284912 97.100929 3325.973633 99.04393 3813.225586 99.080353 2226.538086 101.059555 2820.118164 102.054642 7526.608887 102.061211 2528.989258 102.067528 55607.867188 102.569054 5874.614746 103.038773 8374.612305 105.069656 8940.543945 107.069901 7037.661621 107.08551 13907.813477 109.101082 11718.759766 111.044014 1523.352173 111.073067 1541.698853 111.080399 3252.397217 113.059525 7091.545898 113.715302 1709.059082 115.075241 6820.514648 117.069687 2382.236328 117.090836 10784.50293 119.085289 10709.666016 120.065262 3341.440674 121.101074 14272.068359 122.027054 1773.937744 122.387466 3639.841064 123.080254 1575.450562 123.116737 6582.791016 124.080688 29606.216797 125.096024 2019.835571 126.021576 3441.733887 130.049835 15654.933594 130.086105 2629.289307 131.070496 12154.265625 131.085449 9099.442383 132.101852 5697.142578 133.0858 139015.03125 133.100479 13879.568359 134.089172 8204.985352 135.116562 8166.245117 137.063065 8151.235352 137.095551 2284.343506 139.051285 3691.352783 139.111008 1998.602417 142.938354 10257.766602 143.08551 3329.719238 144.076782 3134.233398 145.101013 10061.723633 145.734955 6640.015625 146.083145 1826.94751 146.093735 16370.746094 147.116425 9667.206055 148.060287 49443.761719 149.095993 3233.057129 149.132248 2161.429199 151.075882 1474.727051 152.058884 1888.082886 155.087891 2200.172852 155.097824 12969.024414 155.600616 2201.164307 157.101868 3084.123535 159.11673 12508.917969 161.132294 6685.245605 161.411758 1629.497437 162.112717 16153.189453 164.104095 3412.565674 165.090729 8926.320312 166.08989 3720.169189 168.106461 8210.219727 170.614044 1459.695801 171.116394 3804.020752 173.095825 1798.34436 173.132477 5875.69043 174.072647 2109.723389 175.096176 6418.43457 175.110703 2231.081055 177.112198 50977.214844 177.127014 3902.973633 178.115997 2957.069092 185.132858 2572.241211 187.147491 3290.459717 188.102982 6381.048828 189.128159 2121.776123 189.161224 2334.811035 190.120132 2290.704346 196.086029 1784.865112 197.115662 1555.334473 197.132645 2458.248535 199.093826 1589.106812 199.125809 11561.536133 199.147934 8368.532227 201.162354 1900.047852 205.120697 2636.830322 209.132492 11683.719727 211.148544 6110.613281 212.150925 2247.193359 213.165085 10870.639648 215.18071 1889.451172 221.138077 20161.986328 222.143417 2037.236572 223.14801 2776.911133 225.164185 3731.918213 227.143204 6851.616699 227.178207 4465.971191 230.102356 2382.401123 230.146133 1813.602417 237.163422 2079.536377 238.141602 1834.202637 238.642258 2783.549072 239.148727 3617.933594 243.149857 2694.734863 243.172562 2150.546631 253.159073 1695.707642 257.151184 2449.398682 283.174683 6602.505371 299.137665 2744.850342 299.168396 2290.589844 315.192383 2359.787109 319.242432 17697.265625 337.252136 36511.160156 338.253632 2724.088623 375.215515 1958.612793 401.30777 2235.158203 435.233826 2830.967041 447.347137 20409.341797 448.350891 2106.104248 448.802368 2766.516846 456.310913 2074.446289 457.326477 20393.363281 457.809662 3365.971191 458.32196 2686.828613 463.061157 1728.172363 466.311035 11670.086914 466.813202 6011.505371 467.314789 2870.25708 475.338837 24007.974609 476.343994 2223.307861 484.305023 44320.761719 485.305725 2343.668945 491.331726 1998.925903 495.248962 2446.444336 502.314911 15905.746094 503.315369 2333.592529 520.325439 6047.962891 554.361938 14054.271484 555.282043 15655.707031 555.368652 11657.69043 556.273499 2750.595215 END IONS BEGIN IONS TITLE=CCMSLIB00013579049 PEPMASS=556.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0353; sirius atomic difference: 5C, 9H, 1N, 2O, 1S; buddy atomic difference: 9C, 1H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579049 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579049 SCANS=28 55.054722 2590.741699 56.047218 2107.597412 56.04998 57733.355469 59.946896 1211.193359 64.284691 1213.158813 66.890808 1504.083252 70.065445 9785.814453 72.013992 1565.646362 72.081055 7544.466797 74.023926 101365.203125 75.026581 77201.90625 81.070137 9506.577148 84.04451 2801.814209 86.09655 22171.519531 89.385155 1619.947998 91.054138 1496.116821 93.069954 5485.577637 95.085472 7425.907715 102.055061 17164.591797 105.070351 2851.623291 107.085556 9552.337891 109.101112 2907.431885 116.07074 2799.366211 119.085747 8976.759766 120.048012 2086.396484 120.08107 8884.879883 120.38456 1348.006958 121.101036 3587.215576 123.080177 6749.041504 123.116493 1692.20874 125.096588 5682.090332 126.021675 1645.354004 129.102173 2103.512939 131.01651 2456.938721 131.085495 2906.989258 132.102325 1493.377563 133.101181 6589.322754 135.116959 3405.990234 143.085724 5688.994629 145.10141 8160.447754 147.116898 6431.621094 148.042557 2261.477295 149.026901 52807.910156 156.065872 20161.5 157.101059 3093.349609 158.081131 6962.510742 159.116669 10528.399414 161.133606 3030.275146 166.053421 381661.25 167.056168 8795.227539 169.100433 1801.878052 171.116196 3059.591797 173.132217 2887.483887 175.112335 3468.304443 183.115768 2813.134033 184.096466 3259.541016 185.132385 6511.941895 187.111526 2445.178223 187.148575 2189.838135 189.127625 2202.881592 197.132843 2909.096924 199.147842 9147.177734 201.123764 2512.130615 201.163788 6282.700684 203.141113 1634.733032 209.13266 19984.447266 211.14856 12615.091797 213.164154 13986.794922 215.178177 2251.422119 223.149078 7082.134766 224.129059 1746.174683 225.163528 8868.780273 227.144028 13262.509766 227.179001 8118.308105 229.158997 10454.617188 237.163681 10283.179688 239.179504 3705.939697 241.158813 6341.139648 241.195862 2533.66748 243.175827 3270.171143 248.095413 2281.521484 253.194504 3056.405273 255.174805 9416.199219 263.180573 1696.321167 277.195374 2110.228271 281.193451 2859.328857 293.226593 6934.701172 295.205383 20651.923828 295.241425 7699.471191 309.221466 1953.845093 309.255737 2766.533203 319.242432 67477.179688 320.246521 3689.886719 337.252625 133216.5625 338.256042 13190.095703 343.724854 1612.738159 355.263031 7096.749023 396.536774 1641.993408 420.293915 1903.118896 438.300812 62179.839844 439.302094 6199.557129 447.345337 2497.379395 456.312592 5958.48584 484.290192 3319.016113 502.298767 72130.25 503.303345 9602.194336 520.307068 16457.578125 538.324158 2926.487061 555.244019 11886.709961 556.245911 7892.750977 END IONS BEGIN IONS TITLE=CCMSLIB00013579050 PEPMASS=431.315 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579050 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579050 SCANS=29 53.250893 1166.432617 54.974033 995.050171 55.018444 1616.178467 57.033981 2124.936035 67.054459 3199.951172 69.070129 2656.93042 77.523071 1189.776733 79.05426 1701.327271 80.085938 1360.148926 81.070137 7603.498535 85.064697 2399.156494 90.914932 1140.494873 93.069794 3916.737549 95.085594 7076.567871 101.059647 3702.801025 105.069756 2648.377441 107.08567 7203.361816 109.101128 8797.685547 119.085609 8029.607422 121.101189 6919.500977 123.117035 1993.576538 129.054672 11401.038086 131.085587 1672.399536 133.100891 3309.311279 135.08046 17963.515625 135.11673 7229.248047 143.085419 2278.625488 145.101288 3970.168945 147.116821 5787.75 149.095673 3157.197266 149.132416 5589.412109 157.101532 1702.615479 159.116867 5831.4375 161.132477 5398.002441 163.112717 1737.249878 163.147766 2530.650879 169.101807 2213.649902 171.117554 3268.023682 173.132614 3065.195312 175.147903 2414.717285 177.127182 1795.171631 183.117188 1638.254883 185.132065 2882.330322 187.148468 3412.05835 189.12677 1937.63501 199.147491 2137.319824 201.163437 4828.947266 203.142975 4543.541992 203.179001 3225.003418 211.148132 5372.735352 213.164291 3290.044678 215.179459 6939.024902 217.15889 1711.135376 225.163788 4831.796875 227.178925 2846.379639 229.158829 6057.197754 229.194107 1846.182861 239.178848 3742.07959 243.174728 3264.915527 265.196472 1641.956909 269.190918 1572.13208 295.190979 1689.600098 297.256836 1768.315552 321.205505 2574.205811 321.257996 18150.201172 335.222412 3129.11084 339.268158 22636.277344 361.601624 1448.857178 413.234406 2249.589111 413.307098 4714.914551 431.254852 2660.564453 431.317261 29125.087891 449.257812 2124.294189 END IONS BEGIN IONS TITLE=CCMSLIB00013579051 PEPMASS=556.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0651; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579051 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579051 SCANS=30 55.018421 1778.955933 55.054794 6220.826172 55.400921 1278.234131 57.034008 2182.809814 57.070591 1154.97229 59.049648 16012.166016 59.060955 3447.74292 67.054604 7316.885742 67.523445 1348.251343 69.033829 5886.44043 69.070328 6000.547852 69.115791 1386.692261 71.049599 9199.158203 71.08593 5806.288574 79.054474 6794.749023 81.070213 14012.207031 83.049286 10865.09082 83.085594 7009.273438 85.064888 9447.453125 89.059952 1285.775024 91.054245 3578.449707 93.070145 13710.769531 95.04924 7359.441895 95.08551 15117.385742 97.064995 9522.791992 97.101089 14022.362305 98.068275 1224.18335 99.043991 12186.376953 99.080589 7221.154785 101.05999 3025.387207 101.07093 2832.550049 105.069855 9525.816406 105.076416 1480.729858 107.085297 23344.691406 109.064529 10892.02832 109.101097 12188.552734 111.080399 10413.664062 111.585144 1245.876831 113.096207 1745.04834 113.177238 1248.207886 115.075203 1363.811157 117.070305 1601.03186 119.085655 10851.975586 120.080704 7588.379883 121.064972 6423.19873 121.101219 11128.46582 123.080437 17211.960938 123.117393 2560.74292 125.06041 2885.032715 125.096176 32139.302734 127.075516 8447.619141 127.111534 12712.459961 131.085373 2018.026978 133.101196 12996.924805 135.071442 1482.696655 135.080963 9203.921875 135.117065 7612.178223 137.059448 1410.699585 137.096176 6878.720215 139.075531 5883.515625 139.112244 3334.19458 141.090897 7464.395996 143.070175 1349.883789 143.106995 13355.558594 145.101334 11207.413086 147.080444 1962.632202 147.11734 8953.126953 149.096512 13799.323242 149.132462 1798.447144 151.075943 3070.878174 151.112122 8876.918945 153.091324 8058.536621 153.114929 1629.678467 155.107025 8880.09668 157.101501 3258.899414 159.117264 6000.516113 161.096359 2612.854492 161.131836 2753.515869 163.111557 7276.794922 164.115295 1619.631348 165.091309 7267.114258 165.127396 5711.710938 166.086121 14733.195312 167.10701 7293.942383 171.116669 1767.452271 173.095566 1839.857666 173.118225 1639.102905 173.13269 6176.586914 175.097748 2552.513916 175.11171 2573.6875 175.148636 2449.341553 177.127594 2897.703613 179.10672 2829.568848 181.122879 2304.978027 182.081665 1626.919067 183.101288 11622.117188 183.116394 1689.471069 183.137268 1946.91748 185.133041 1749.748901 187.111618 2680.283691 189.112061 12437.550781 189.128113 5645.682617 191.106522 2304.243896 193.121857 2955.674072 195.1017 6224.617188 197.132309 1606.240479 199.148117 1728.722534 205.122375 2482.541748 207.13797 2609.475586 209.115906 2323.433594 209.134644 3546.119873 209.153687 8847.458984 213.111404 1891.033081 213.163452 2262.047363 223.132782 1725.868652 227.128204 9616.793945 227.164291 2557.530762 245.13829 5870.004395 248.784409 2042.341064 275.200714 1878.664795 277.179657 2943.440918 295.191833 3048.62793 319.243774 3208.595215 337.253174 7580.683105 447.3479 1962.323486 502.331299 2697.375977 503.336517 2462.21875 521.350403 1742.283813 555.313049 6625.358887 END IONS BEGIN IONS TITLE=CCMSLIB00013579052 PEPMASS=556.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0681; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582277, Phe-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579052 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579052 SCANS=31 53.038914 13374.371094 54.923153 8930.672852 55.054554 97404.453125 57.033779 19376.183594 57.070129 14166.892578 59.049385 221560.296875 60.052624 18402.244141 60.081173 30453.373047 67.054344 174528.40625 69.070076 20784.523438 70.064987 13463.851562 76.377495 7842.560547 79.054291 160683.40625 81.069862 263659.09375 83.049263 10540.392578 83.085426 41550.867188 84.044441 16858.962891 85.028297 95303.523438 85.064644 59836.964844 86.096291 17049.597656 91.054253 183451.828125 93.069939 230167.421875 95.04921 17511.277344 95.085526 229434.015625 97.101028 18823.470703 103.054062 117834.289062 103.075417 10192.488281 105.069901 269432.03125 107.049232 19161.519531 107.085495 238863.796875 109.064407 8868.644531 109.101303 103384.710938 115.055084 8846.662109 116.070656 10259.583008 117.069473 68869.179688 117.091454 16395.960938 119.085434 264559.5 119.182915 8118.041992 120.08075 2351285.0 121.101028 114151.867188 123.080536 82042.398438 123.116905 49691.742188 125.096222 46210.578125 126.022163 39474.585938 128.062042 16188.518555 129.069931 52023.566406 130.049896 19940.673828 131.049088 78272.085938 131.07048 120760.234375 131.085342 180817.953125 132.073685 19480.412109 133.101135 175981.6875 135.11673 89253.46875 137.096222 21509.0625 141.069702 21381.775391 142.077957 45424.6875 143.085342 195669.296875 145.10112 230352.296875 146.060242 15355.601562 147.116653 110015.335938 148.060242 59059.664062 149.05986 17620.681641 149.096375 20626.417969 149.132355 13369.294922 151.111359 12928.038086 155.084854 73705.070312 156.093613 16540.931641 157.101181 225251.1875 158.369202 7946.35498 159.116943 278960.25 161.132401 55332.953125 163.111786 14889.918945 163.148621 12045.635742 166.086212 1400771.75 167.085892 13144.40918 169.100952 139735.21875 170.109116 8697.873047 171.116653 203937.359375 173.132721 88014.914062 175.11232 33468.761719 175.148102 38589.527344 177.127213 12135.899414 179.085388 15921.674805 181.100769 39960.347656 182.081696 9331.577148 183.116882 154471.109375 184.123672 12403.661133 185.132462 164571.109375 187.111588 40817.253906 187.148438 67915.273438 187.926804 8277.958984 189.127228 20922.710938 189.164246 29989.214844 193.100098 12490.356445 194.108994 32633.101562 195.117355 52837.914062 197.132919 104877.59375 198.140137 13276.479492 199.148285 177303.703125 201.163361 68020.515625 202.122726 49063.460938 204.101822 18090.664062 207.117203 14879.612305 209.132492 491709.9375 211.147903 145686.6875 213.127777 16770.175781 213.163696 198342.90625 215.143478 15781.72168 215.180069 43293.089844 217.159683 17227.294922 221.131638 20340.285156 223.148407 124423.078125 225.164062 145571.546875 227.142944 244915.875 227.177811 117813.757812 229.158981 56116.136719 231.174255 11332.012695 235.148666 17674.765625 237.1642 84032.75 239.179657 59447.808594 241.158691 68329.78125 241.194946 64155.8125 243.174835 60234.605469 248.128098 121113.21875 249.163681 38140.582031 251.180313 49038.335938 252.188736 9205.4375 253.194962 50920.582031 255.174606 42946.898438 263.179596 57227.773438 265.194244 15118.691406 267.178314 12932.040039 267.210785 53898.863281 277.196014 46703.625 279.211975 20172.947266 283.20578 16876.712891 293.226227 55304.480469 295.20517 88178.375 295.242004 71511.429688 309.223511 9152.121094 309.25769 19307.564453 319.241791 420969.59375 321.256104 9595.417969 337.25235 985926.4375 349.288147 11223.175781 355.262115 69245.390625 377.283417 50739.769531 456.324097 20981.441406 484.316956 20278.203125 502.333191 1326372.0 520.34491 212775.390625 538.352417 11631.959961 556.312866 98282.1875 558.638123 10488.316406 END IONS BEGIN IONS TITLE=CCMSLIB00013579053 PEPMASS=547.37 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579053 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579053 SCANS=32 62.458328 1039.504517 67.054672 2844.847168 69.07019 2436.549805 70.065704 8305.851562 71.049355 1122.931519 72.0812 5100.668945 73.188667 981.260376 74.060455 1424.185791 76.039497 6704.987793 81.033577 1994.821655 81.070137 8455.93457 82.827156 1168.352295 83.049377 1511.039917 84.081001 5401.390625 85.028473 5746.337891 85.064926 2589.092773 85.25943 1120.657471 86.096588 15043.176758 87.04422 1641.953735 87.055611 1213.375366 91.054367 1702.397949 93.069893 1973.848267 95.005493 1122.545898 95.049232 1853.029663 95.085701 4912.619629 96.044411 1331.379028 96.163521 1161.628174 97.065414 1494.670898 99.044403 1347.834961 104.183128 1368.740479 105.070068 2888.40918 106.065384 2474.964355 107.085472 7925.750488 109.064606 1178.258545 109.101265 7922.759277 110.071533 17919.228516 110.078728 1770.701172 111.080666 1330.159546 116.070755 6897.625977 118.086418 1252.515869 119.085358 2050.64624 119.487793 1178.890991 120.080742 6981.4375 121.101357 5169.648926 123.080742 1940.822388 123.11734 1774.514893 125.096451 2267.011963 129.198914 1176.253784 130.050003 2825.320801 130.086334 2204.978027 131.085373 1557.896973 133.101257 2814.686035 135.11673 1916.379883 136.075394 1789.653442 137.059845 1363.984985 139.111694 1929.830566 140.068222 1843.112915 145.100891 4931.005371 147.043488 1563.500488 147.116577 1974.055054 149.132614 2104.428223 156.077026 22459.332031 157.100861 1608.753662 158.081375 4458.85791 159.102905 1827.318359 159.116714 2791.992432 161.132751 1767.092285 166.085999 1274.573242 169.10051 1725.953979 171.116318 1952.434082 173.132751 1502.748779 175.148575 1426.038574 177.05542 1601.590332 177.126846 2065.811279 180.10231 2461.195801 183.115433 1312.437744 185.132294 1860.100586 187.147919 1760.208008 193.121826 1704.673706 197.131058 1876.49292 199.148209 2192.825684 205.160141 1539.109863 209.132706 5071.177246 213.164124 6387.651367 225.163498 2312.80249 227.142929 2533.324463 227.179657 2349.151855 236.149429 14537.625977 319.241547 7849.143555 320.245178 1411.225342 337.25296 12812.801758 338.255066 4887.227539 355.263885 1534.35144 361.236023 2452.71582 395.299011 1796.192627 412.285828 15440.616211 413.298248 7638.370605 414.30481 1910.489014 430.298706 2425.707031 431.313721 6761.756348 432.314117 1597.581299 468.304657 6428.125977 546.352051 16895.576172 547.364807 71209.257812 548.296326 4703.348633 548.369751 26381.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013579054 PEPMASS=556.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0681; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582277, Phe-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579054 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579054 SCANS=33 53.318184 2992.736572 55.054729 18635.960938 57.034012 5190.205566 57.070351 7732.093262 58.065624 4089.696533 58.980812 3269.347656 59.049629 24358.152344 60.081196 49148.503906 67.05455 49872.636719 69.07003 27361.037109 70.557144 3359.114258 71.04953 5813.995117 71.085732 4900.490723 73.028442 6822.51416 77.15538 2973.625 79.054344 53784.773438 81.069984 103044.59375 83.085564 20169.896484 84.044388 18558.941406 84.080811 4554.418457 85.02845 205712.5 85.064896 47642.28125 85.101273 6425.449219 86.031822 14467.379883 87.044128 17972.34375 88.039482 15661.776367 89.059738 41362.726562 91.054115 62546.121094 93.069756 66877.5625 95.049362 4022.478027 95.085419 95620.960938 95.090912 6096.410645 97.064781 7576.578125 97.101044 16233.168945 99.080452 6163.774902 101.059685 239006.8125 103.038887 17769.994141 103.053947 5869.632812 105.069847 91521.632812 106.073204 3990.312988 107.049294 5172.78418 107.085365 89513.28125 109.064804 4507.741211 109.101204 51853.597656 110.543907 3517.550537 111.080429 6034.852051 113.059624 22814.216797 115.075233 4342.904297 117.069923 16017.927734 117.090988 4350.499512 119.077011 3029.192871 119.085457 123635.09375 120.080719 1025841.5 121.084091 29516.228516 121.101105 71740.765625 122.026894 39047.160156 123.080498 29872.191406 123.11676 34100.710938 125.095917 28927.396484 129.070175 7785.147461 130.049744 77764.1875 130.086151 22912.810547 131.049072 15978.788086 131.070831 4953.082031 131.08548 58378.222656 133.064468 5007.873535 133.085678 20162.255859 133.101089 92495.539062 134.104523 5945.224609 135.080399 7168.977051 135.116791 51394.003906 137.095963 8724.844727 143.085617 37501.523438 144.101837 43897.261719 145.101013 69680.234375 147.11673 73353.554688 149.059586 21804.324219 149.096176 16277.514648 149.132568 20072.693359 151.111633 6034.308594 154.093552 3540.519531 154.108139 3392.746094 155.085602 18168.779297 157.101044 72925.375 159.116791 86073.84375 160.043472 7410.75293 161.09549 5946.706055 161.132614 53403.90625 162.022415 4029.548828 162.111984 4454.891113 163.112167 15609.500977 163.147202 5607.179199 164.037704 17620.292969 165.090912 68558.359375 166.086212 1306025.375 167.089676 43366.019531 169.101547 31602.214844 169.159546 4060.108887 171.116745 47867.101562 171.137848 129499.273438 172.14151 17676.996094 173.095612 6400.687988 173.132614 56376.515625 174.09198 5007.773438 174.136017 13859.436523 175.111557 22643.898438 175.147919 25484.886719 177.113113 5201.793945 177.127335 7824.054688 181.100632 6079.04248 182.081039 4982.791016 183.065018 5189.67334 183.116913 38467.109375 185.096664 5044.648438 185.132599 60095.824219 187.111572 22427.792969 187.147934 36411.476562 189.126968 17191.787109 189.163574 29560.857422 190.167252 4793.498047 191.143143 6707.850586 195.117233 19019.332031 197.132217 31188.503906 199.148117 101037.367188 199.168869 19669.761719 200.151016 5746.727539 201.127243 8311.070312 201.163147 32155.910156 202.122192 28217.634766 203.143555 7232.435547 203.179581 4623.561523 204.101868 15678.789062 209.132339 291709.53125 210.136383 21212.271484 211.148209 90441.148438 213.129608 7196.171387 213.163696 167257.765625 214.16713 17675.236328 215.143494 14543.946289 215.179626 23194.675781 217.158356 7986.336914 223.148163 59826.628906 225.164108 71783.398438 226.166992 3939.447754 227.143143 188056.25 227.178513 95602.523438 228.145935 6887.099121 228.1828 6361.07666 229.158508 46034.164062 231.174637 17914.705078 235.148056 15235.928711 237.16333 43915.132812 239.17955 29814.240234 241.158371 38118.6875 241.194839 47497.804688 243.174438 39252.265625 245.047928 6190.341309 248.127945 150344.734375 249.132034 4458.574707 249.162827 8228.818359 251.179565 16129.306641 253.195282 18648.949219 255.173889 45100.933594 262.143646 7028.018555 263.178833 27153.859375 267.175476 6829.858887 269.189789 7278.944824 277.194641 19114.792969 279.210052 4912.177246 281.189911 16223.871094 288.158752 6436.455566 293.225037 48097.554688 295.041321 4492.532715 295.205261 47993.128906 295.241119 50854.703125 296.207947 6364.087891 296.244965 4747.583496 300.156708 4089.605957 309.222717 5960.053711 309.256897 24779.21875 311.234436 4651.817383 319.241669 367645.03125 320.2453 38792.507812 333.205353 7903.560547 334.21402 3810.909912 337.252014 648346.4375 338.25528 71740.046875 355.263855 16147.046875 387.14856 4902.299805 392.230499 6208.368652 447.348358 17771.609375 448.359131 4779.928711 456.325592 5673.910156 502.331482 393815.59375 503.334595 71468.054688 520.343567 42856.863281 538.349792 3947.297119 555.311401 64057.027344 556.313965 57579.828125 557.312744 4826.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013579055 PEPMASS=556.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0691; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006583859, Phe-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579055 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579055 SCANS=34 55.054733 3814.844238 57.033836 1547.314331 57.070366 3006.385498 59.049599 1439.194336 60.078373 2284.884766 60.081165 29945.460938 65.038986 1378.053711 67.054482 21746.970703 68.364441 1300.334473 69.070251 12295.842773 70.065498 1724.042358 71.085686 3338.751709 76.039482 8204.236328 79.05426 16426.214844 79.58448 1472.502075 79.591309 1262.876953 81.069954 36095.175781 83.085594 8383.280273 84.044434 13514.265625 84.080742 8196.662109 85.028419 155959.90625 85.064827 7699.96582 86.031929 3743.770508 86.096237 2977.876221 87.044113 2018.723145 87.213493 1340.722656 88.0392 3740.61084 88.408028 1628.720581 89.059761 7714.849609 91.054153 16417.398438 93.069717 24729.023438 94.386681 1372.657349 95.085472 31418.537109 97.101067 7446.597168 99.080399 2198.819092 103.038902 2272.891602 105.069687 15583.980469 107.085518 19833.207031 109.101044 17238.685547 111.08033 2193.575928 114.054878 2754.572266 117.069977 2770.6521 118.032272 1457.300415 119.08548 23630.642578 120.080704 101981.960938 121.064674 2543.380371 121.083824 1753.371582 121.101112 15236.019531 122.026947 14912.114258 123.080772 1980.136963 123.116714 9044.251953 125.096069 2639.399414 130.049713 72559.734375 130.086212 11466.868164 131.085144 12697.608398 133.064285 2063.452637 133.085968 2527.075928 133.101028 19357.900391 134.104797 1657.408691 135.116547 15056.964844 136.075195 2166.625 137.096161 1561.345337 137.131943 1700.921875 140.816849 1561.468506 143.085556 6249.475586 144.101379 17617.837891 145.100876 19010.775391 147.080078 3222.230713 147.116516 10626.384766 149.0961 9026.004883 149.132385 7197.86084 151.111862 2472.037842 155.085114 1913.742798 157.049881 7764.249023 157.101364 8670.456055 159.11647 11596.166992 161.096451 2312.192871 161.132401 7329.125 162.022186 2047.136841 162.112457 16086.731445 163.111313 3065.169434 163.147919 6415.160645 164.037033 2393.6875 165.090927 65168.644531 166.086075 132907.265625 167.081085 2246.021729 169.101044 2894.14502 171.116623 7065.680664 173.132507 12768.112305 175.111176 2908.325195 175.148422 3505.223389 176.152115 1808.966064 182.081528 2309.901367 183.06691 1575.035156 183.116959 3331.955078 185.132095 2057.036621 187.148224 6552.038574 189.126816 2913.916504 189.163193 10709.891602 191.14267 2309.43042 195.117142 1652.146606 197.131943 3143.281494 199.147903 9529.989258 199.169113 12055.907227 201.163116 2866.399902 202.124054 2169.844727 203.179337 7882.568848 209.132629 24417.527344 211.147629 8857.736328 213.163681 17229.423828 215.17955 1632.456543 217.12178 2718.107422 223.147781 2798.393066 225.164658 2022.619019 227.142624 16900.875 227.179443 8046.197266 229.158127 2821.32251 231.173416 2994.205566 237.163681 2904.477539 239.180664 3239.973633 241.195358 3169.985352 245.047638 3468.684326 248.126953 11233.966797 253.196213 2032.176758 255.173691 2545.199707 263.218048 1665.365479 275.07431 3141.98291 277.088867 25589.990234 293.225525 2659.495361 295.206635 3739.837158 295.240753 5898.555664 309.253632 2198.394043 319.242126 31009.068359 320.242615 2147.445801 324.253082 6259.280762 333.20636 6989.506348 334.209717 2252.485596 337.252258 52767.027344 338.255615 7163.500488 355.265472 1885.2677 405.124878 1659.636841 447.345032 8423.87207 448.353088 1644.975464 456.242279 1910.129395 502.331024 39997.117188 503.334167 7589.838379 521.34613 3111.25293 555.308716 30802.046875 555.408203 11390.272461 556.313965 28503.222656 556.400879 4717.517578 557.32373 52384.390625 578.826172 2116.949951 END IONS BEGIN IONS TITLE=CCMSLIB00013579056 PEPMASS=556.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0681; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582277, Phe-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579056 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579056 SCANS=35 50.116669 1320.825317 52.910961 1179.654907 53.151302 1066.68042 53.341503 1261.605835 59.242546 1548.391968 59.545269 1311.02356 67.054688 2395.290771 73.480103 1159.843506 79.054588 1473.848633 79.99015 1276.978027 81.069977 3404.485596 83.085609 2165.873779 93.069878 2709.928955 94.237907 1315.184082 95.048943 1670.603638 95.085541 3295.202393 107.085938 2859.955811 109.100983 2081.516846 119.08532 2123.516113 120.08075 20466.431641 121.101425 3092.897949 123.080734 1950.772095 125.095863 4451.946289 127.524178 1312.548096 133.100815 2896.738525 133.175507 1577.649048 145.747269 1562.966675 149.096008 1620.206787 149.130997 1511.76123 157.100311 1598.530273 159.11734 2371.792236 166.086197 26036.480469 169.100601 2622.925537 171.116638 1442.670288 173.133499 1797.708252 179.108093 1436.350708 185.131714 2054.873535 194.568039 1479.107422 199.148239 1800.431641 209.132919 3161.016357 213.164108 2729.626465 227.143494 3173.26709 227.177994 2011.079346 239.179794 2298.785645 241.157654 1749.656982 248.128342 1890.559326 264.268646 9838.001953 319.241058 7658.770996 337.251831 12990.216797 368.7453 1722.369873 456.320557 1579.754517 502.329773 10399.764648 505.549438 1526.2854 END IONS BEGIN IONS TITLE=CCMSLIB00013579057 PEPMASS=556.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0672; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579057 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579057 SCANS=36 55.054722 5861.307617 57.033947 2626.151367 57.07037 2929.254395 60.081261 8380.111328 67.05455 19603.070312 67.531677 1417.888062 69.07029 10158.685547 69.499817 1539.776978 71.04937 2221.385742 73.028694 1668.008789 79.054375 21094.894531 80.057991 2552.777344 81.069893 30396.011719 82.073608 1442.06189 83.049232 2426.510254 83.085518 2202.614502 84.044708 5559.154785 84.080772 2231.949707 85.028427 51025.003906 85.036201 1376.36145 85.06501 8540.291016 86.031761 2787.197754 87.044144 3047.184814 89.059708 17296.240234 91.054245 23442.105469 92.057632 2913.909668 93.069824 26949.818359 95.085457 26951.746094 96.089333 1905.564087 97.064651 2586.693359 99.080421 1595.296387 101.059792 6384.575195 103.038795 2648.747803 103.05423 1913.545654 105.069916 22929.810547 106.073288 2087.587646 107.08548 25649.679688 109.064804 2034.961914 109.101341 11469.711914 111.080414 2902.25415 117.069786 38887.679688 118.07309 2867.605713 119.085609 27748.640625 120.080727 73580.648438 120.087517 2972.783691 121.064522 3721.300293 121.101227 16637.753906 122.02739 6622.058105 123.08062 2163.566895 123.116737 3638.198242 125.096298 2115.902832 126.421928 1441.034912 127.835098 1717.639526 129.070084 1923.760742 130.050018 18870.554688 131.085419 60245.851562 132.088913 10932.711914 132.177124 1627.578003 133.085953 3210.537109 133.101288 15854.894531 134.103958 1772.027832 135.116898 8133.669922 143.085526 3662.237549 144.101852 2985.748535 145.100983 43585.945312 146.104614 12662.930664 147.116882 8703.510742 149.133118 2689.650146 151.791641 1399.261353 157.101501 5476.209473 159.117157 6704.102051 161.131729 4974.452637 162.112717 9837.146484 165.091141 3018.415771 166.086121 93454.34375 167.089279 2333.958984 169.100998 1855.809937 171.116592 3712.518066 173.132385 90692.359375 174.135864 34695.996094 175.111633 2112.858154 175.14798 3468.614014 185.132172 3243.004639 187.148621 3078.900879 189.127869 1812.640991 189.163559 2687.004639 190.372284 1635.643677 191.142715 2918.080566 195.416901 1579.212646 197.079651 2355.525635 197.133011 1786.933472 199.148163 8611.298828 199.169113 17127.302734 201.164551 2715.756104 203.180191 2106.075928 209.132111 22361.359375 211.148239 3098.431885 213.16333 11667.75293 214.168686 1503.501099 215.144226 1633.938354 215.180984 2249.210693 223.1483 3355.008301 225.164597 3442.005859 227.143082 12770.048828 227.179962 9480.541016 231.173462 2398.940674 233.154465 1719.696777 237.163483 1996.269409 239.179947 1826.715942 241.158463 2245.361328 241.192703 1621.476807 242.012985 1669.477051 243.174271 1541.851685 245.190598 1576.805542 248.129059 9926.162109 255.174377 2346.155273 295.206268 5582.590332 295.239838 2310.144775 315.153778 1739.335205 316.162231 2186.997803 319.241699 23791.068359 320.244263 1728.382812 326.123718 11711.446289 333.20636 6918.98877 337.251984 55370.257812 338.256805 6678.027344 355.262756 5846.299316 362.117523 3623.802002 373.271759 2997.19165 375.178162 6328.207031 435.198547 10034.137695 436.20108 8332.698242 447.345764 3384.988525 448.35202 2086.225098 495.218719 20817.361328 496.21936 18569.544922 502.331116 31209.783203 503.333649 3439.559814 555.22937 18524.912109 555.322144 16290.397461 556.236633 23337.148438 556.311768 7189.858398 557.241821 3330.03125 557.327637 7788.031738 END IONS BEGIN IONS TITLE=CCMSLIB00013579058 PEPMASS=556.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0669; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582277, Phe-CA; putative explanation: phenylalanine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579058 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579058 SCANS=37 55.018318 2129.452393 55.054626 14949.058594 56.049843 2130.057617 57.033718 2118.067627 57.070057 2646.192871 59.049389 15320.05957 59.073257 2608.23291 60.081066 8660.610352 67.054367 34190.949219 68.482101 1732.213135 69.033607 1829.047485 69.070068 18105.587891 70.065414 4999.28418 75.02655 2690.091064 79.054199 23735.972656 80.941406 1965.537354 81.069923 46937.953125 83.085709 3806.26123 83.858154 2105.73999 84.044495 12276.750977 84.080734 10320.391602 85.028389 72367.757812 85.064735 4356.507812 86.031868 8289.638672 86.096466 12760.641602 88.039558 3172.824707 90.055092 10663.838867 91.054169 31599.546875 93.069855 39916.046875 95.049271 4006.971191 95.08548 43420.210938 97.101173 10824.155273 99.794746 1804.100708 102.055 9358.516602 103.054268 13694.045898 104.106926 3219.759277 105.069878 48850.625 107.085579 34752.105469 109.064468 2793.146973 109.101189 25524.587891 111.080116 3591.401367 117.070091 11056.506836 119.085663 36912.367188 120.080811 223097.328125 121.064697 2023.241455 121.101341 18700.751953 122.027023 2861.647705 123.080406 9864.862305 123.117027 9303.428711 125.095818 3565.234619 126.021759 15304.375977 129.070023 4142.199219 130.050034 11938.274414 130.085953 7726.686035 131.049149 3285.731689 131.070877 5754.237305 131.085663 26190.939453 133.101135 26355.736328 135.116837 13791.762695 136.075684 2173.125977 142.077988 2660.580811 143.085648 32310.755859 144.102646 3357.130371 145.101196 35463.238281 147.116211 18158.324219 148.06041 16069.150391 149.060287 2566.679443 149.096436 2668.731689 151.075195 2610.368408 155.085861 14093.501953 157.101151 42442.753906 158.109024 2279.040771 159.116867 38984.273438 161.132248 10562.641602 163.111786 2973.224121 166.086304 125492.875 166.100311 4251.079102 168.092972 2217.27002 169.101105 17050.173828 171.116913 29721.269531 173.132584 19915.3125 175.111359 3643.010498 177.127945 3070.703369 179.086075 2610.921631 181.101547 4625.981445 182.081818 4033.649902 183.116974 22616.761719 184.073532 2881.267578 185.132629 21728.509766 187.113144 3688.383789 187.148636 10366.060547 190.168518 2467.260498 194.108673 2637.353271 195.116959 4539.587891 196.124329 2874.267822 197.132462 14275.469727 199.148483 20814.300781 201.163177 4698.935059 202.122818 3690.235107 209.132568 51114.835938 210.140701 2367.561035 211.1483 25542.496094 213.163177 29321.876953 215.142853 2814.373535 215.181152 3224.115967 223.147293 16224.148438 225.163162 16900.208984 227.143997 21147.167969 227.179794 11345.831055 227.358505 2120.240234 229.159332 4120.574707 235.149002 3407.556641 236.489929 2135.512451 237.163681 11208.103516 239.179733 11200.365234 241.158676 7713.245605 241.195084 9281.469727 243.174622 4757.127441 248.128662 8262.336914 251.179382 10445.998047 252.187988 2031.481567 253.195099 11899.262695 255.212158 2241.830322 263.179779 7271.902344 265.194946 4063.181885 267.210663 30750.162109 279.211395 4878.943848 288.162018 2239.654297 293.225494 4647.021973 295.206238 7646.996094 295.239014 5967.407715 319.241364 37627.117188 321.256989 9168.607422 334.208282 3658.114014 337.252258 92758.671875 349.290405 14683.425781 359.272644 3897.962158 367.301208 2300.189941 377.283997 32578.417969 395.295044 4861.979492 456.325256 2925.400635 502.325958 98726.601562 520.221436 6837.13916 520.330444 20090.789062 538.213745 9321.428711 556.232544 20782.984375 556.313721 58002.464844 556.384827 3410.513916 END IONS BEGIN IONS TITLE=CCMSLIB00013579059 PEPMASS=556.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 163.0601; sirius atomic difference: 9C, 9H, 1N, 2O; buddy atomic difference: 9C, 9H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579059 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579059 SCANS=38 55.054962 1211.934204 59.049759 2457.674805 69.070572 1401.498047 81.070663 5712.773438 83.086304 1354.923584 85.028862 1081.10791 85.065239 1965.582642 93.070457 1540.824097 95.086494 5478.938477 97.102074 1603.686523 103.039543 1015.501953 104.107712 2619.160156 105.070656 1856.847046 105.712715 1104.033081 107.086464 6383.265625 109.102325 6358.032227 117.092316 1330.036865 118.832787 1060.456299 118.841637 968.279053 119.086327 1814.917969 120.080933 14820.299805 121.10199 2521.314941 121.324158 1191.482788 123.118217 6262.140137 124.043739 3941.32959 125.060966 1094.115479 126.023376 5161.192383 126.208099 1171.114014 133.102509 2680.408936 135.117767 4448.27002 136.077621 7260.702637 142.939743 1537.771606 145.10231 4551.549805 147.118454 2649.013672 149.097687 4857.788574 149.13356 2286.272705 151.076889 1782.588013 155.086594 1534.502808 157.102249 1618.781616 159.118332 4159.70752 161.134796 6301.865723 163.150314 1380.57666 165.056763 5372.466309 165.092911 2134.224365 166.061798 1182.164429 166.086365 18466.583984 167.090439 1509.544434 171.118637 2350.918945 173.134186 1800.743042 175.150192 1466.917114 179.072571 1567.528564 182.081161 17475.714844 183.118851 2266.25293 184.075729 5390.695801 185.13446 2798.455566 187.150085 1780.499268 189.129013 1863.829102 197.134628 1821.570312 199.150452 2591.865479 201.165726 2517.321045 209.13533 4567.345703 211.149887 2841.410156 213.166336 4288.005371 215.180222 1657.15332 223.515106 1177.406128 227.146744 2579.902344 227.183105 5082.23584 229.161484 1389.911743 239.183365 1823.794678 248.130661 1292.17395 253.196594 2330.851318 295.244476 1231.270752 319.245026 4755.629395 321.260284 2066.896484 337.258148 7009.628906 338.259857 1715.646729 339.274048 5350.139648 379.303864 2376.525879 447.351257 1813.355591 502.334473 9320.804688 503.348083 4759.428711 504.32373 5778.608887 520.349854 6843.786133 521.353882 1884.002808 578.485596 1402.188721 END IONS BEGIN IONS TITLE=CCMSLIB00013579060 PEPMASS=556.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579060 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579060 SCANS=39 55.018433 8706.751953 55.054779 19313.005859 57.034 7426.231445 57.070412 10310.296875 58.505566 1196.639526 59.049744 2270.8125 61.327499 1272.403198 63.70887 1335.159302 67.054596 29432.326172 69.033714 2359.573242 69.070251 58826.695312 71.049477 12909.292969 71.085846 9797.731445 79.054359 19259.925781 81.033546 3402.203369 81.070084 56772.464844 82.065308 1646.472534 83.04937 10895.910156 83.085777 18032.226562 84.080879 2772.805908 85.028633 2821.787109 85.064934 15915.032227 85.101242 3851.70166 86.096657 3611.096191 87.044159 7521.077148 89.059738 2483.951416 91.054184 17858.179688 93.070007 45702.546875 95.049255 12999.521484 95.085518 50138.765625 96.088615 2376.412109 97.064972 18286.101562 97.10144 13416.013672 99.043961 8451.541992 99.080544 25052.439453 101.059967 6871.675781 105.069962 25715.988281 107.049194 7025.540527 107.085625 38176.515625 108.088737 2552.258789 109.064827 17758.1875 109.101387 27017.458984 110.104797 2793.884277 111.044106 8404.304688 111.080605 12443.331055 111.117188 1548.442505 113.059708 8144.182129 113.096146 7754.628418 115.039047 2861.096924 115.075104 6858.886719 117.069855 15254.97168 118.086914 2385.500732 119.085571 32712.761719 120.081055 32555.261719 120.089096 4332.04248 121.064705 14497.044922 121.101212 32062.654297 123.04435 1681.388184 123.080513 18553.017578 123.116783 14162.912109 125.059776 10464.358398 125.096191 16757.40625 126.090889 1694.418335 126.099907 2081.240723 127.075333 9325.322266 127.111992 3674.693115 129.054504 7007.771973 129.069733 11612.609375 129.092758 1883.256592 131.085602 33250.171875 133.065033 14649.436523 133.101089 32310.910156 135.080505 21242.25 135.116959 26985.705078 136.075455 6546.548828 137.059921 2761.173096 137.095963 14222.476562 137.132599 3101.821777 139.075577 8554.457031 139.111832 22765.785156 140.068314 3194.683838 141.070801 2323.039795 141.091446 5911.607422 143.070312 11999.567383 143.085388 14688.694336 143.106216 3134.05542 145.064667 1579.659302 145.101105 28175.251953 147.080383 13052.330078 147.116974 28835.378906 148.120956 2238.011475 149.059662 1894.322754 149.096359 27094.25 149.132645 13750.387695 151.075302 10411.31543 151.111542 13620.850586 153.091232 12071.431641 153.52916 1606.15271 155.085403 8531.617188 155.106888 6303.635254 157.101593 21233.074219 159.08046 8854.09082 159.116684 20004.478516 161.096283 16006.894531 161.132797 20968.996094 163.075729 5917.348145 163.111755 9905.264648 163.148392 6640.411621 165.055145 2905.354004 165.091019 7376.795898 165.127396 7065.776855 166.086288 48446.207031 167.085556 1626.327271 167.106522 8280.021484 169.087509 1914.195923 169.101288 9975.875977 171.08017 1667.689575 171.116791 43153.632812 173.096039 10778.967773 173.118958 2288.320557 173.132675 16725.476562 175.075684 1683.351807 175.097549 3168.878418 175.111649 19101.734375 175.147644 15349.416016 177.091293 3289.075439 177.127853 10003.972656 177.164124 2017.521484 179.085846 1718.199219 179.105713 6136.037598 179.143661 2338.901855 180.1026 3472.439697 181.086136 2295.269287 181.102081 9135.667969 181.12233 6047.182617 182.0811 8226.046875 183.101898 2338.647217 183.116806 13674.029297 185.09584 2060.760742 185.11824 2435.810303 185.132141 14399.782227 187.112015 7066.601074 187.14798 14619.916992 189.054749 2399.999512 189.090973 6652.705566 189.111832 5472.148926 189.12764 25053.476562 189.163879 7804.749023 191.106125 3327.001465 191.143204 7897.165039 193.122864 12678.794922 193.158661 3627.384521 195.102051 1887.561401 195.138077 6652.048828 197.096741 2075.198975 197.116409 2141.787842 197.132629 11006.708984 199.111816 23186.759766 199.148788 12407.603516 201.127151 13889.149414 201.164047 8544.293945 203.143417 14816.206055 203.179626 6142.086426 205.122849 3529.280273 205.158585 9778.898438 205.194519 1662.64856 207.101395 3807.597168 207.118591 4733.881836 207.1371 27448.8125 209.132889 16381.994141 209.152069 4223.436523 211.112656 2443.578125 211.130112 1914.926514 211.14888 17270.226562 213.127502 7906.776855 213.164337 9639.908203 215.143509 8585.717773 215.179749 6412.307617 217.10173 2876.458984 217.122665 60871.246094 217.158508 3706.7229 218.126007 3502.148682 219.119583 1773.563354 219.137863 13559.439453 219.173309 3387.330811 221.133835 3709.849609 221.1539 18300.121094 222.156708 1786.386475 223.131378 1822.411011 223.149963 2303.539551 223.168991 11128.844727 225.128494 2218.198242 225.164337 2459.723877 227.145844 13938.68457 227.179993 7823.508301 229.122726 3230.520752 229.158813 9871.954102 231.138153 7821.239258 231.175339 4005.019775 233.153992 3788.520264 233.190262 2934.269287 235.132736 40691.523438 235.170166 5716.342773 237.147293 7164.75293 239.163162 2470.442627 241.159744 3945.906494 241.196396 2929.025391 243.137711 3421.912354 243.174164 3685.738281 243.211288 2209.403076 245.155014 22644.818359 247.169861 16677.042969 248.128204 3503.70166 249.148041 11356.368164 249.184784 9673.079102 250.187698 1594.827393 250.253021 3493.832031 251.201065 2432.096191 253.193176 2193.144287 257.154694 2506.295654 257.18985 3020.073242 259.038055 2160.343018 259.170044 2818.568604 261.184692 2707.359131 262.252899 10603.96582 263.164307 20774.931641 263.200073 2076.283203 265.180298 7600.838867 267.198059 1835.486206 269.189148 1738.085205 271.170319 2624.053467 273.184021 3300.645508 275.163879 1902.303101 275.200989 7210.279297 277.08963 3132.145508 277.217987 4854.154297 279.159607 1724.040771 281.174011 2068.712646 287.205536 1888.259155 291.19751 2866.401611 293.183472 2381.843506 301.217041 2251.639648 311.200287 14195.753906 315.196289 2377.639648 315.232666 2231.921143 319.242065 9477.109375 325.2164 2033.990967 327.228607 2018.715088 329.211578 25841.128906 331.229004 2537.126465 337.214111 3407.091797 337.251526 25368.068359 343.228455 1742.641846 347.221802 12295.241211 355.264984 2092.732178 357.282379 2244.275635 361.235809 2366.802002 365.23407 2019.205811 379.24823 2808.195557 391.24942 2826.725586 405.308472 1803.499878 432.205444 2181.134521 447.346741 16919.818359 448.352661 3873.289551 449.30481 7932.359863 463.512817 2342.677246 467.316071 9161.207031 485.326508 8168.417969 486.32843 2026.219727 502.330658 19607.738281 503.335938 20706.228516 520.340942 6143.748047 521.348328 45418.984375 555.343201 3972.019043 556.294495 6020.171387 556.37677 2341.90625 557.304993 17769.982422 END IONS BEGIN IONS TITLE=CCMSLIB00013579061 PEPMASS=557.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 148.0689; sirius atomic difference: 5C, 12H, 2N, 1O, 1S; buddy atomic difference: 13C, 8H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579061 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579061 SCANS=40 52.59692 1096.463867 54.18087 1211.322876 54.490658 1113.165771 55.055023 5266.813965 59.049934 3244.463379 60.081703 1642.390015 64.25901 1057.553955 67.054955 7536.288574 69.070679 7083.871094 70.386475 1104.342529 73.821854 1394.840576 79.054787 2934.765137 81.069939 24536.701172 83.086365 8398.074219 85.028442 13739.625977 85.065613 5070.495117 86.097321 5912.782715 87.044518 2872.969971 91.05471 5094.087402 93.069794 15710.679688 95.085564 29496.828125 97.065041 1887.055298 97.101265 13891.916016 99.081017 1954.378296 103.039665 3074.969238 104.107788 6179.646973 105.07 11490.62793 107.085388 19234.921875 107.748726 1180.472168 108.089874 1907.432251 109.101364 21836.277344 110.105309 1513.017578 111.11805 2068.295654 117.070702 2241.36499 117.091858 2159.662109 119.085587 14862.396484 120.080917 70039.296875 121.085709 7733.265625 121.10128 19303.025391 122.028191 1677.556885 123.081612 5258.574219 123.116837 13075.907227 124.044556 1365.505737 125.097771 5281.852051 126.022079 30286.099609 127.113625 1981.213623 130.049942 11434.448242 130.087387 1991.585815 131.086121 10738.670898 133.101425 18386.580078 134.120789 1306.709229 135.117172 26532.863281 136.076874 2855.655029 136.121613 1608.320435 137.097366 2046.316162 137.134232 2263.674805 143.08728 5943.336914 144.103088 1660.155762 145.101334 20654.597656 147.117126 28060.941406 148.122238 5320.958008 149.097504 2848.78125 149.132767 24057.818359 150.137283 3119.451172 155.087158 1755.695068 157.101288 10502.680664 158.106018 1586.371704 159.105042 2015.077148 159.116745 31992.033203 160.121857 2826.936523 161.132477 30778.478516 162.136871 3979.65918 163.113724 2993.726074 163.147751 11335.347656 164.039368 6152.261719 165.056244 2886.898682 165.092575 4413.316406 165.129013 1621.846069 166.086212 92264.765625 167.090057 17106.882812 167.104324 1211.859863 169.102768 5261.310059 171.119019 7694.978027 173.132904 16933.605469 174.138977 1547.68335 175.114548 2508.808594 175.148239 27071.585938 176.152512 2169.970947 177.130035 2612.957275 177.165161 2561.945557 182.08316 5281.133301 183.119354 6069.958984 184.073151 15043.446289 185.132889 12757.615234 186.137726 1423.465698 187.148544 14926.657227 189.129501 2770.439453 189.164032 13229.40332 191.145004 1574.358521 195.118896 1517.033081 197.134857 6238.616699 199.148529 14645.277344 200.153427 2329.606689 201.093918 1564.059326 201.129791 2129.864502 201.164078 48671.929688 202.169983 7170.043945 203.144806 2900.946289 203.182144 6010.695801 209.135666 20263.253906 210.13916 6031.048828 211.148361 18703.306641 212.154877 2647.943848 213.164383 19066.277344 214.171295 5394.960449 215.145584 7284.70459 215.179718 18263.726562 216.185928 1857.339844 217.160934 3136.414551 217.197037 5222.88916 223.150543 5162.178711 224.154053 1817.393677 225.167297 5693.963379 226.170135 1527.610718 227.143204 11439.213867 227.178848 11050.80957 228.149048 2630.094238 228.184448 2484.90625 229.161804 7243.018066 229.197296 4449.66748 231.176788 3169.983398 237.167572 6291.659668 239.181702 2380.875 241.160416 3057.083008 241.199097 8513.316406 243.177521 5647.758789 243.212967 5245.524414 248.102386 1771.226929 248.131638 7574.106445 250.113098 3231.0354 251.183838 6266.702148 253.194885 16783.160156 254.202591 2675.179443 255.17749 2684.72998 255.209686 10103.239258 256.216522 1774.040771 257.19339 2282.960205 257.228973 1692.897217 265.198364 2155.341064 269.196838 1900.230347 269.22995 6713.376465 270.029938 1493.371338 270.19693 1747.442383 270.236908 1801.295044 271.209747 2648.345459 273.224335 1738.201416 279.733368 1350.964722 281.227417 4189.776855 283.209015 2538.200439 283.243591 2173.243164 293.227661 1882.259888 295.211243 2213.704102 295.2435 1678.327148 297.225952 9014.842773 298.229736 2009.77478 298.26355 1848.774902 309.262543 1890.384766 313.254974 1453.423096 314.217346 1826.388794 319.241791 18072.427734 320.244293 9922.53125 321.257721 2887.741455 323.273132 13324.783203 324.279449 1858.078247 328.128082 1569.122437 328.162781 8121.282715 337.252075 36201.695312 338.255219 21989.929688 339.266479 2376.571533 340.161285 2935.460205 342.177734 5195.158203 351.30423 19491.335938 352.315033 6989.576172 354.172455 13098.52832 355.177551 1659.315308 356.190063 1867.342407 361.287628 9691.175781 375.256195 2967.863525 379.300079 49821.476562 380.303467 14531.353516 381.315857 2287.217529 397.315521 2875.44458 422.24173 2901.974365 447.354919 6929.592285 448.357971 2169.587158 502.332825 21446.355469 503.336395 19191.291016 504.314514 155218.65625 505.317505 62147.398438 506.325836 30244.623047 520.348938 2354.098389 521.3573 2380.1521 522.342834 6308.058594 523.332275 1989.685181 558.332458 1814.471924 558.447571 1546.688232 559.341614 18465.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013579062 PEPMASS=551.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 142.0722; sirius atomic difference: 6C, 10H, 2N, 2O; buddy atomic difference: 6C, 10H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579062 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579062 SCANS=41 60.005447 1933.796387 67.573761 2208.964355 69.508583 1875.525879 70.612488 2258.387939 81.069969 2664.814453 82.065002 5899.708984 90.054947 38968.15625 93.069794 2595.172363 98.059868 13243.453125 107.085312 2860.865234 115.086426 4855.569824 119.08532 2735.516602 121.1008 3297.990479 125.095749 3880.708252 126.054703 37494.355469 126.091156 15630.368164 128.070511 208140.671875 128.107086 2655.168213 133.101227 2431.913818 143.081818 3364.525146 145.100342 3172.322021 157.101227 2735.878906 159.116745 3450.133789 161.092041 84906.898438 161.105042 2861.306641 161.132202 3936.959717 184.980103 2581.325928 185.131897 5901.408203 199.148087 9838.722656 201.161926 2718.903076 209.132111 18976.933594 211.147675 22748.490234 213.162598 18617.044922 223.14769 14290.78125 225.163254 11036.522461 227.143127 21432.568359 227.178314 11015.237305 229.158737 3698.747803 237.16449 16616.041016 239.180618 2873.143311 241.193375 3136.381104 243.135162 2731.639893 251.17894 3065.815674 253.194244 4102.228516 254.450165 2694.978027 255.174072 10115.797852 263.179413 12361.148438 281.191895 2947.855225 281.225281 3797.960205 283.242188 14381.174805 293.226105 136767.9375 295.206055 14430.582031 295.24176 68337.796875 298.216125 3112.878418 299.236633 5510.628906 309.25705 23512.378906 311.236511 114057.429688 313.253021 4206.603027 317.227692 5090.484375 319.241547 209223.203125 321.256653 3668.463623 335.236145 22518.986328 337.251953 320645.96875 353.272797 2695.838867 355.262787 34070.808594 380.294525 132415.484375 398.303558 16890.398438 408.288971 267390.4375 426.299561 181034.796875 444.312805 17382.228516 497.336884 10348.584961 515.340759 2416.932373 531.050659 3124.684814 533.343079 4836.023438 550.34552 3598.029053 551.246277 4821.492188 551.348633 5505.935059 551.485107 2841.787842 END IONS BEGIN IONS TITLE=CCMSLIB00013579063 PEPMASS=546.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 137.0135; sirius atomic difference: 3C, 7H, 1N, 3O, 1S; buddy atomic difference: 7C, -1H, 5N, -1O; spectral library match to CCMSLIB00004679221, Sulfated glycocholic acid murine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579063 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579063 SCANS=42 56.049934 13107.431641 58.065632 26673.480469 63.011353 10048.523438 63.384277 9857.089844 67.054451 8873.717773 69.070122 10113.806641 70.065536 16013.829102 71.237289 8793.901367 79.054466 16452.095703 81.069916 53857.675781 83.085335 11086.274414 83.866409 9968.171875 84.850266 11409.082031 85.064766 31262.070312 86.096359 21537.703125 89.785339 10613.073242 93.070023 26776.818359 95.085594 32463.923828 105.070045 37803.8125 107.085625 48556.828125 109.100975 29261.121094 119.085434 28626.677734 120.080673 17753.736328 121.101166 32946.65625 123.11647 14331.016602 131.085754 30318.435547 133.100845 39079.507812 135.117126 18020.582031 138.02179 255789.03125 142.686798 10352.615234 143.084991 20165.189453 145.101349 53744.886719 147.116745 43842.941406 156.032425 1242395.125 157.101486 36732.171875 159.11673 63672.976562 161.13237 33029.433594 169.100754 14735.569336 171.116577 33196.132812 173.132812 22557.714844 175.110764 20940.824219 175.148163 16782.421875 183.11705 26376.771484 185.097 11500.866211 185.132492 38277.21875 187.112381 15573.629883 187.147629 21594.904297 189.126907 12875.02832 189.164383 14800.650391 197.133652 20384.660156 199.110001 13006.463867 199.147705 91050.851562 201.164154 23518.992188 203.141891 15626.957031 209.132385 259967.265625 209.152481 15992.96582 211.147934 48960.898438 213.163925 111091.914062 215.143997 15095.045898 215.179871 31416.958984 223.147812 32557.990234 225.163895 39294.554688 227.143143 182471.34375 227.178421 94801.117188 229.157623 35479.429688 231.088837 11416.976562 237.164276 17481.228516 238.073837 108984.765625 239.179138 18988.308594 241.159042 20335.708984 241.194962 38495.710938 243.173538 19211.927734 251.179031 10194.384766 253.196609 14181.291992 255.173676 26024.337891 263.178528 25087.542969 265.195038 13656.067383 277.19458 18027.857422 281.19165 15988.331055 293.226013 30757.875 295.206726 25047.78125 295.241516 30710.824219 309.257538 22146.695312 319.241699 257884.609375 337.252441 533425.0625 355.261169 24266.560547 474.265167 21651.828125 492.277679 591639.125 493.276062 13019.25 510.293701 18965.761719 END IONS BEGIN IONS TITLE=CCMSLIB00013579064 PEPMASS=547.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 138.0072; sirius atomic difference: 2C, -2H, 6N, 2O; buddy atomic difference: 6C, 2H, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579064 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579064 SCANS=43 55.054768 1567.554077 63.97501 943.803223 67.054871 2456.297852 69.070633 1852.81543 70.065903 10135.228516 72.081268 3079.439209 76.039536 11213.944336 77.255844 1257.696045 79.054749 2003.946045 81.069916 10499.311523 83.086014 1701.490234 84.081123 2119.838135 85.028687 2321.70166 85.065521 5381.908691 86.096375 19951.28125 87.044716 2057.053955 89.060204 1373.246338 91.054924 2441.527588 93.069756 10182.040039 93.250076 1102.799805 94.074158 1363.866089 95.049782 1184.534546 95.085518 17457.804688 96.082283 1173.966431 97.065506 1563.436646 97.101692 1187.170654 100.07621 1648.209595 102.055305 2218.331299 103.039436 2083.782959 105.0709 6080.287598 107.050095 2393.01123 107.085602 12304.958008 108.012398 1259.018188 109.065338 1755.291748 109.101234 10464.722656 109.617706 1203.324707 110.071396 21663.169922 111.081833 1723.337524 116.071404 1998.886353 119.08551 8965.610352 120.081924 8492.90918 121.066025 2252.948975 121.101196 9241.414062 121.158249 1169.496582 122.027519 1499.676025 122.072105 1654.914062 123.081245 2808.791016 123.118103 6522.686035 124.043564 1564.535034 125.096748 3084.411133 126.02198 55746.128906 130.051056 2655.066162 131.087357 5482.34082 132.657028 1270.599365 133.087112 2659.471924 133.102692 5697.441406 135.081512 3036.0354 135.118362 7184.314941 137.061035 1717.234741 137.097107 4118.647461 139.077286 1446.740845 141.092194 2748.904785 143.086975 4809.641113 145.103088 10308.457031 147.116806 9436.675781 149.097031 1355.796875 149.133209 1426.533691 151.077698 1524.71228 151.113297 2139.658447 155.086975 1499.663452 156.076675 28542.152344 157.081375 1531.523682 157.103073 6611.9375 158.08287 6570.424805 159.10466 3744.721924 159.118713 14755.875 161.097488 4648.894531 161.13414 6557.683105 163.112885 2695.687988 165.129608 1641.367798 166.087036 2583.02124 169.103378 1894.183838 171.118881 5243.043457 173.134369 4928.853027 177.093338 1619.019409 177.128525 1530.65686 180.103485 2267.497803 183.118118 2602.391113 184.077118 1331.14978 185.098236 1516.202148 185.135101 6004.742676 185.809921 1286.697754 187.112717 1657.697998 187.150055 2674.036377 187.759781 1340.513306 189.129608 1928.878296 189.165665 1872.221191 197.135056 4927.135254 199.148499 11095.6875 200.153595 1938.474121 201.165955 4927.80957 203.145813 1597.157227 208.066833 6420.304688 209.132462 14851.147461 210.137177 2559.061523 211.151382 7078.619141 213.127167 1629.38562 213.163925 11522.916016 214.170929 5632.754395 215.145126 1708.454712 215.181412 1762.374023 217.161865 2034.280273 223.150177 1780.135498 225.165909 2544.506836 227.14267 9005.055664 227.181702 2615.378662 228.149445 2163.537598 228.186096 1727.124268 229.160965 5523.47168 236.151917 3069.17334 237.165573 2561.019775 239.182678 2307.694824 241.160233 3012.302979 241.198029 4576.771973 243.176331 2461.61499 249.166428 2323.008789 253.198074 2818.972656 255.176483 2247.582764 269.192169 2626.120361 295.246063 2776.531982 298.111389 1645.797119 305.229797 1354.692017 319.246796 13649.515625 320.249725 7515.191406 321.254028 1607.66394 323.240143 6215.061523 333.225006 1870.659912 335.756439 1355.847168 337.251617 23124.865234 338.218536 1981.900879 338.253998 11227.996094 339.264801 1841.956421 351.235565 2950.772705 352.240082 1568.769775 355.268158 5079.248047 369.246429 2633.24585 370.037567 1504.98291 387.252777 52755.066406 388.257416 18250.59375 395.299377 5291.381348 412.284973 32612.759766 413.298828 21507.011719 414.303833 2659.078613 424.155975 1466.154297 424.329193 6128.291504 430.302826 7463.113281 431.257965 1605.329956 431.309875 11084.961914 432.324188 2410.302246 433.093689 1363.766357 447.35379 5508.424316 448.256775 2615.109131 458.242676 1941.891724 462.271454 2544.230225 463.275238 2060.327148 476.254211 5989.199707 494.255371 8609.922852 499.355621 1350.252441 506.521759 1402.516846 511.344452 1507.707397 512.267517 47156.996094 513.271179 14854.608398 514.282166 2277.530273 546.346741 14204.513672 547.359619 9492.397461 548.359436 2264.983398 549.337463 15865.946289 END IONS BEGIN IONS TITLE=CCMSLIB00013579065 PEPMASS=547.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 137.9753; buddy atomic difference: 7C, -2H, 4N, -2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579065 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579065 SCANS=44 55.054981 6046.140625 56.050011 3381.542236 57.793873 1187.795288 60.045086 2583.948486 69.070381 2238.265625 70.02597 1140.358154 70.065353 64743.324219 71.068993 1526.802124 72.080963 41773.003906 73.084946 1213.641846 74.060844 9056.526367 77.023827 1296.966431 77.330841 1218.421509 79.055222 1999.99231 81.070656 6252.958008 82.697281 1057.304565 83.086128 2275.5625 84.044487 14426.97168 84.081474 8277.385742 85.065567 5672.861328 86.09642 96139.5625 87.056046 6533.130371 87.10009 4539.107422 88.039627 1376.006348 91.054695 1475.848145 93.070618 6464.032715 95.086304 6538.249512 99.081261 2410.637207 101.07177 3083.03125 102.049599 1701.191772 102.055794 8117.054688 104.053673 6623.227051 105.071106 8339.65918 107.085434 9874.013672 108.012222 1749.341675 109.065834 2006.889404 109.102364 8224.057617 109.862022 1246.093262 110.072624 9049.898438 111.081528 1881.89502 113.071571 1813.119995 116.071884 6926.78125 118.086769 1597.829468 119.086563 4578.137207 120.080765 32277.091797 121.065712 1530.90625 121.102699 5547.254395 123.080757 4525.715332 123.11834 5513.408691 124.076538 1764.440796 125.097206 2576.895752 126.013229 4812.847168 126.022034 86284.539062 126.056671 9606.773438 127.058891 1661.724609 127.087311 1940.800293 128.018768 2108.212891 129.10379 8016.429199 130.050949 2119.09375 130.066483 3960.03833 130.087173 4815.98584 131.070618 16131.511719 131.086792 2648.253418 132.103363 3129.236572 133.102951 7980.123047 135.118423 5422.739746 136.075623 16032.835938 137.060944 1680.003906 137.097092 2071.82959 141.068008 1387.727539 141.103699 2820.01709 143.086411 1567.950439 143.11969 6630.757324 145.103256 6968.853516 146.106415 1443.062012 147.078735 1750.415527 147.117905 7515.582031 149.098022 1920.483521 155.083481 2443.806396 157.102448 8104.095703 157.135071 2511.559326 158.796173 1598.942139 159.080154 2354.605469 159.091644 11607.225586 159.116608 10404.59082 160.121719 2134.319824 161.134644 5777.53125 163.112198 1275.810669 164.072021 1792.005737 165.056412 1442.317749 165.092316 1433.30957 166.088013 5511.096191 169.101685 2818.011963 169.134888 2324.23877 170.061325 1536.331177 171.077499 1640.013916 171.117889 7686.45166 173.095093 2514.205322 173.132401 7052.611328 175.113602 1673.357788 180.103577 2625.780762 183.118805 8857.62207 184.029694 5200.65625 185.09697 1695.004517 185.132889 9576.165039 185.16507 16482.871094 186.137741 1454.550415 187.073181 1456.782471 187.108093 23381.775391 187.148132 11830.883789 188.113647 2974.186279 191.10556 2501.592041 195.118759 2265.399902 197.133728 6784.596191 198.092072 1339.24353 199.110382 1580.784058 199.148224 17306.865234 199.183533 5884.791992 200.141464 1934.977783 201.124252 11943.080078 201.165543 2348.398438 203.105453 2713.279785 203.144516 1834.298462 205.124832 1683.608398 208.063995 27274.679688 209.068344 1542.470947 209.132675 26619.097656 210.138397 2259.106445 211.148071 9106.552734 212.105377 1963.858032 213.088974 2209.300781 213.126404 2036.670288 213.162369 22872.744141 214.169037 2291.99707 215.139328 17895.6875 215.181564 2806.685547 216.14418 1645.351074 217.119888 2778.348389 217.138687 2167.083252 223.151215 6116.912598 225.099854 2116.136719 225.166931 7964.320801 227.107666 1701.532715 227.142792 30134.792969 227.18161 16546.583984 228.149948 2949.08667 228.184845 3233.161377 229.121597 5665.448242 229.156296 11237.144531 237.16658 1475.047729 238.074219 13494.178711 241.16127 2978.028076 241.195221 13467.645508 243.176285 2691.50293 247.113098 1600.136353 247.147903 2273.793213 249.166733 2069.493164 262.118439 2517.998047 263.141144 2366.299072 263.182678 1731.957275 269.128326 1346.741821 269.193939 1654.990967 270.110168 1929.590942 279.136169 1984.648315 284.131531 2131.171631 293.153198 2091.525391 295.21106 2086.426514 295.243622 5024.971191 309.259827 4972.286133 319.241302 45650.308594 320.245331 11882.480469 324.167786 1593.025146 337.251892 82994.09375 338.255615 25414.757812 339.264343 2387.932861 343.164948 95520.570312 344.168182 17867.244141 352.162476 2432.265625 353.171295 1508.062012 354.178406 1942.890137 368.194153 1712.203491 411.262177 1756.55896 447.356384 6150.230957 448.353973 2114.518311 462.267029 135551.125 463.269867 41656.265625 464.270325 11991.710938 465.277039 1716.020142 466.233154 23396.462891 467.244476 5944.849609 476.253235 2383.496338 480.277893 21620.732422 481.290222 7748.160645 482.23175 2639.346191 494.265533 6186.802734 498.29657 5861.206543 547.28363 1801.608765 548.215393 2489.595459 599.049316 1906.412964 658.609436 1516.490967 1035.30957 1699.384155 END IONS BEGIN IONS TITLE=CCMSLIB00013579066 PEPMASS=537.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0913; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579066 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579066 SCANS=45 56.236961 1740.323853 70.065262 10904.943359 81.070007 4310.84668 83.085709 2186.018799 84.080727 45853.296875 86.096397 4667.841797 86.623093 2470.185059 95.085693 4164.733887 106.499931 2294.123047 109.101189 3077.78125 119.085945 4208.72168 121.10112 3526.533203 126.021889 89482.09375 128.017197 2575.89502 128.070541 13151.623047 129.102051 56320.78125 130.086578 18666.890625 133.100601 2852.427734 135.117081 2745.071045 147.112732 43596.285156 149.096008 17593.423828 149.131714 4776.76709 159.091934 4164.695801 161.132629 5123.746094 162.680344 2340.020508 165.090973 165459.890625 166.094284 45528.082031 167.142288 2643.897217 177.128174 2403.651123 179.14296 5353.673828 183.065414 3523.755371 187.111526 2506.945557 199.147842 3343.234619 205.121918 3547.333496 206.055344 4719.004883 209.132706 4087.453369 211.144287 2839.899902 213.164505 3818.201172 222.079071 4124.456055 227.143082 3847.445312 245.047394 71115.640625 246.051895 15579.946289 285.07785 8918.422852 292.157227 10104.661133 293.162689 3696.682129 295.20694 2361.099609 304.156891 14910.442383 305.159821 3972.042725 315.232513 2492.373047 319.242249 14752.853516 337.251526 41591.097656 447.346405 4400.382812 483.357391 76049.015625 501.367493 54606.242188 519.380615 31609.396484 537.392822 58875.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013579067 PEPMASS=537.389 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0945; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006581995, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579067 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579067 SCANS=46 52.051579 8934.875 54.585609 10644.000977 55.054844 51581.976562 56.049931 58795.234375 58.43576 12322.261719 59.049664 10215.262695 60.726883 11036.482422 61.832161 9237.311523 63.452583 9760.356445 65.357147 9198.401367 67.054535 93097.25 69.033493 10563.21582 69.070152 19426.832031 71.049385 11109.431641 73.028534 56116.214844 79.054474 80696.960938 80.054497 18381.662109 81.069923 197769.53125 82.064949 45107.074219 83.085464 77903.5625 84.080826 5012712.5 85.064789 141212.421875 85.084053 106856.585938 86.096283 44566.144531 87.044174 57007.035156 89.032928 9541.547852 89.059738 278285.1875 89.370346 11160.353516 91.054237 64179.449219 93.069717 160574.984375 95.085472 212192.515625 95.357956 13093.416016 97.065025 11880.53125 97.101189 26465.052734 98.749184 10505.693359 100.075653 17930.013672 101.10743 164286.078125 102.067307 16721.486328 102.091118 16261.669922 102.819687 12277.882812 105.06987 206835.46875 107.085358 269344.9375 109.101082 186696.890625 111.080353 51836.554688 112.075424 19281.458984 117.069862 42479.589844 119.085518 225030.90625 121.064445 17245.566406 121.100914 192119.75 123.080605 162297.03125 123.11702 86030.1875 124.080765 22139.214844 125.096237 124846.851562 128.070526 625718.25 129.102127 3610475.25 130.086182 3563411.75 130.105972 65249.972656 131.086075 123395.882812 133.086121 138763.40625 133.100967 178864.0625 135.116638 137294.453125 137.095779 49984.425781 138.090424 13530.000977 143.085312 143093.75 144.076767 14908.197266 145.101028 240410.8125 147.112656 2492645.75 148.116562 61516.480469 149.095856 53518.605469 149.132233 73006.140625 151.11174 26542.720703 155.084915 53097.878906 157.101166 194982.828125 159.116791 329329.5625 161.096085 26874.167969 161.132507 181535.78125 163.111969 17710.046875 165.127563 19652.513672 166.122955 21104.447266 169.101151 111592.625 171.116623 180303.234375 173.132858 128439.75 175.111771 162205.5 175.148056 85128.28125 177.111801 54241.207031 177.127441 47253.945312 181.101212 60332.890625 183.116653 86557.414062 184.133423 15521.075195 185.096725 20312.371094 185.132477 234900.8125 186.112274 13517.103516 187.111908 126957.085938 187.148071 113249.859375 189.127182 100314.109375 189.163528 54670.152344 191.143204 15632.334961 195.116913 70959.210938 196.085098 11427.234375 197.132645 112697.367188 199.148026 371542.5 200.151657 16205.927734 201.126358 50238.988281 201.163498 98362.359375 203.142868 23306.626953 209.132263 829511.4375 210.136429 59883.585938 211.147598 336814.0 212.127853 60809.238281 212.148407 16068.513672 213.127396 54755.664062 213.163635 514168.375 214.167435 15037.761719 215.142899 49870.792969 215.179428 87767.609375 217.158707 26347.746094 223.148193 235092.640625 225.163757 227724.109375 226.166901 12663.125977 227.143204 678512.9375 227.178482 266353.71875 228.146149 51381.542969 229.157684 270211.78125 229.195709 14222.623047 230.136139 20349.087891 230.162415 12316.573242 231.174438 49375.015625 235.14769 22051.082031 237.163666 198661.359375 239.179504 123250.929688 241.158752 117888.804688 241.19429 123091.226562 243.17392 154593.59375 245.189209 16341.551758 249.163544 60110.25 251.179276 84091.195312 253.158478 36771.300781 253.194473 67504.007812 255.173935 199074.65625 255.211914 18593.257812 257.189117 18289.328125 263.179077 162421.03125 265.193329 44799.25 267.174042 25233.283203 269.188629 61935.996094 271.2034 15132.458984 277.193909 74470.539062 279.210205 25672.919922 281.188995 84131.78125 283.203125 59489.457031 291.208588 24893.976562 293.225647 134956.390625 294.231171 11926.314453 295.20459 272887.1875 295.240723 139496.6875 296.204254 11151.581055 309.218811 56019.480469 309.256775 114293.726562 319.241577 995485.1875 320.244751 103528.554688 323.230957 15101.829102 335.238037 16652.861328 337.252014 1531767.125 338.254059 109528.015625 355.262848 76193.96875 420.326965 61311.890625 426.828735 12439.583008 447.340454 61736.742188 465.348297 95627.5 466.33606 27041.919922 483.357788 1479581.25 484.360718 158024.890625 501.368378 1137884.25 502.371979 126729.296875 519.379028 901123.1875 520.381714 108335.765625 521.532471 20233.044922 537.389465 6523567.5 537.96875 21247.697266 538.392639 824772.0625 END IONS BEGIN IONS TITLE=CCMSLIB00013579068 PEPMASS=537.392 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0973; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 11C, 12H, -1O; spectral library match to CCMSLIB00006583849, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579068 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579068 SCANS=47 55.018215 3148.084961 55.054642 8137.255859 56.049862 11290.541992 57.033897 1837.486694 57.070107 1549.652832 58.065308 1804.514404 58.758286 1303.520386 59.095253 1325.785645 67.054459 11303.537109 69.033707 2403.779297 69.070091 9885.09668 70.065376 38181.675781 71.049309 2997.631348 72.044632 2747.905273 72.080971 21667.634766 74.06028 3708.593262 74.096519 2080.075195 76.459908 1405.917114 79.05439 7308.000488 81.069946 34996.40625 82.065163 2869.737549 83.049118 3522.151367 83.085609 6190.0 84.039566 2466.446045 84.044434 54055.734375 84.080811 330995.34375 85.028442 3472.858154 85.064796 24086.84375 85.079514 1359.048096 85.084068 15498.22168 86.060081 20512.398438 86.091164 3358.993408 86.096413 92428.367188 87.099953 3505.857178 88.039299 12395.50293 90.054886 7596.833008 91.054138 10731.55957 93.069794 24260.792969 95.048996 3928.449219 95.085457 40398.605469 97.028412 2904.009277 97.064735 8267.681641 97.101448 7032.61084 99.043999 3810.303955 99.080421 3174.999268 100.075577 1970.188965 101.059593 2541.856689 101.070946 3025.797363 101.107216 11715.043945 102.054909 69911.273438 104.052475 2279.800537 104.070465 2957.749023 105.069893 31668.611328 107.049187 8392.883789 107.08551 49151.265625 108.088997 1631.901733 109.064461 6179.842773 109.101204 31317.451172 110.070953 5455.588867 111.044128 1959.402222 111.080627 6226.438477 112.075768 2188.885498 114.054993 85954.101562 115.058784 3095.532715 116.070793 7967.523926 117.070107 7730.265625 118.086792 1810.80188 119.049187 1611.496582 119.08564 34349.300781 119.093666 2564.854492 120.08091 31133.603516 120.089058 3177.158203 121.028732 6643.022461 121.064888 52382.691406 121.10112 39448.089844 122.070396 6852.790527 122.10537 2226.789551 123.044052 101038.546875 123.080345 23103.859375 123.116882 13194.581055 124.047638 7853.731934 124.075691 1956.630249 125.060219 2366.414551 125.096184 19430.267578 126.022034 54520.585938 126.054939 3759.765625 127.075676 2305.545654 127.111755 2766.804443 128.062668 1898.532593 128.070709 50223.828125 129.066437 8812.734375 129.102295 268488.4375 130.050034 127288.8125 130.086411 212892.265625 130.105972 14237.527344 131.049606 7774.590332 131.085083 19322.390625 132.065628 190659.90625 132.102036 30218.619141 133.068161 7177.900391 133.101334 34146.371094 135.080673 7328.278809 135.116638 29118.802734 136.075745 3858.13501 136.718216 1660.732056 137.059677 18865.529297 137.096268 10060.429688 137.132858 2640.057129 138.065155 1795.408447 139.075775 2340.946289 139.112167 1835.450195 140.045197 1646.917969 143.085587 15835.455078 144.102112 2725.336182 145.064148 1774.449707 145.101364 42664.753906 146.104813 6427.028809 147.076843 13132.600586 147.112808 186139.25 148.004196 9691.008789 148.060486 242281.734375 148.117111 14296.775391 149.059616 43825.015625 149.096329 8550.238281 149.132355 14779.582031 150.063263 2661.854004 151.07579 6253.088867 151.111816 13023.807617 153.054367 1722.393921 153.090591 1858.087158 155.085388 7014.001465 157.101089 22480.345703 158.093262 1703.546997 158.105164 3002.884033 159.079865 6648.432129 159.092865 1977.822754 159.11676 63624.292969 159.12944 3044.470703 160.120712 7355.691406 161.059753 13551.283203 161.096283 2996.848877 161.132248 45881.339844 162.136154 6315.719238 163.075424 2275.415283 163.111908 14676.393555 163.148239 6301.578125 165.091034 3879.148682 165.127808 6145.141113 166.086624 7580.108398 166.12178 2160.590332 167.070312 84360.460938 168.073853 11564.454102 169.100739 12346.996094 171.116882 22649.792969 172.051605 1913.061401 173.096039 3883.525879 173.132706 36132.984375 173.147156 2253.874023 175.074631 16265.198242 175.088364 2118.328125 175.111252 20791.8125 175.148331 12162.389648 176.078094 2052.782959 176.153183 2046.98999 177.054245 1860.55249 177.127151 15820.494141 178.131058 1921.245361 179.107025 1928.621582 180.102005 19086.0625 181.101883 2209.342285 183.117065 15255.65625 184.073395 2999.727539 184.097412 1950.226562 185.09668 2340.255371 185.132584 33234.238281 185.165405 2355.716064 186.136887 2935.429443 187.075348 25362.214844 187.110962 12170.411133 187.148254 17761.800781 188.080048 2879.279053 188.151169 2429.125732 189.091522 1765.03186 189.127533 21025.005859 189.164001 7799.612793 190.131638 2390.653076 191.069977 11007.019531 191.143631 8237.321289 195.117081 6679.169922 197.132462 20644.21875 198.137634 2188.906738 199.075317 8181.379883 199.1483 45552.347656 199.179596 2993.265137 200.152328 7567.036621 201.126389 6792.645996 201.163864 14779.614258 202.167068 2160.184082 203.106995 1534.175781 203.142914 7848.723145 209.132553 54997.136719 210.136658 3725.556641 211.147812 39749.496094 212.152267 2522.411865 213.12851 13067.069336 213.163834 47183.425781 214.13208 1626.075317 214.168137 6664.555664 215.142975 13696.473633 215.180161 11186.582031 217.087219 8193.097656 217.158722 10678.677734 223.148361 25306.394531 224.153 3472.147461 225.163696 25608.236328 226.168091 2449.181152 227.143372 44973.496094 227.178925 20771.789062 228.146652 8823.464844 228.1828 2355.587646 229.157791 35671.0625 230.101913 3607.713867 230.161118 3492.454102 231.173141 12425.333984 233.165894 2907.819336 234.149734 1876.068359 235.148102 2996.963623 236.09198 3075.73584 237.163467 17792.945312 238.167404 2960.958984 239.179184 13954.788086 241.158157 18209.419922 241.195435 8289.410156 242.163986 2556.13208 243.173798 15478.583984 244.178482 2504.068848 245.078903 2202.313232 245.189484 6875.394531 247.167603 2591.459473 249.090881 3233.650635 249.164215 7259.999023 251.179962 8264.852539 253.15773 3285.016602 253.195267 7861.48584 254.199936 3045.240479 255.172974 16380.895508 255.211548 2702.690674 256.177307 3051.417725 257.190552 3683.514404 259.205322 2379.59668 261.160736 3149.799072 263.179138 8227.682617 265.196808 1889.266235 267.17453 3843.590332 267.211548 2295.595215 269.189758 9351.117188 270.190216 1903.248657 271.206055 6155.705566 277.086029 3054.977295 277.195099 7814.228516 279.172516 3012.124268 279.20993 2875.026855 281.116577 8036.708008 281.189728 7198.221191 283.203491 3319.415771 289.085968 2786.70752 293.114929 2148.696045 293.226013 7337.284668 295.204834 15827.808594 295.241699 7794.9375 301.152679 2735.606689 306.085114 2277.687744 307.092865 2104.809082 309.11142 11539.182617 309.222534 2237.754883 309.256805 10710.691406 310.116516 3326.501953 313.215973 7204.884766 313.24939 2200.870361 319.241577 75815.617188 320.24469 20341.429688 321.11203 6387.860352 322.161316 1969.403198 323.235352 2410.977295 328.229523 2129.061523 337.251892 131293.53125 338.255066 31071.796875 341.13913 21624.480469 341.248535 7431.818359 342.141968 5496.664551 342.251129 3307.843262 351.229523 1973.503662 353.139648 9363.124023 353.249847 2939.270752 354.140686 3119.691895 355.262726 38944.152344 356.266937 11915.021484 365.285126 1860.867188 369.243378 1786.628784 372.351868 1873.152466 373.273346 2236.500244 388.287384 2941.041748 406.296356 11804.512695 407.298523 2126.373291 412.292053 2244.598389 420.327728 1966.029053 447.34491 27858.513672 448.35202 6651.824219 465.3479 3368.077393 483.358978 72834.09375 484.305908 31646.597656 484.363617 23998.519531 485.308014 9519.177734 501.369263 154230.03125 502.313171 33169.890625 502.373962 56943.171875 503.319122 9528.711914 503.381897 2872.172607 519.380554 81177.375 520.320862 7505.083984 520.384583 29226.845703 536.361023 20600.279297 537.391113 409377.8125 538.395081 174379.21875 539.404968 15914.767578 END IONS BEGIN IONS TITLE=CCMSLIB00013579069 PEPMASS=537.39 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0945; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006583849, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579069 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579069 SCANS=48 55.054756 3684.224609 56.050117 1962.317261 57.034039 1650.491333 58.041817 9322.78418 59.049656 2960.564941 60.081291 1662.652954 65.308281 1874.326416 67.054558 9716.279297 69.033981 2700.326172 69.07016 8083.810547 70.065277 3208.594971 71.0495 3781.191895 72.08123 2125.506104 73.028633 40961.292969 73.06517 9399.294922 79.054451 8270.928711 80.05468 21463.658203 81.069969 25730.1875 83.049339 1850.609375 83.060478 28882.503906 83.085739 4024.168701 84.044479 47826.910156 84.080856 167218.9375 85.028427 16584.744141 85.065048 10836.59375 85.084625 1916.900024 86.096535 9388.672852 87.044113 45162.050781 88.039474 9967.102539 89.059731 138909.4375 90.062965 3673.659912 91.054306 7604.998047 92.403305 1909.882324 93.069946 15904.344727 95.049072 6606.331543 95.085564 27248.001953 97.064728 7855.130859 97.101479 2201.739502 99.0438 1581.044312 100.07579 6688.191406 101.07093 28161.726562 102.054832 10068.174805 102.061653 2539.929443 102.067513 22367.300781 103.039185 6085.961426 105.069916 16390.228516 107.070328 1991.3479 107.085541 29705.412109 108.089096 2694.17334 109.065094 1748.958496 109.101028 17420.900391 111.07235 2256.85376 111.080231 3029.446289 111.116699 1797.702026 113.059517 2469.00293 115.075508 9552.03125 117.069862 2511.485596 117.090981 6498.492188 119.085617 15682.626953 121.06488 2041.994873 121.101166 21108.386719 122.026711 2089.797852 123.070747 1387.893921 123.080025 11913.652344 123.116768 8756.183594 123.658752 1639.212402 124.08139 12748.538086 125.096031 12958.595703 126.02224 3511.588867 128.070877 2212.252441 129.065765 147901.328125 129.092361 3209.756104 129.102112 22529.025391 130.049881 178362.515625 130.086288 60133.238281 131.052505 2842.550293 131.070038 7421.099121 131.085175 12897.503906 133.085983 66076.109375 133.100891 20670.191406 135.080383 2179.96167 135.11676 14783.873047 137.062805 1670.067871 137.096451 6684.171875 138.021439 2263.863281 143.086044 8775.619141 144.077866 2325.658936 145.101318 21463.091797 147.076385 231053.375 147.112915 43065.1875 148.060394 16127.486328 148.079712 3979.913086 149.096313 5967.487305 149.132935 3437.705811 151.112137 6965.242676 155.085724 6515.828125 155.098587 2758.419189 157.101074 17605.228516 159.11673 25260.871094 160.12001 1634.376343 161.132401 15464.541992 162.136795 1788.853394 163.075195 2636.078125 163.111252 2610.876465 163.148407 2526.684814 164.105911 1732.541626 165.091263 2667.866943 166.089371 6867.099121 168.06572 3146.274658 168.105148 1898.33313 169.101501 10002.303711 171.117035 14083.46582 173.132812 11132.594727 174.13588 1975.563721 175.11203 9294.768555 175.148132 8215.535156 177.112701 29901.292969 177.127274 5250.71582 180.102234 6680.942871 181.101501 3960.008301 183.117172 7548.455566 185.132523 15586.638672 187.112534 2864.868164 187.148346 9030.55957 188.10376 3253.154053 189.126755 5527.101074 189.163681 3441.072266 195.116791 3249.974609 197.133209 7489.170898 199.148102 26627.339844 201.164322 8116.839355 202.46669 1844.097412 203.143066 2096.5625 206.08078 5772.216797 209.132599 54926.359375 210.117142 2767.271973 210.136047 3708.806885 211.148727 25169.128906 212.092712 6752.82959 213.127243 1821.569824 213.16394 33636.792969 214.16835 2444.028564 215.142914 6979.400391 215.179291 7450.816895 221.137665 3000.872803 223.148499 18199.902344 225.164169 13688.703125 227.143478 37344.136719 227.179092 21191.736328 229.118698 8665.196289 229.156158 25574.974609 231.175217 8413.488281 235.148026 2773.871582 237.16394 16662.476562 239.179962 8738.280273 241.123978 1723.795288 241.159271 9440.30957 241.195618 11028.014648 243.174728 8478.5625 249.165695 2904.462402 251.180191 3400.953857 253.195831 10154.555664 255.174667 17919.480469 255.209366 2936.541016 263.17923 10245.181641 267.174286 2356.398193 269.18927 2990.574951 271.206299 2194.925293 277.195953 6454.272461 281.19046 3447.829102 281.223938 1859.267212 291.210205 1621.313232 293.226593 12493.198242 295.205963 24847.761719 295.242157 11750.696289 303.170624 1708.019287 309.222534 3188.097656 309.258301 6827.33252 319.204224 2820.150146 319.24176 95636.820312 320.246582 9514.607422 337.252228 203492.1875 338.255737 21888.179688 349.289032 2173.696533 355.26236 12597.916016 359.3479 2104.164062 363.2677 2667.241211 367.301178 2249.947021 385.309753 12215.822266 386.315552 9317.311523 403.321594 3123.775635 404.325165 3765.432617 415.270325 3576.959717 415.321625 5754.962891 416.323059 2437.512939 420.327332 13458.694336 433.279144 2494.929932 447.345703 13295.678711 448.35495 3085.83252 466.292603 13201.135742 483.313568 103149.3125 484.318542 21107.914062 501.336639 21274.568359 502.321381 2170.347656 519.37616 10899.563477 536.346558 3781.946045 537.391968 91426.039062 538.321838 3524.500977 538.396057 14066.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013579070 PEPMASS=537.391 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0945; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006581995, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579070 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579070 SCANS=49 79.055168 4075.312256 79.564384 2886.174072 81.033905 2815.152344 81.070549 10350.306641 81.515709 2783.784912 84.08149 121523.546875 85.06562 4546.611328 86.096924 9265.051758 91.05468 5232.872559 92.860893 2942.493164 93.070564 6904.064453 95.050407 4242.337891 95.086014 7705.515625 99.081108 3529.351807 105.070351 8335.524414 107.086189 13899.430664 109.065712 4540.294922 109.101624 5897.092285 111.08075 3790.181396 116.070961 7374.436035 117.069458 3252.193359 119.085701 7381.274414 120.080879 8569.277344 120.08905 2878.863525 121.101654 9488.017578 123.081207 7299.636719 125.096367 7849.533203 128.070831 18172.041016 129.092575 4337.827148 129.102539 91094.265625 130.086578 62816.3125 131.0858 4140.225098 133.101547 7469.644531 135.11702 8060.24707 137.060089 4627.009766 137.096695 5346.665039 141.262772 3366.893555 143.085556 3433.826904 145.10141 9303.606445 147.112991 73453.53125 151.112213 3989.881104 152.224991 2871.818359 155.084595 3000.86792 157.101395 11569.807617 159.116959 12699.433594 161.132523 4994.336426 162.055084 5343.912598 165.089935 3307.137939 171.117188 8780.44043 175.147766 3852.166504 177.126373 4501.666992 181.101166 3558.709717 185.133057 7186.036621 187.086731 5646.138184 187.149048 6963.67334 189.127533 4900.305176 189.162781 3362.628174 194.091812 3592.971436 199.148285 9874.072266 201.16272 4619.349121 209.132431 19946.228516 211.147491 8438.359375 213.164001 13474.754883 217.081879 13218.15625 223.148346 6394.152832 225.163879 5050.777832 227.142624 15446.316406 227.179855 7320.912109 229.157806 11585.746094 237.16391 3856.514404 241.159088 3684.00415 243.17366 5653.617188 251.124786 7499.344238 255.173615 5375.55127 263.17868 5914.342285 269.18924 3478.694336 281.19101 3852.533691 293.226349 3607.695557 295.204742 5131.356934 295.242645 3009.821289 309.203644 12840.331055 309.257233 3288.318848 319.241547 31173.09375 337.252991 65370.53125 375.211334 12885.439453 417.221558 12223.801758 440.263031 3907.140869 447.232605 5550.507812 465.349091 8466.279297 470.172913 4193.026855 479.30838 4624.851562 483.358856 110071.21875 501.370056 78794.546875 519.323914 7805.597656 519.384216 60999.144531 537.31781 100824.703125 537.394043 482155.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013579071 PEPMASS=537.391 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.096; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 11C, 12H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579071 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579071 SCANS=50 55.018173 3521.598633 55.054649 1990.507568 56.049911 1906.876343 60.044571 1624.415161 60.442608 1344.326416 67.054359 1653.709106 69.070007 7627.155273 70.065338 13265.223633 72.081032 17011.496094 74.059875 2637.477051 77.038696 2051.976562 79.054176 7634.929199 81.069839 16551.048828 83.049095 2634.511475 83.085701 2033.509644 84.04451 21374.501953 84.080826 126351.617188 85.06459 10764.886719 85.083931 3786.700684 86.096436 80375.742188 86.101692 2701.133545 87.099548 2047.225586 88.039085 2739.423828 91.054077 10344.298828 93.069992 14039.513672 93.971855 1319.047119 95.049095 3463.397949 95.085533 16483.980469 96.089279 1399.092285 97.064621 5934.705078 97.101006 7888.866211 101.107201 7001.125 102.054993 16680.986328 103.054222 7217.615234 104.052315 2226.009766 104.527725 1410.877686 105.033981 2642.931641 105.069801 19241.240234 106.073692 1638.584839 107.049179 18912.578125 107.085617 18801.236328 109.064842 3036.583252 109.101173 17942.777344 110.070908 3331.401855 111.044006 1898.370239 111.08049 2015.207397 116.070351 2494.134766 117.070091 3206.830078 119.049377 1680.878662 119.085632 13233.357422 120.080841 34179.382812 121.0289 14456.879883 121.064903 158788.671875 121.101219 14392.770508 122.068367 17057.748047 123.044121 341814.75 123.080025 9143.34082 123.116699 6621.972168 124.04744 29551.513672 124.084999 1968.313599 125.060043 2427.186768 125.095993 5978.538574 126.022049 44531.125 128.017593 2409.192627 128.070679 23442.445312 129.070358 14570.163086 129.10231 113787.78125 130.041321 2680.961426 130.050186 46367.828125 130.086441 93812.351562 130.105988 6981.162598 131.04892 15862.583008 131.086136 9261.546875 132.054001 1375.15332 132.080322 1697.36731 132.101608 7009.286621 133.064987 17572.931641 133.101486 12401.947266 133.825272 1470.529175 135.080551 2979.758301 135.117111 12718.720703 136.076172 7626.659668 136.120224 1665.452515 137.059891 46971.144531 137.096375 5692.914551 138.063843 2391.264648 139.075287 2809.616455 143.085373 7311.048828 143.118607 1952.988892 145.101212 16583.521484 146.104538 2134.888916 147.077438 8678.932617 147.112869 88543.960938 148.003983 34011.144531 148.060562 80079.632812 148.116928 1850.45166 149.059784 139877.640625 149.096252 7419.020508 149.132324 5434.42627 150.062775 19872.3125 151.039215 2358.528809 151.075989 2084.00708 151.111481 6507.017578 153.054611 7980.194824 153.091003 1810.567139 155.070679 2239.925537 155.084702 2305.365967 157.065109 2113.099609 157.100784 12577.766602 159.080215 10372.78125 159.092255 2582.870605 159.116837 27746.375 160.120087 3398.625732 161.059616 45965.328125 161.095932 6468.294434 161.132111 18751.921875 162.063461 3684.471924 162.137268 1780.536255 163.074799 3243.972412 163.111649 2338.423828 166.085938 2022.339722 167.070297 300262.71875 168.073608 30304.09375 169.101532 6042.240723 171.116638 12931.84082 172.052261 7848.127441 173.096848 1546.075195 173.132492 13359.408203 175.075378 45344.910156 175.111649 7517.963867 175.148422 7888.861328 176.079132 8960.646484 177.055084 3043.687988 177.127518 6743.914062 179.069901 5673.512207 180.101532 17618.568359 181.087265 1790.897461 181.103149 2811.488281 183.117126 7367.555176 185.132965 11726.172852 187.075363 98854.53125 187.111633 8412.632812 187.147858 10807.009766 188.079483 15951.410156 189.091232 6361.076172 189.126785 7475.095703 189.164185 3089.749023 190.094879 1563.80188 191.070343 42045.691406 191.142639 1708.368408 192.073608 7930.088867 195.116455 3057.804932 197.132111 7910.600586 199.07608 21039.087891 199.148544 21628.556641 199.179565 2609.504883 200.079727 3041.469971 201.08992 2644.864014 201.123947 2516.804932 201.164108 9460.929688 203.142807 3692.925293 205.085587 2106.581299 209.080658 2341.079834 209.132401 26551.0 210.088623 1659.61853 210.135223 3044.35083 211.14798 14792.875 212.152847 1706.648926 213.125732 5845.576172 213.163391 20227.818359 214.167542 2157.053223 215.141937 7077.478027 215.179642 3432.7146 217.085159 11367.53125 217.159668 2154.251709 221.09581 3772.176025 223.147476 11302.944336 225.164276 10282.323242 227.143463 21145.193359 227.178558 12077.467773 229.157898 12554.18457 230.161301 1701.736694 231.17334 3579.475098 233.096481 9393.176758 233.164261 10018.081055 234.099686 2397.475586 236.059143 9438.405273 236.090897 2559.239502 237.163254 7613.02832 239.180359 3278.671875 241.158646 9985.026367 242.162903 1771.737305 243.173599 9353.655273 244.178696 2540.238281 245.08078 2440.61377 249.091171 14229.609375 251.179565 7460.931641 253.159821 1940.582642 253.194534 9112.073242 255.174805 7607.82959 256.176819 2084.878906 257.190094 1972.930908 261.08963 7067.578613 261.159576 7895.46875 262.095856 2047.586426 263.179047 3667.255371 265.192932 2330.59375 266.092529 2507.407959 267.172974 2201.826904 269.189331 5720.680664 277.085449 10830.836914 277.19458 3174.257812 278.092834 2917.641846 279.099731 2661.175781 279.170837 3742.081787 281.116638 29875.701172 282.120422 8429.8125 288.078125 1782.004272 289.085815 14464.689453 290.090546 3638.36377 291.100372 2363.102051 293.117157 10217.276367 294.090118 2253.252441 294.121643 2384.25 295.094391 1779.938232 295.205261 7689.284668 295.239777 3361.01709 301.152191 2551.47998 306.088196 6080.854004 307.097168 2393.216553 309.111237 40936.152344 309.145599 2294.81543 309.258362 2320.434082 310.115967 10951.692383 313.251129 2063.619385 319.241028 38827.507812 320.243805 11661.5 321.111572 37964.171875 322.115936 10207.897461 323.124237 2375.652588 326.113007 12510.074219 335.126495 2277.767334 337.21106 2961.911865 337.251526 52903.625 338.113525 3653.847412 338.255066 14190.945312 339.119598 1715.178345 341.137909 61776.582031 342.141815 21856.636719 343.145172 2689.094238 353.137787 28467.472656 354.142975 7565.083496 355.262482 14330.801758 356.269897 3509.5271 365.283264 2518.402832 366.288055 2448.76709 377.286499 2611.700684 395.295776 3092.844971 412.294342 3370.789062 447.346893 18786.791016 448.350861 8497.826172 483.358673 29487.546875 484.30423 7656.345215 484.365814 11251.481445 501.304871 2661.501221 501.369476 59230.976562 502.310242 8782.03418 502.372681 27675.109375 519.307373 3372.468994 519.38092 33699.289062 520.311523 3283.20874 520.377747 11335.686523 537.39032 180907.1875 538.312866 2657.005859 538.393677 69888.820312 539.317261 2079.999268 539.395874 6336.526855 569.578308 1735.437134 END IONS BEGIN IONS TITLE=CCMSLIB00013579072 PEPMASS=537.392 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0951; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006583849, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579072 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579072 SCANS=51 51.39637 756.477234 54.252678 780.269348 55.054783 1095.410767 57.339256 745.94397 65.261559 679.172119 67.05468 1471.900879 69.070328 3245.958252 70.065659 1871.859375 71.043159 736.719482 72.081009 1200.634644 76.692184 680.815063 76.905724 711.518372 77.902382 732.602783 79.054703 1221.099854 80.606964 731.420288 81.070183 8257.12207 82.686821 782.22998 82.799622 856.135986 83.04924 1008.320618 83.085503 918.718018 84.044418 10559.875 84.081017 44187.867188 85.028664 798.278381 85.065117 4227.645996 85.084465 1187.563965 86.096519 3396.954834 91.054199 1248.409424 93.069977 7985.068848 93.866684 800.645325 95.049156 3041.550537 95.085625 12346.412109 97.064995 2154.077881 97.101288 1180.500244 99.080048 1068.216553 101.106979 887.677979 102.055222 11676.329102 104.10701 1207.125 104.883194 749.179321 105.070053 6231.999512 107.0858 9341.045898 108.011559 4059.442383 109.06488 1922.620239 109.101532 7604.86084 111.026428 801.176086 111.080826 3528.097168 112.656479 740.868896 113.096123 1145.718994 117.070496 1405.163452 119.085945 6210.18457 120.081291 992.113708 121.065201 1871.405273 121.101852 5594.463867 123.044403 1639.020142 123.080658 3245.938965 123.116936 3281.880371 124.076279 1021.360535 125.096527 4014.259766 126.022644 61757.636719 126.027359 1002.153015 127.747734 868.926392 127.859428 904.390503 128.070877 2066.032227 129.102646 13875.94043 130.050537 30206.484375 130.086502 19149.160156 130.091385 1478.73877 131.085754 2128.643066 132.102356 961.149536 133.10173 9846.03125 135.081085 1548.589966 135.117584 4439.071289 137.060165 3295.609863 137.096695 1831.030884 143.086334 1826.415039 143.107452 940.021301 145.101761 9200.447266 147.076385 1577.262451 147.112152 13663.729492 147.117844 5278.82373 148.004471 63724.511719 148.010468 1816.286865 148.060806 51208.722656 148.096756 1668.449585 149.064697 1046.946045 149.096634 3508.266602 149.132904 1482.589722 151.076065 1149.064087 151.112183 3246.584961 155.070755 1185.234741 155.086334 1141.02417 157.101532 7141.737305 159.117218 11555.65332 160.119659 1807.004395 161.096542 1439.239502 161.132446 7514.966797 163.111893 3486.458984 163.148468 1212.634521 165.091019 5147.555176 165.127243 1405.390747 167.070358 1902.586548 171.117157 4633.543457 173.096146 1056.661377 173.132828 7152.735352 175.112778 3700.479248 175.149048 3256.283691 177.12796 1182.609863 180.101898 24314.058594 181.105637 1497.041504 183.043472 1570.061035 183.117493 1192.049561 184.07431 1175.651001 185.13298 4101.769531 187.149139 2057.792969 189.128082 4123.719238 189.163864 1007.022644 191.1436 1399.104492 195.117508 1962.047119 197.133926 1632.896973 199.148438 5125.560059 201.127686 856.913513 201.164215 1542.289062 202.4832 807.093201 203.143204 958.735962 206.081665 1518.864136 209.133392 8833.857422 211.148438 4727.538574 212.153137 1030.439209 213.126633 1386.188477 213.164932 6532.910156 215.14299 3097.253418 215.180405 1728.870239 223.149551 2061.346924 225.164536 3111.571045 227.141983 4334.639648 227.180954 3167.266357 229.157135 4054.493652 230.102753 895.961975 236.057724 1641.98938 236.092133 1305.342163 239.179291 1997.978882 241.158035 1412.335083 241.195343 1832.892944 243.175858 3924.227295 253.193909 1158.349365 255.1754 1215.052002 255.210205 1766.960571 263.180664 1474.918457 269.190216 1113.989258 276.612793 895.233337 295.24234 916.076477 296.209503 930.360046 303.169128 10913.523438 304.173523 1357.554077 319.24353 8945.333984 320.243835 1772.004761 335.942657 975.549561 337.251984 13891.78418 338.255646 1475.062988 349.290436 850.589478 355.263794 5392.233398 377.286102 1103.636719 395.256958 5823.729492 395.29422 1504.538208 413.265747 7438.383789 414.270996 1015.63031 420.326965 1242.464722 421.695343 946.278748 424.294647 951.877747 446.895203 895.072266 483.35907 4752.187988 484.24823 5839.037109 484.307953 1948.850952 484.363556 1469.690552 501.371063 10263.290039 502.261322 2100.140137 502.318024 5874.991211 502.373444 4762.455078 519.381592 3231.702881 520.269714 6429.083008 520.314758 3425.64209 520.387939 1489.796143 526.361572 1078.214478 537.391724 16357.998047 538.283936 1585.713379 538.319458 1747.42749 538.395752 5905.223145 567.282471 1005.364319 END IONS BEGIN IONS TITLE=CCMSLIB00013579073 PEPMASS=537.392 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0973; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 11C, 12H, -1O; spectral library match to CCMSLIB00006583849, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579073 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579073 SCANS=52 50.097977 1221.883057 51.392635 1002.897278 55.054943 1300.22937 67.055054 1899.271606 69.070572 1804.22876 70.065956 8945.771484 71.049835 1497.325439 72.081238 2006.079224 77.087929 1321.130737 79.05471 1905.363525 79.352669 1120.210449 81.069939 14575.923828 83.049706 1396.596313 84.044395 34279.125 84.076233 3479.165771 84.080765 70335.515625 85.061226 1442.37915 85.065735 6963.79248 85.084862 2669.55835 86.096352 10302.226562 87.100632 1305.691162 88.040108 2136.700928 90.055321 1423.549561 91.054771 2157.354004 91.927025 1517.21167 93.070641 6999.789062 95.085548 15695.641602 97.065468 1434.763672 97.101929 1595.510498 99.074364 1198.513306 99.08094 1762.001343 101.107811 1994.636719 102.054893 34564.914062 105.071022 8395.886719 107.086632 13469.507812 109.101135 9813.883789 110.072205 1737.417114 111.081612 1789.303833 116.071915 1902.698853 119.085709 10723.53418 120.082069 2272.061768 121.0299 1464.407471 121.066307 6234.894043 121.101097 12522.436523 123.045624 14629.290039 123.082008 8741.212891 123.117844 2617.779297 125.097237 3103.333984 126.022392 10704.833984 128.070831 10495.618164 129.102264 55464.769531 130.041367 5330.211426 130.049957 87448.882812 130.077576 2587.5979 130.086365 45765.101562 130.10701 1722.861694 131.054581 2914.497314 131.086929 4546.087402 132.103317 4541.938477 133.102829 7894.356445 135.11853 9324.112305 137.061142 3067.004395 137.097443 3049.151855 139.076096 1337.424927 143.08728 5577.536133 145.101364 11912.691406 147.079514 2338.769043 147.115662 45088.945312 148.00386 16818.195312 148.044235 5969.261719 148.049545 10210.067383 148.06044 179514.609375 148.118652 2543.061523 149.063721 6038.546387 149.097702 2069.83667 149.134048 2477.12085 151.113647 2146.160645 157.102951 8773.488281 159.116837 18715.548828 161.061554 1926.360229 161.132233 16252.96582 163.113449 4918.48877 163.149628 1860.298462 167.070648 15488.896484 169.103058 2474.125244 171.119019 6693.104492 173.134796 7565.544434 175.077225 1983.97168 175.114456 7921.258789 175.15097 7547.367188 177.129837 6050.888184 180.103836 2033.84082 181.103378 1245.583008 183.119461 2236.531494 185.134995 6811.466797 187.07811 6106.556641 187.112625 1551.183716 187.149857 2918.983643 189.129944 2983.167725 191.072205 2104.943604 191.144394 1887.5177 195.965363 1360.612915 197.135269 7709.184082 199.151443 13987.3125 200.154175 1795.724854 201.166397 4911.961914 207.518463 1322.322144 209.13266 16421.304688 210.138245 1865.56958 211.148148 13551.287109 212.154617 2104.733643 213.128052 8417.608398 213.163727 14554.40625 215.145599 4878.535156 215.181854 1921.287598 217.159836 2149.411621 223.148041 11463.573242 225.147614 1318.699829 225.16684 8951.054688 227.142746 13224.541016 227.182953 7731.158691 228.149414 1748.675415 229.162201 7302.893555 230.106033 7099.387695 231.17627 2079.762939 237.167587 5269.368164 239.183014 5510.944824 241.162811 7229.373047 241.197205 2498.835938 243.176392 1851.525269 249.167419 1453.939697 251.182693 1720.378784 253.169647 1228.195557 253.198776 5199.981934 255.176178 4841.239258 257.191162 2201.18335 263.181213 5183.17627 265.197418 1470.199463 269.19101 2216.694336 277.19574 1581.583252 281.190033 1781.345581 293.229797 2286.044189 295.208405 5380.553223 295.24408 2486.013672 299.236145 1410.528442 309.116394 1409.132568 309.227386 1555.875977 309.261627 6080.339355 319.240936 32414.171875 320.250763 6423.429199 321.11322 1632.699829 337.215363 3011.64917 337.251617 64874.683594 338.254517 13529.558594 341.142273 3031.027588 341.253204 2027.190308 355.262329 14955.038086 356.272064 2629.603516 373.28363 2139.451172 447.353668 7666.221191 473.224426 1744.233398 483.359406 23238.279297 484.314056 26512.109375 484.369995 10843.231445 485.317139 7152.012695 501.370331 25946.541016 502.31369 27249.265625 502.391113 9750.992188 503.31781 9952.59082 519.38031 16294.317383 520.393433 5845.22998 536.248901 1882.470337 536.364685 9514.143555 537.263306 9318.519531 537.390381 133606.8125 538.258118 2210.80957 538.394287 54363.691406 539.408936 6402.242676 549.863159 1530.501587 END IONS BEGIN IONS TITLE=CCMSLIB00013579074 PEPMASS=538.25 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.9551; sirius atomic difference: -5H, 5N, 4O; buddy atomic difference: -5H, 5N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579074 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579074 SCANS=53 50.880241 5784.01709 53.562508 6396.93457 53.653484 5028.825684 55.018467 6991.168457 55.054607 51416.847656 56.049984 12967.248047 56.570938 4947.299316 57.070362 10788.135742 61.394543 6939.129395 62.279755 5362.680176 62.489574 5276.632324 62.854275 4807.524414 67.054466 85322.75 69.03389 10452.107422 69.070244 42365.738281 70.065598 6712.628418 71.049522 11079.897461 73.028679 35618.089844 73.065094 7274.08252 79.054245 104277.914062 80.054253 12894.267578 80.900681 6768.966797 81.069954 305897.75 83.049271 31218.398438 83.085609 83153.90625 84.044418 900219.6875 85.028587 31636.34375 85.047775 9930.59668 85.064827 247232.21875 87.044167 33287.601562 89.059616 121153.40625 90.356453 6267.119629 91.054047 78369.5625 93.069855 224057.390625 95.04924 11854.693359 95.085487 328613.0625 97.064812 28887.650391 97.100914 45838.277344 99.043785 9380.250977 99.080193 28456.146484 102.054871 1019325.75 105.062759 11260.790039 105.069778 269952.65625 107.085403 366016.78125 109.064804 28068.626953 109.101089 253895.265625 109.108292 11812.550781 111.080254 48266.425781 115.054085 8466.086914 117.069725 97977.664062 119.085472 295903.46875 121.101082 214891.546875 121.109108 11381.115234 123.080322 121946.21875 123.11657 128653.414062 125.096123 122961.132812 129.069962 40474.550781 130.04982 2327645.75 131.034134 11150.022461 131.052917 42168.824219 131.085434 206971.859375 133.085861 64332.714844 133.10112 250780.71875 135.080643 27988.345703 135.116653 178780.84375 137.095825 65844.8125 141.069626 7714.391602 143.08551 168630.34375 145.101166 331490.4375 147.08046 9798.375977 147.116699 286515.40625 148.060333 4952290.0 149.064133 53301.238281 149.096039 91242.601562 149.132065 54164.222656 151.111755 39747.238281 155.085709 81444.835938 157.101089 277709.34375 158.104584 8377.167969 158.625122 6310.383301 159.116745 458867.90625 160.120239 9200.688477 161.095947 27354.152344 161.13237 220276.25 163.111511 60085.507812 163.148209 36335.433594 165.127533 32219.21875 167.085587 11396.657227 169.101135 161825.59375 170.109146 10476.611328 171.116638 262095.390625 172.120544 8259.704102 173.096359 28320.152344 173.132431 186162.34375 175.111938 113003.242188 175.148087 120558.265625 177.112411 21584.640625 177.127502 65238.757812 181.100449 73525.03125 183.116653 197871.328125 184.06015 15534.655273 184.096817 84797.546875 185.096237 35901.101562 185.132339 295230.84375 186.076019 95853.0625 187.111862 92663.304688 187.147781 144736.421875 188.15123 7386.13623 189.127319 92335.523438 189.163254 72328.382812 191.142853 39388.488281 195.116791 93472.195312 196.124405 10654.107422 197.132324 175590.921875 199.111435 14700.007812 199.147964 520087.125 200.151428 11637.279297 201.126801 32050.111328 201.163589 184808.125 203.142944 82757.453125 203.179398 9443.974609 205.159332 9284.814453 207.117828 13116.332031 209.13237 1550364.0 210.135193 65372.480469 211.147964 406843.28125 212.091705 35463.65625 212.151474 14382.702148 213.127579 45833.761719 213.163574 757887.8125 214.167908 38283.3125 215.14505 51641.832031 215.179474 144256.421875 217.159348 38308.796875 221.133835 26281.044922 223.147934 316535.40625 224.127991 8943.203125 224.151459 7730.742676 225.163574 386750.1875 226.168137 11266.500977 227.143219 1025377.9375 227.178543 525744.8125 228.14682 47099.855469 228.182602 15382.861328 229.158524 244821.296875 229.193954 7766.658203 230.102142 676314.4375 230.162689 12437.333008 231.106277 10407.618164 231.173889 88310.835938 235.148087 55525.035156 237.163345 273816.625 238.166962 7678.594727 239.143372 8292.951172 239.179398 170820.90625 241.158478 178760.953125 241.194809 267826.625 243.174026 154310.875 244.118011 8287.998047 245.154083 9485.069336 245.189529 47805.261719 249.163361 87893.351562 251.179642 91789.507812 252.122452 8678.767578 253.157501 24345.482422 253.19516 101279.640625 254.201157 8435.162109 255.173889 223292.0625 255.209686 25418.876953 256.11734 32147.824219 257.189209 15365.491211 258.132294 13076.591797 263.179016 163551.65625 265.193207 70873.34375 266.197784 8813.504883 267.174225 34469.683594 267.210999 28688.304688 269.189636 52200.203125 270.133453 75532.5 277.194519 123913.828125 279.209137 52747.347656 281.189697 89047.8125 281.225739 33861.335938 282.132538 25705.462891 283.205139 42479.8125 283.237671 6705.847656 284.148407 32767.341797 291.210541 34370.339844 293.225342 223684.84375 294.229645 9642.632812 295.205139 269908.15625 295.241425 204805.5 296.148132 41418.617188 304.216736 12551.292969 309.220337 57816.65625 309.257111 154585.46875 310.165588 10747.953125 311.236237 14060.287109 319.241608 1895568.5 320.24527 96385.09375 322.165283 14517.583008 324.179382 10930.624023 335.237274 15616.506836 336.179535 12940.655273 337.252075 3356380.0 338.255554 228872.9375 350.193634 6808.553223 355.263 117714.351562 356.26767 8597.71875 364.213348 10606.994141 373.274017 7093.102051 376.211639 27094.162109 388.213409 11009.90625 390.227386 39593.3125 430.264404 8867.897461 431.859955 7442.393555 438.300507 33793.21875 447.345184 66338.671875 466.295288 118121.21875 484.30545 3312752.25 485.30899 228600.234375 502.232178 84392.5 502.314728 480999.0625 503.244232 9629.056641 503.320282 49328.691406 520.241394 82044.257812 520.326782 76434.757812 538.250305 437788.875 539.254333 45839.996094 END IONS BEGIN IONS TITLE=CCMSLIB00013579075 PEPMASS=538.28 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579075 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579075 SCANS=54 55.054592 3691.208496 56.049965 8937.979492 58.041809 3318.677246 59.047134 1515.592407 59.049595 14279.634766 59.072559 1513.481934 67.054581 13677.764648 69.033867 4600.611816 69.07003 9720.19043 70.065392 43153.515625 71.0494 18979.328125 72.081055 25302.384766 73.028572 27922.351562 73.065048 4123.081055 76.046371 1667.708862 79.054329 11317.611328 80.054451 16713.035156 81.033417 2321.480469 81.070007 36136.613281 82.065216 3722.694336 82.073814 1619.073853 83.085632 3642.515625 84.044373 4349.489746 84.080841 559228.8125 85.028473 10332.375 85.064766 18367.396484 85.084198 36216.800781 86.096451 100498.03125 87.044067 84133.515625 87.047989 1832.113403 87.099724 2053.390869 88.039276 2127.908447 89.059685 159051.546875 89.106956 2158.012451 90.063072 8364.543945 91.054253 9007.310547 92.962852 2080.438965 93.06974 25693.75 95.04911 7691.627441 95.085426 27704.259766 96.080864 3074.032715 97.064262 2067.553955 98.060074 2458.142334 98.096397 24750.298828 99.043762 1957.513428 99.08065 2438.702393 100.075584 4028.732422 101.059891 2471.036133 101.10733 16009.953125 102.06765 11297.90625 103.038918 2952.268555 103.075279 9049.191406 103.123009 3883.04248 104.052727 10672.055664 105.069839 20977.835938 107.070351 2438.993896 107.085503 42787.214844 108.089088 2192.261963 109.064583 1985.591553 109.101082 19558.382812 110.071518 2609.99585 111.079796 6373.765137 111.1166 1775.704468 112.07563 2970.497803 113.059708 3667.132324 116.070564 110484.789062 117.069618 4049.035645 117.090729 2640.385742 119.085449 25894.869141 120.08075 83289.828125 120.08857 4329.630371 121.06469 8906.068359 121.083778 1934.331543 121.101173 26623.611328 122.104164 2569.550781 123.080566 14638.249023 123.1166 4054.761719 124.081482 2578.292725 125.09613 12257.387695 127.038094 3184.595459 128.070526 70303.671875 128.106873 25300.132812 129.102142 386891.09375 130.050232 3962.304688 130.086197 336635.9375 130.105881 28927.546875 131.070587 13580.170898 131.08873 22098.529297 132.080276 2690.857422 132.089401 2758.905273 132.101166 2306.808594 133.085861 74971.445312 133.100769 31536.494141 134.10498 2793.606201 135.079956 1974.992798 135.116867 18038.966797 136.075363 6786.812988 137.096283 9112.711914 138.090652 2909.2146 139.075729 1807.582642 141.091721 2293.920166 143.085495 16517.699219 143.106796 2462.280029 144.080276 8681.813477 144.101761 1809.207642 145.101105 31545.527344 146.063492 17973.921875 146.10463 3196.487549 147.11264 282174.90625 148.003784 173405.9375 148.060211 8686.494141 148.11647 23385.734375 149.096085 11178.055664 149.132446 8936.125977 151.111496 3486.477539 155.085068 7437.116699 155.097946 2485.346436 156.077972 3160.445068 157.101334 20275.673828 158.105377 2442.141357 159.104034 2699.655518 159.116852 31863.142578 160.120361 3164.602783 161.095825 3095.733154 161.132324 28023.070312 162.077469 2802.516846 162.091202 74380.445312 162.135986 2451.807129 163.027695 3228.064941 163.111588 10956.849609 163.147156 3174.237305 164.070038 2488.019043 164.106644 7914.804688 165.091339 3805.625 165.126892 2812.993652 166.088181 3370.842529 169.100815 15847.833984 170.059738 1944.586914 171.116577 21311.339844 173.094955 2982.936768 173.13266 21188.480469 174.072189 2926.752686 175.097275 3697.285645 175.110779 17713.921875 175.148132 10233.730469 177.11203 24031.664062 177.127075 6177.937988 180.101196 4176.79541 181.100739 3681.135742 183.116348 11803.430664 185.132141 21072.794922 187.111862 16611.693359 187.147629 14099.249023 188.114716 3470.114502 189.043365 2132.183838 189.07637 2354.947266 189.127441 17709.923828 189.1633 8434.566406 191.142853 4028.411377 194.11795 4379.957031 195.099777 2110.771729 195.116974 9394.900391 196.085587 7329.593262 197.132172 10668.488281 198.1129 2179.70166 198.138306 2469.196533 199.109573 1969.43042 199.128326 2681.301758 199.147781 34605.53125 200.151367 8806.791992 201.126938 3029.089111 201.163467 12199.194336 202.167831 2245.506348 203.106277 2536.087158 203.143158 7362.074219 207.053909 9507.929688 207.117142 2390.809082 209.132339 64337.199219 210.136078 12116.194336 211.089996 3015.820557 211.147171 34983.054688 212.128128 20666.222656 212.148926 5776.112793 212.200668 4553.41748 213.123169 14307.338867 213.163696 44499.5625 214.126266 7550.708496 214.166901 8713.739258 215.141541 10081.650391 215.179535 11266.264648 217.136566 11158.895508 217.156479 3202.008057 218.097824 3041.393311 223.148102 27868.810547 224.151505 9128.331055 225.164062 21275.771484 226.16629 4224.739746 227.14328 54621.246094 227.178375 22177.955078 228.10199 2004.359375 228.14653 12640.829102 228.182404 3942.777344 229.155457 29175.042969 229.227493 28579.519531 230.138641 6237.426758 230.159546 2589.194336 233.069122 17409.642578 233.16568 20375.195312 235.148178 3062.29834 237.16391 22854.390625 238.142807 2099.71167 239.179047 12462.763672 240.111755 2488.94751 241.158508 15924.87207 241.195206 10425.586914 243.175018 14327.723633 245.132202 3466.674316 245.18718 4021.923584 246.111938 8010.497559 249.163162 7736.021973 251.080673 3915.609619 251.178787 4250.966309 255.115891 4354.009766 255.174072 12886.702148 256.177765 2736.674805 259.146576 13032.489258 259.601807 1916.054321 261.159424 8788.449219 263.179413 13974.329102 264.121521 19447.347656 264.180634 2323.686768 265.191528 2708.823486 269.129608 6263.125 269.188904 2877.465088 270.187592 2067.955566 275.174957 71503.414062 277.095306 12563.189453 277.194519 9068.889648 281.188416 3389.032959 282.132721 7052.033203 282.190704 2085.9729 285.157471 3027.625 287.141693 3639.670166 293.225281 9872.232422 294.229187 2819.616699 295.204071 28865.476562 295.241577 11581.353516 296.207123 3039.971436 303.169342 37162.515625 309.219879 3725.124023 309.257599 6767.383301 310.222839 2083.58252 311.174561 14216.071289 319.241669 85002.445312 320.245239 27613.052734 321.122345 7236.993164 335.633606 2703.78418 337.252197 136839.0625 338.255035 43313.742188 339.17099 8054.510254 341.183807 2239.660889 343.169556 3888.994629 355.262665 7807.124023 356.268555 3092.426514 359.195557 14343.084961 359.2341 6487.801758 376.22467 2479.094971 387.190155 2307.619141 392.158478 3270.724609 395.256317 3990.223877 413.266907 27616.84375 418.233612 7765.787598 420.326843 4295.405762 447.346802 12821.864258 454.235138 3521.027588 465.346863 10646.745117 466.34082 2710.418945 483.357758 126799.328125 484.249664 30098.837891 484.360504 72542.070312 485.249084 2656.853516 501.368164 111110.476562 502.262238 16165.192383 502.37146 60785.507812 503.261749 2806.932861 506.265808 47109.972656 506.767548 28968.638672 507.268372 9600.057617 519.379028 90877.75 520.26825 10075.500977 520.382935 50979.011719 537.252991 8169.975098 537.389832 344024.9375 538.303711 23705.431641 538.3927 172710.46875 538.790527 3813.904297 END IONS BEGIN IONS TITLE=CCMSLIB00013579076 PEPMASS=538.281 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579076 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579076 SCANS=55 56.050056 15532.87207 69.553223 1258.029663 70.065575 1831.38501 70.48999 1323.224731 72.081032 8297.602539 74.023949 36836.441406 74.060211 1348.850708 75.026535 25747.535156 75.33197 1513.06665 81.070007 3136.893066 83.060402 2123.248535 84.044571 6873.485352 84.080696 2647.762451 85.065163 1591.83728 86.096474 6175.801758 93.070015 2561.578125 95.085503 3641.533203 102.055008 7695.938477 105.070045 3159.01001 107.085419 6467.725586 109.101257 1795.893066 110.071251 2556.190918 119.085625 2309.954834 120.080788 7392.761719 121.101349 5913.410156 123.080521 1934.637451 125.096329 2197.642334 129.065781 12535.743164 129.102249 6017.222168 130.049896 12381.089844 130.978226 2205.219971 131.085632 2791.409424 133.101532 2922.992432 135.116776 2072.684814 145.100815 2369.410156 147.076675 18474.410156 147.117188 2147.112061 148.003952 270206.21875 149.026978 21706.425781 156.065659 9374.806641 157.101166 6034.483887 158.080582 2329.37207 159.116913 7752.672852 161.132782 2329.65625 166.053375 148389.5625 167.056274 2004.502563 171.117111 2413.097168 173.132568 1723.300537 175.111969 2420.937744 181.101791 1395.494507 184.09668 2531.316162 185.132278 2582.103027 188.385361 1569.703857 189.127441 1789.781006 197.131882 2279.839844 199.148285 6868.256348 209.132446 11020.772461 211.148178 6687.651855 213.127182 1700.89856 213.164383 9348.845703 223.14888 6533.337891 225.164185 7095.352539 225.960938 1510.785156 227.14325 10817.768555 227.179169 6343.581543 229.159241 6217.401367 237.163712 7068.414551 239.179077 1684.373169 243.174286 2674.297363 249.160156 1540.904907 253.196899 1679.654419 255.173386 7859.10498 263.179535 2091.417236 269.045715 1532.706177 281.191559 3300.259521 284.256195 1443.702881 293.226044 3035.012451 295.205109 12274.493164 295.240021 3288.153076 309.257416 2406.578369 319.241821 36037.707031 320.245148 6668.695801 335.233734 1777.94165 337.252502 73976.929688 338.255585 9407.327148 355.265381 2222.998535 359.23587 12072.033203 377.246277 7116.775879 395.255768 42494.757812 405.123016 1577.154785 413.266418 40150.003906 414.267242 2623.59375 438.301056 28867.787109 456.313477 2266.103516 483.323944 6760.151367 484.247284 34819.785156 484.313141 1577.227295 485.247375 1794.083252 499.378265 1659.178345 501.327484 2028.366943 502.243256 21232.640625 502.306366 11087.694336 503.266144 1628.136597 520.242798 20313.6875 537.234253 5200.280762 537.304993 5911.32373 538.245728 37171.003906 556.260925 8942.825195 END IONS BEGIN IONS TITLE=CCMSLIB00013579077 PEPMASS=538.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 129.0408; buddy atomic difference: 7C, 3H, 3N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579077 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579077 SCANS=56 54.064259 1034.907593 55.055099 5258.056152 55.575588 1031.345337 57.034283 1244.47229 67.055115 2311.025879 69.07074 8660.202148 70.066048 13305.801758 71.049767 2162.156494 71.069191 1266.588379 72.081161 9261.683594 76.039421 1265.854736 79.055031 2414.871826 81.070038 13661.166992 83.049667 2282.518311 83.08654 5253.573242 84.045372 9144.245117 84.080856 43212.605469 85.065338 2421.838135 85.884552 1115.426025 86.091568 4289.519043 86.096497 92400.085938 87.100296 3653.271973 91.054916 2081.855713 93.070824 8641.787109 93.87571 1162.611694 95.049911 2934.561035 95.085609 11524.612305 96.089752 1609.024536 97.065498 2231.901123 97.101685 3543.633057 99.045113 1442.356201 99.081337 1699.175293 101.071747 1858.044922 102.049713 1558.768921 102.056107 8234.759766 105.071297 5576.179688 106.065895 1331.43103 107.050346 2306.601074 107.08567 14518.083984 108.012383 2776.948486 109.065536 2660.70459 109.095551 2134.398926 109.101311 11747.391602 110.105537 1679.355591 114.055824 2784.889893 116.071678 2419.163086 119.087173 9019.746094 120.082375 46856.503906 121.065956 4166.65625 121.084724 1467.139404 121.101295 11771.632812 123.0457 6501.575195 123.081642 5350.470215 123.118248 2383.738037 125.097626 5399.081055 126.022118 38188.125 127.113525 2213.721436 128.072342 5498.399414 129.067093 2696.487061 129.102402 32398.365234 130.050125 13679.193359 130.086411 28139.097656 130.107391 3110.928711 131.087952 7896.173828 132.066864 2497.750244 132.103333 4341.989746 133.103134 14841.175781 135.109146 1367.146973 135.118423 8852.914062 136.077454 4964.560547 136.122055 1531.05249 137.06102 2467.60791 137.0979 2865.844238 141.093094 1627.90332 143.086472 3869.472168 143.108444 1584.215698 145.103226 8668.916992 147.079849 2524.325439 147.116333 25067.439453 147.993408 2588.980713 148.003952 45736.179688 148.0625 13450.958008 148.119247 1537.105225 149.061325 4571.725098 149.09787 3149.58252 149.134186 2079.913818 150.001236 1276.944824 151.076782 1986.118774 151.113129 2363.962158 153.092255 1983.997314 155.074768 1491.194336 155.087784 5577.88623 157.103027 7852.624023 159.118988 17740.191406 160.121262 3865.710938 161.097519 1984.679199 161.134705 10321.147461 163.1138 4996.488281 165.092697 1595.049683 166.087875 2413.77832 167.072449 7653.618652 169.103607 5988.393066 171.117203 8860.071289 173.098221 2184.745117 173.134674 8329.435547 175.113998 2288.45874 175.149933 2539.239258 177.128983 1851.727173 178.05603 13370.136719 180.104721 13772.869141 181.104797 1807.972656 183.119949 8932.201172 185.135651 7339.774414 187.113113 2434.445068 187.151352 5440.506836 188.153091 1358.549072 189.129654 2043.343384 191.144897 2466.0625 195.119354 1794.821777 197.135468 5412.40332 199.113632 2473.358154 199.134567 1633.611328 199.148529 8883.915039 199.184021 6896.449707 201.130249 1614.259888 203.145523 1456.730103 204.071243 1486.501831 207.121902 1422.195801 208.066391 1691.515259 209.132629 14440.767578 210.143402 7034.652832 211.151611 12152.084961 212.154785 1861.478149 213.130341 2256.914062 213.167664 7152.007324 215.143982 1826.805908 215.18187 1519.341553 223.151596 7785.084473 225.16684 3034.198242 227.146744 6656.661621 227.181473 6217.928223 229.161575 2826.001953 233.165009 23719.849609 234.171707 2275.963623 236.061066 1459.067261 237.166138 2171.597168 239.182434 2695.279297 241.161438 1494.558472 241.198761 2445.437012 243.177689 5710.964355 244.103241 2642.0354 249.168427 2229.87207 250.113571 2263.793457 255.214722 1423.973267 261.159576 20935.107422 263.183472 1876.384155 267.175873 1606.255493 279.169617 13594.435547 280.102661 2063.013184 309.227936 1721.95813 313.156952 3447.813232 319.241302 9779.083008 320.249786 2228.857666 335.24472 1646.049194 337.251404 15359.451172 338.255951 9440.145508 342.146545 1668.793457 355.270203 5049.188477 356.269531 1715.397705 377.291138 2486.929443 395.302521 2226.260254 399.65152 1420.209839 447.353607 5495.692871 483.367432 8489.537109 484.310913 2561.19873 484.369965 2968.118896 501.370392 13169.358398 502.319794 11485.672852 502.371735 11113.600586 503.322327 2453.375244 519.381165 12732.376953 520.311646 67010.3125 521.315125 25925.347656 522.322021 2985.163086 532.441101 2643.557617 537.390686 42628.105469 538.330078 90680.242188 538.402466 35896.078125 539.332764 40341.851562 539.406738 9773.97168 540.323792 10767.139648 END IONS BEGIN IONS TITLE=CCMSLIB00013579078 PEPMASS=538.337 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 129.0419; sirius atomic difference: 5C, 7H, 1N, 3O; buddy atomic difference: 5C, 7H, 1N, 3O; spectral library match to CCMSLIB00006583828, Glu-CA; putative explanation: glutamate) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579078 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579078 SCANS=57 51.021328 3113.261475 51.424767 3161.164307 55.054817 20950.679688 56.049976 3949.271973 56.421547 3539.377197 58.041767 7010.849609 59.049332 3139.918945 67.015877 3677.243652 67.054596 31263.140625 69.070213 15420.703125 73.028877 39111.777344 79.054237 34230.796875 80.054359 6018.898438 80.636688 3419.836182 81.070084 106775.0625 83.049301 8021.377441 83.085701 19522.826172 84.04451 253478.484375 84.049614 8253.446289 84.080933 7482.962402 85.028419 9382.035156 85.04744 6037.524902 85.06488 81577.773438 86.096626 7237.770996 87.044106 42270.972656 88.740433 3599.101562 89.054672 6053.462402 89.059753 104606.148438 91.054138 29356.138672 93.069893 66453.25 95.049423 8241.592773 95.085457 104941.585938 97.064674 4309.289551 97.101273 8351.099609 99.080528 7294.660156 102.05497 260509.84375 102.067535 23953.234375 103.039017 3972.3396 105.069839 84570.59375 106.072945 4471.926758 107.085457 124093.867188 109.064827 5745.834473 109.10112 74685.445312 111.080338 15417.178711 117.069923 23124.384766 119.085617 85181.890625 121.101135 83294.984375 122.027206 9247.308594 123.080551 50534.703125 123.116615 48316.515625 124.080345 5800.508789 125.096085 34156.210938 126.021873 15556.314453 129.069595 5515.04541 130.049896 657729.5 131.033752 6243.910156 131.053558 9825.368164 131.070328 4165.371094 131.08548 76772.5 133.085861 40846.90625 133.101089 87227.304688 135.080841 6626.743164 135.116623 75599.523438 137.096207 19511.757812 137.132767 4515.523438 139.111877 4329.947754 141.069992 4592.31543 143.085571 45092.671875 145.101227 87639.625 147.079636 4675.15332 147.116852 101246.132812 148.060425 1431681.875 149.063919 30534.882812 149.095917 32829.121094 149.132355 25303.636719 151.111847 17614.685547 155.085632 22843.248047 157.101212 78325.640625 159.092773 4357.24707 159.117004 139751.609375 160.119705 4350.657715 161.09639 7643.64209 161.132736 67292.242188 163.09671 3958.899658 163.111526 18886.455078 163.148026 16834.160156 165.090805 37037.222656 165.12767 5080.865234 169.101089 41596.257812 171.11673 84530.5 173.097076 5561.72998 173.132416 58797.316406 175.112091 23339.648438 175.147614 34849.265625 177.112061 19441.308594 177.128098 20938.884766 181.101593 17346.375 183.116638 51103.292969 184.096756 16553.048828 185.0961 16624.441406 185.132599 72313.148438 186.07634 27810.412109 187.111633 38042.46875 187.148102 39567.167969 188.151321 5207.583496 189.127136 25927.076172 189.163498 17988.441406 191.143387 9860.582031 195.11615 26826.867188 197.060638 4128.089844 197.132645 47489.15625 199.147888 159590.953125 200.151703 6332.781738 201.128021 7014.727051 201.163879 50193.496094 203.142975 21009.005859 205.157242 4949.770996 206.317001 4060.617432 209.132523 442474.6875 210.136414 27431.759766 211.148254 119637.335938 212.091248 5965.481445 212.150772 6157.577637 213.127228 17192.558594 213.163681 224055.6875 213.184204 7159.045898 214.16716 15839.115234 215.143326 24330.929688 215.179031 46886.546875 216.183762 4404.583008 217.159607 6196.186523 221.133774 5486.407715 223.1483 86725.664062 225.163574 111285.617188 226.166428 4757.21582 227.143402 298736.46875 227.178467 139504.578125 228.145065 14321.785156 228.183075 7886.835938 229.158783 68308.960938 230.102325 209316.140625 231.104813 6380.657227 231.17485 19090.208984 235.148514 18410.195312 237.163483 81880.375 239.179123 44167.085938 241.158981 58429.21875 241.194275 71127.875 242.199738 5077.858398 243.174393 49817.210938 245.048599 26270.498047 245.190445 19784.933594 249.163437 37795.601562 251.179443 30404.796875 253.195084 31997.482422 255.173828 60393.207031 256.118164 6448.621582 257.189575 8116.796387 263.179199 47745.996094 265.195557 19917.146484 267.17514 9425.616211 267.20874 5366.642578 269.191437 6656.109863 270.132507 22695.660156 277.194611 36035.65625 279.210388 23074.679688 281.18985 31446.121094 281.222076 7639.672852 282.133606 7390.473145 284.149231 5599.0 291.211395 7977.651367 293.225555 55346.558594 295.20517 82017.007812 295.241272 63410.253906 296.150116 4932.397461 296.24411 5228.819336 309.220947 14994.655273 309.257202 49819.652344 319.241821 572909.6875 320.245544 52548.570312 322.16449 8155.693848 337.252319 995862.125 338.256104 98067.007812 345.258606 7303.557617 355.262939 44323.289062 363.267609 5860.56543 376.210144 6982.924805 430.259735 5725.416016 438.301758 8686.59375 439.317749 7042.421387 447.346497 19016.783203 448.349976 8296.866211 458.346558 6220.447266 466.294525 30221.136719 484.305786 1057924.375 485.309021 134232.171875 493.28598 8446.549805 502.316376 160739.1875 503.316467 19373.167969 520.323792 36015.867188 END IONS BEGIN IONS TITLE=CCMSLIB00013579079 PEPMASS=538.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 129.0427; sirius atomic difference: 5C, 7H, 1N, 3O; buddy atomic difference: 5C, 7H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579079 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579079 SCANS=58 50.73262 1174.71167 52.082722 1286.342407 54.510353 1143.76355 55.054722 10361.792969 55.704266 1559.575684 56.43454 1337.012817 57.033894 2662.384521 57.070328 3750.125488 59.049652 1692.732788 60.081139 2745.794922 62.824829 1775.228271 63.966473 1278.151611 67.054558 17565.476562 69.033852 2946.806641 69.070122 15905.50293 70.065437 3383.983643 71.04937 8008.006836 72.158615 1290.781494 73.028687 11794.230469 73.065094 3339.747314 76.021591 2348.488037 79.054672 12735.563477 79.513535 1396.767334 80.054527 2559.765869 81.070007 53689.347656 82.073105 1681.191895 83.049095 8907.930664 83.085434 12174.334961 84.044434 9572.692383 84.080864 3593.870117 85.028519 23883.503906 85.064682 8003.575195 86.060188 2953.048584 86.096443 13950.923828 87.044174 29848.304688 88.039459 2377.689941 88.048241 1597.535767 89.054756 2693.497803 89.059753 50508.175781 90.06279 1545.512817 91.054237 16498.789062 93.069893 38846.675781 94.072975 2139.910889 94.817924 1550.396851 95.049126 7671.789062 95.079758 3003.961426 95.085541 68198.96875 96.088928 3823.206787 97.06472 6867.387207 97.101105 9972.788086 98.059776 2108.00293 99.080482 15082.743164 101.059685 2598.955322 101.096741 1868.098145 102.054771 9466.665039 102.067604 2262.95459 103.039162 2534.066895 105.000633 1568.745239 105.069923 28815.060547 106.073517 1737.795166 107.049561 1604.249756 107.085533 51144.375 108.088791 2858.871094 109.064682 8104.844238 109.101196 57022.386719 110.104561 2796.357666 111.080421 15573.608398 112.075584 1652.624634 113.059853 2569.896973 113.096107 3651.97583 115.075714 3268.191895 117.069954 7439.104004 119.085655 38338.523438 121.064468 3286.241943 121.092499 1595.514404 121.101227 44579.773438 122.027031 50992.34375 122.104576 2482.001465 123.080208 10983.662109 123.116875 18228.503906 125.096161 14039.513672 126.021965 18026.957031 127.075233 2932.570068 127.111969 6407.13623 130.049744 21261.789062 131.07048 1975.141724 131.085617 21564.429688 132.101807 3074.073975 133.08606 20935.980469 133.10112 32172.685547 134.10498 1920.288208 135.080307 11908.416992 135.116776 32066.154297 136.075729 11917.392578 137.096039 33379.621094 137.132217 4041.786377 138.099243 2576.227539 139.111115 6176.589355 141.09108 2078.575439 143.085312 11071.180664 143.106506 3050.823975 145.101242 25924.023438 146.093582 2002.904175 147.079117 2221.555908 147.116974 40059.40625 148.060349 56965.808594 149.096252 41908.585938 149.132614 28704.212891 150.099854 3895.230225 151.075104 2542.487305 151.111832 8284.4375 151.148148 2604.995361 153.090134 1962.041992 155.084854 8387.713867 157.101379 22046.714844 158.081223 7954.438965 158.103699 1908.206787 159.080429 2275.183838 159.116776 41172.363281 160.120193 2975.552979 161.09584 2138.365234 161.13266 28799.289062 162.135818 2348.209961 163.112 9281.804688 163.147659 14201.953125 165.054657 8820.882812 165.091064 248891.03125 166.054062 2065.721436 166.094421 35823.480469 169.100998 7506.288086 169.122528 2482.501709 171.117218 14182.348633 173.132492 23299.167969 174.134827 2857.71167 175.112045 8092.443359 175.148132 21586.205078 177.091293 2323.970459 177.112213 6106.640137 177.127747 8655.705078 177.164062 2591.22998 179.069672 1868.593506 179.106125 2987.768311 179.14296 2017.154175 181.086166 2946.820557 181.101456 2537.352783 181.12204 2447.091309 182.081253 21098.039062 183.116852 7778.562012 184.097 2285.141602 185.132095 20143.125 187.111206 6912.126953 187.148117 20434.429688 188.15062 2028.117065 189.127289 10535.556641 189.164017 7543.924316 191.107117 2685.915039 191.143066 6871.42041 191.179825 3427.748291 193.122421 2985.755859 193.158768 3695.26001 195.117508 5606.905762 197.132782 10143.098633 199.148041 20505.560547 200.151276 3425.539795 201.127197 3934.557373 201.163834 19320.220703 203.106476 7042.431641 203.143356 3837.246826 203.179489 3022.627686 205.122421 26698.857422 205.158615 2892.006836 206.125336 7246.853516 209.132706 24377.828125 209.151733 3346.172607 210.137085 2207.996582 211.148453 11820.939453 213.126724 1862.615112 213.163559 22430.912109 214.16481 2126.925537 215.180252 12500.614258 217.159897 2358.77002 217.195251 2579.929932 219.139496 2233.865479 223.148209 12185.014648 225.16452 11817.65332 227.142914 10407.663086 227.179276 17686.972656 228.14444 2457.637939 229.11969 1893.776367 229.158066 7397.920898 229.195343 2323.209961 230.102158 8001.720215 231.139023 2156.307617 231.174347 3589.876221 235.148026 2919.276855 235.169891 2816.600342 237.163742 7093.756348 239.179276 9496.070312 241.158539 2509.604736 241.197418 4309.522461 243.174057 3360.280029 245.047775 138485.078125 245.189377 3136.115723 246.051025 26663.175781 250.110718 2399.144531 251.180084 3967.850098 253.195358 11978.56543 255.116013 2212.611084 255.173203 3689.805664 255.209534 3010.781982 257.18927 2070.743652 257.226349 3274.679932 267.11792 2004.116699 271.205353 2134.28833 275.237061 9370.910156 276.241516 2564.999023 279.208008 1799.54895 281.187073 2539.879883 281.225342 2682.147705 285.078918 16135.630859 286.082886 3488.851074 287.204346 1929.647095 287.235687 8193.530273 288.236847 1870.614014 291.2099 3139.489258 293.225769 10239.241211 294.225769 2356.428711 295.2052 2852.73999 295.239044 2586.267822 299.140747 2124.741943 305.249237 2814.26001 311.235443 3030.269287 319.241638 20957.03125 321.254608 2158.434082 337.252258 45366.539062 338.254669 3958.903809 339.267548 6639.174316 345.257477 24788.064453 353.251495 2704.034912 355.261475 3361.348877 356.190277 2748.208496 363.269196 22401.029297 376.414032 1829.310791 377.283112 3824.339355 381.276123 2646.166504 393.210938 2668.641602 394.21701 3216.228027 394.272186 2126.625732 395.246033 2620.486572 395.294037 3590.590088 412.28418 1966.103027 417.258301 11965.93457 422.314056 2744.342529 423.325775 3156.681885 439.319214 27851.001953 440.320221 20464.328125 441.29129 2563.702637 441.385925 2821.977295 447.34729 13559.335938 448.352631 2079.151611 457.330231 5583.688965 458.343475 14075.612305 459.302246 2643.584473 484.304504 50048.824219 485.307404 7236.501465 502.302185 20922.576172 520.298035 15858.944336 520.368835 6998.328125 521.301819 2078.947998 537.331726 3901.080566 538.318909 12464.307617 END IONS BEGIN IONS TITLE=CCMSLIB00013579080 PEPMASS=538.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 129.0579; sirius atomic difference: 9C, 7H, 1N; buddy atomic difference: 9C, 7H, 1N; spectral library match to CCMSLIB00006583960, Phe-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579080 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579080 SCANS=59 51.331345 1079.483765 59.806366 1451.582764 67.054871 1388.518311 67.558899 1262.410645 75.564987 1262.057983 81.070213 3077.943115 83.085785 1783.991211 85.065025 3002.199707 93.069824 2113.743164 95.085487 5660.116211 105.070107 3288.819336 107.085892 6691.003418 108.363266 1222.678711 109.101685 2117.928711 119.085724 5739.422852 120.080956 88664.640625 120.28595 1480.752197 121.084381 2464.417725 121.101387 2800.047363 123.080811 2645.525391 125.09687 1895.432861 131.085815 2853.988281 132.701828 1343.669312 133.101746 2816.334717 135.117218 2510.169189 143.086273 2264.484619 145.101532 6582.638672 147.117249 1962.478516 148.004013 57957.351562 149.060257 2144.924072 149.132935 1716.081177 157.101456 5992.848145 159.116898 9851.289062 166.086533 120431.4375 167.089752 8198.678711 169.100861 2609.637451 171.117004 5864.310059 183.117142 5726.550781 185.132996 8047.564941 187.148956 2041.906494 195.116837 2183.591309 197.132401 2225.707764 199.147781 12490.039062 201.164734 5416.897461 202.122833 2998.412109 209.133148 22218.974609 210.135437 2260.027832 211.148483 7317.642578 213.1633 11783.774414 214.438324 1397.046753 223.149124 6245.366211 225.165085 6418.602539 227.143646 20328.867188 227.177933 10142.276367 229.159912 1912.252808 231.175293 1616.057251 237.16452 3448.450928 239.179596 2298.75293 241.159286 1838.51062 241.195633 3259.734131 248.127869 12648.979492 249.163773 1752.342285 255.175201 5789.155762 277.194916 2345.010498 293.227173 6495.791016 295.205933 5718.622559 295.243927 2596.296143 319.24231 35414.160156 320.245544 2126.081299 337.25296 69021.429688 338.255859 7098.526367 355.26355 3026.07251 395.255554 7070.379395 413.266418 8996.404297 447.35202 1564.656738 456.324707 1592.385986 484.250702 8885.162109 499.741577 1577.792603 502.258759 10581.924805 502.332672 38691.027344 503.338287 6817.331055 520.268738 2236.569824 520.341675 6425.216797 538.253723 15278.765625 539.248474 2113.963135 556.264587 1815.009033 END IONS BEGIN IONS TITLE=CCMSLIB00013579081 PEPMASS=540.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Trihydroxylated bile acid - Cholylmethionine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579081 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579081 SCANS=60 76.521896 3324.626953 79.054451 7379.78125 81.070251 18218.958984 85.06488 14722.266602 85.715424 2741.453613 91.054245 4985.496094 93.07003 13874.075195 95.08564 31024.328125 97.10125 4975.688477 99.345863 3237.12915 102.055069 13482.865234 104.05291 262623.28125 105.069908 18093.238281 107.085464 17575.8125 108.846405 3370.658691 109.101265 14186.737305 109.179192 3004.299072 109.56218 2837.553467 111.08065 6295.4375 119.085648 18636.775391 121.101204 21195.878906 123.080566 18005.755859 123.116959 10402.727539 125.096298 15368.481445 131.085663 20286.910156 133.031876 205049.28125 133.101257 15979.946289 135.116974 17476.648438 137.095932 9680.268555 140.902222 3546.375244 143.085571 9333.492188 145.101196 29532.140625 147.116837 35165.113281 149.095703 4973.458496 149.132828 16104.959961 149.381805 3308.009277 150.058456 776082.4375 151.111313 7417.166504 155.085449 8787.558594 156.065155 5410.233398 157.101379 20378.199219 159.117004 63717.050781 161.132751 47507.804688 163.111786 16714.582031 163.147934 5910.330566 165.127487 5116.953613 166.75798 3602.898438 169.10112 7786.824707 169.48642 4014.674805 171.116516 9789.460938 173.132492 41490.753906 175.111801 20592.632812 175.148148 21176.199219 177.127594 17481.621094 181.101517 5631.120605 183.116989 9572.818359 185.132919 22009.28125 187.112244 5401.016113 187.147995 19549.261719 189.127426 10796.897461 191.143234 10405.701172 195.117111 10211.935547 197.132187 15568.791016 199.148376 21817.244141 200.714294 3328.701416 200.952225 36045.339844 201.163422 11635.84375 203.142441 8514.147461 209.132233 26172.988281 211.148773 22628.958984 213.127304 8403.472656 213.163879 27813.166016 215.143295 8584.791016 215.179916 10050.293945 217.159317 9854.993164 223.148163 26871.160156 225.164505 26793.0625 227.143677 19944.248047 227.178238 19464.509766 229.159012 10956.401367 231.174835 6124.151367 232.100693 26454.417969 235.147141 4652.771973 237.164124 19428.025391 239.179489 13987.300781 241.159912 22865.185547 241.19548 5391.265625 243.174515 13495.570312 249.164825 9061.850586 251.179398 7527.089355 253.195877 7075.083984 255.174591 15235.959961 257.191071 5635.891113 263.178772 18000.326172 267.175323 4953.789551 269.189758 8183.37207 277.194946 14960.460938 279.210175 5934.491211 281.190308 13892.27832 293.226257 8175.762207 295.207489 7712.568848 295.242584 9791.109375 307.242554 10810.344727 309.223846 6102.421875 309.257751 17553.949219 319.242157 126528.882812 324.16394 4682.216309 325.252533 17567.326172 336.928894 6753.962891 337.252808 238913.21875 355.262878 59428.476562 392.294281 5787.372559 410.30661 53313.652344 438.300201 7192.868164 456.310974 39743.511719 458.309723 6153.507324 468.292908 3781.535645 474.312469 12868.326172 486.231506 4033.458008 486.303894 161682.375 504.314636 258525.484375 522.319397 4395.746094 END IONS BEGIN IONS TITLE=CCMSLIB00013579082 PEPMASS=544.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 135.0319; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579082 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579082 SCANS=61 51.691532 23493.265625 54.100201 24558.373047 55.054714 202051.375 67.054512 303725.5625 69.070221 283864.28125 79.054375 308313.1875 79.05835 33373.148438 81.069977 1146823.75 83.049057 44704.808594 83.085617 422277.1875 85.064812 707019.5625 85.101006 32754.533203 89.059319 40572.296875 91.054146 330778.46875 93.069794 771908.875 95.085541 1052245.125 97.064583 51573.480469 97.101135 322317.90625 99.080238 47720.425781 103.777313 28391.873047 105.069847 1237222.375 106.073334 39828.085938 107.085526 1466154.875 108.089111 34559.140625 109.101189 737625.4375 111.080345 65446.4375 111.11647 29139.039062 117.069725 276571.28125 117.917206 39473.4375 119.077484 59211.367188 119.08548 1307868.875 119.094078 44511.339844 121.064423 39793.421875 121.09227 32272.162109 121.101166 885898.5625 123.08065 331278.71875 123.116623 379275.71875 125.096268 268851.3125 129.069199 72574.578125 131.085434 863394.125 133.10112 1005757.75 134.104614 45055.199219 135.080032 120239.132812 135.116791 699435.25 136.039261 1945572.375 136.049698 67095.867188 136.119675 40780.078125 137.042419 47298.066406 137.096161 71310.601562 137.132431 57909.710938 143.085449 746081.25 145.10112 1507048.0 145.112488 50020.382812 147.116714 1087145.5 148.120453 30117.587891 149.09668 230429.578125 149.132645 443722.375 151.111282 50601.753906 152.034439 294097.15625 154.049896 1568329.375 155.085327 208362.078125 157.101227 1436624.75 158.104294 48847.660156 159.116837 2707198.75 160.120255 172897.609375 161.096222 43771.917969 161.132385 937966.4375 162.112488 1285267.625 162.13475 57812.230469 163.111832 247780.78125 163.147736 75331.671875 165.127548 46107.585938 166.050339 34819.339844 167.086548 111500.5 169.101059 539585.5 171.116791 997473.6875 173.095871 128857.546875 173.132507 797390.25 174.054489 161852.53125 175.088623 28786.517578 175.111832 360814.125 175.148041 393652.34375 177.127365 282897.9375 178.048386 31237.025391 179.085022 32177.486328 180.028854 327961.59375 181.101181 70786.109375 183.116699 1115760.75 184.119751 44801.625 185.09639 748530.8125 185.132477 1849764.5 186.136169 73863.4375 187.112152 361879.125 187.125946 37254.328125 187.131561 36863.058594 187.14798 562254.125 188.151794 44762.234375 189.127274 303568.46875 189.163742 225359.625 190.049805 148414.671875 191.142715 139894.65625 192.065536 1357947.375 193.068649 63016.929688 195.116882 229298.078125 196.123077 37186.175781 197.132568 714693.0625 198.136871 42515.082031 199.111206 157318.421875 199.148056 3047484.0 200.151093 236988.34375 201.127289 61015.714844 201.163528 582583.3125 202.165985 39946.851562 203.143021 223281.90625 204.064804 50562.960938 208.060287 384895.65625 209.132446 4267057.5 210.136322 363445.1875 211.128128 36974.582031 211.148056 1081171.25 212.15152 127149.328125 213.129059 125416.554688 213.163727 2921085.5 214.167114 299938.5625 215.143936 223633.96875 215.179367 469332.15625 216.18248 40728.230469 217.158463 129840.3125 218.081299 2686585.75 219.084 138061.671875 220.097275 145513.734375 221.132095 48649.144531 222.076141 66474.117188 223.148254 790267.375 224.151337 49263.484375 225.163666 1106433.875 226.168182 69062.445312 227.14328 3649406.25 227.178635 2000602.0 227.202545 57796.199219 228.146454 326867.4375 228.182831 203581.078125 229.158432 550835.625 230.160385 52088.53125 231.174026 171161.84375 232.096466 138224.484375 234.112671 49829.082031 235.148148 155548.609375 236.091629 4926930.0 237.095413 338010.5625 237.16362 714995.6875 239.178925 622106.5 240.18251 35343.226562 241.158432 701870.8125 241.194885 991627.6875 242.199692 110685.367188 243.174744 428833.6875 244.095871 47424.816406 245.189316 50602.230469 249.163605 215934.796875 250.107635 226285.84375 251.179367 232293.5625 253.157455 56329.484375 253.19516 345634.875 254.199615 62207.269531 255.17421 600985.3125 255.211716 68998.546875 256.178314 50021.984375 257.190796 53436.800781 258.11264 73766.414062 262.106689 300110.46875 263.178925 404982.90625 264.122162 126829.84375 265.194397 155431.234375 267.173767 60971.433594 267.209473 60116.097656 269.189423 55542.414062 272.128387 44864.304688 276.122681 641734.1875 277.195129 306671.375 278.138092 68134.40625 279.209106 60801.390625 281.189087 239923.609375 281.224884 127727.335938 283.206299 31103.695312 283.242371 36122.765625 288.12207 181000.390625 290.138824 413845.21875 291.209137 180399.953125 293.225555 1170212.875 294.230316 137148.46875 295.204895 421884.6875 295.24115 1211292.375 296.208191 37409.460938 296.244781 67165.507812 302.136993 170249.734375 304.154388 118127.539062 309.220551 161427.96875 309.256927 371794.34375 310.260895 44293.164062 316.151825 55395.386719 317.227539 33635.304688 319.241669 5098578.5 320.245087 790172.0625 328.154022 64468.347656 335.234955 36730.078125 337.252197 10527305.0 338.255249 1293437.5 342.1698 63167.0 344.183197 52419.769531 355.263489 369561.71875 362.174377 37251.527344 368.186646 180984.46875 380.185455 293573.53125 382.200531 195101.9375 394.198273 74393.007812 396.217133 196058.828125 436.249054 56645.332031 447.345703 148178.328125 454.273926 44866.835938 472.288239 311200.03125 490.294952 11112329.0 491.298279 1825327.625 491.370789 57011.507812 508.305634 1267567.625 508.381592 47549.492188 509.309998 162706.625 526.317566 189822.71875 END IONS BEGIN IONS TITLE=CCMSLIB00013579083 PEPMASS=545.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 136.031; sirius atomic difference: 3C, 8H, 2N, 2O, 1S; buddy atomic difference: 7C, 6N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579083 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579083 SCANS=62 53.193295 1068.486328 63.646538 1133.401611 63.858109 1232.38269 68.774918 1256.945435 71.447289 1343.972778 81.070213 2261.450928 85.065002 3081.021729 86.096802 2091.9646 93.070129 1973.993408 95.085625 2290.673828 105.070312 2627.590088 107.085335 2156.512451 109.100853 1885.580566 121.101479 2396.418945 123.080193 1448.124512 123.116966 1419.195312 126.022079 41710.40625 131.086502 1664.859619 133.101578 2821.511719 135.116882 1916.657104 140.158905 1483.934814 145.101242 5792.553711 147.117508 2328.869629 155.043076 3215.370117 156.032318 2102.304199 157.101273 1957.245239 159.117035 12291.759766 161.133514 5624.749023 171.117172 2399.088379 173.13179 1874.584839 175.14801 1882.223511 183.11673 1550.236938 184.073959 3066.503906 184.370758 1481.01416 185.132767 7477.252441 199.148972 10811.348633 201.164429 2552.575684 208.063797 10023.032227 209.132568 19633.886719 211.148621 2953.911621 213.163925 13321.613281 215.180344 1545.080566 223.14772 2470.955322 225.165161 3096.876465 227.144409 16371.673828 227.180069 10436.558594 229.160309 1807.094482 241.19603 5916.249512 243.174255 2026.931152 295.204468 1705.730225 309.256775 2578.453857 319.242432 31099.082031 337.252533 62553.871094 338.256714 9063.912109 462.26828 95431.085938 463.271729 17800.503906 480.2789 16978.271484 492.280792 2084.494385 498.285278 2420.367676 545.322205 11034.428711 END IONS BEGIN IONS TITLE=CCMSLIB00013579084 PEPMASS=546.274 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579084 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579084 SCANS=63 53.137829 1314.328247 55.018051 2378.906982 55.054646 15272.995117 56.808601 1179.80957 57.033894 1645.381836 57.070007 2104.779053 59.04929 1320.959839 67.054489 14379.43457 69.06987 10633.644531 70.06543 18205.640625 71.048943 1779.755981 72.080742 9278.369141 72.084534 1745.167847 76.03952 238196.84375 77.042725 3307.052734 79.054321 14895.481445 81.070061 53789.757812 82.073296 5889.810059 83.048828 6115.223633 83.085228 9963.859375 84.044289 2764.892578 84.080818 3890.531494 85.06485 34477.007812 86.096542 30799.580078 87.013962 1484.674072 87.043877 3451.579346 89.059258 6673.057129 91.053947 12163.045898 93.069908 33024.710938 95.048584 2565.96167 95.059212 1873.47229 95.079971 1703.092651 95.085518 48650.117188 96.088348 2768.102051 97.064445 8024.488281 97.100983 8526.265625 99.043945 2136.841797 99.080009 7999.876465 103.038666 2950.013672 103.165833 2107.885742 105.033699 14730.962891 105.063538 1946.235107 105.070038 36523.136719 107.048805 7594.307617 107.078751 3320.846191 107.085556 63447.324219 108.088959 4020.124512 109.064957 2555.31665 109.101242 41975.179688 110.071335 35548.449219 110.104027 3118.35498 111.080421 8275.111328 112.075401 7140.48291 113.096016 2001.521118 114.055054 14276.920898 115.07505 1708.301758 116.070419 8205.181641 117.069702 9015.750977 119.085632 45829.652344 120.0812 12552.55957 120.088249 2541.77124 121.064346 3356.061279 121.101387 45830.695312 122.07106 2423.556885 123.080536 20358.642578 123.117081 25978.515625 124.075562 3119.679688 124.120087 3125.87915 125.059967 2239.655518 125.096336 17830.09375 125.555595 1717.645874 126.021523 8213.452148 126.091202 3842.492432 127.075851 2167.001465 127.111717 3054.316895 129.070038 5742.692871 129.101578 2157.567139 130.049789 2577.174316 131.085648 34671.640625 132.088837 1838.569336 132.101349 2355.642578 133.101395 40320.464844 134.104446 2599.874268 135.080246 9446.606445 135.116989 38027.75 136.075653 3147.719238 136.120941 2128.482666 137.059631 8583.5625 137.096237 15614.289062 137.132797 3073.434326 138.064102 2103.856201 138.090988 3245.359619 139.074478 2744.923096 139.111954 2278.640869 140.070038 3336.460205 141.127304 1940.600708 143.085419 25948.285156 145.091202 2848.272461 145.10141 46901.253906 146.104767 4022.889893 147.079712 2900.014404 147.11702 46822.828125 148.119858 5652.769531 149.096069 14388.487305 149.132721 15730.80957 151.075607 2342.19458 151.111588 10357.287109 152.107086 7520.384277 155.070618 1664.885742 155.085342 12893.188477 156.065292 10528.678711 156.076752 61687.128906 157.06044 2207.534424 157.080338 2846.881348 157.101227 42431.136719 158.081207 171024.5 158.101624 4260.356445 159.08374 9659.071289 159.116821 84639.492188 160.119934 8791.743164 161.095764 6801.845703 161.121902 1908.758911 161.132812 31154.4375 162.135529 3068.625732 163.111359 14380.912109 163.14798 7119.683594 165.090012 1989.26709 165.127701 3867.786133 166.086029 8387.727539 167.084229 2308.573242 169.100861 20862.773438 171.080658 3273.804932 171.10318 2761.718994 171.116714 43571.816406 172.096817 7820.38916 172.120117 2970.293701 173.095795 8419.633789 173.132736 27958.470703 174.135666 2880.168701 175.112167 20668.400391 175.148148 21060.220703 176.151932 2117.805664 177.126999 11880.380859 177.16362 2172.54834 179.06926 2012.469971 179.107254 2607.927734 180.10228 9674.548828 181.100861 7906.523926 183.11702 35834.945312 184.097092 11006.657227 184.120453 6885.61084 185.096359 10032.204102 185.132584 50420.863281 186.113419 1871.548706 186.136215 4009.158691 187.112274 17225.552734 187.148514 22477.755859 188.151123 3677.221924 189.127563 17959.070312 189.163773 12947.518555 191.143005 6410.918945 193.098358 1940.831909 193.121704 1825.924683 195.116379 11445.46582 196.121002 2306.759766 197.132797 31735.992188 198.11319 18538.636719 198.131012 2452.5625 199.113922 3567.851318 199.148438 93813.429688 200.128586 2957.157227 200.151611 20822.367188 201.127335 8121.776367 201.164581 24202.558594 202.167236 2700.226807 203.14296 12199.174805 203.179047 1610.232178 205.09816 2368.900146 206.080582 2357.494385 207.116165 3619.647705 209.117111 17009.464844 209.132965 196188.796875 210.042725 1817.137085 210.112946 9334.942383 210.135849 31923.238281 211.116043 1915.659546 211.148438 61686.46875 212.128555 9791.048828 212.151062 12603.87793 213.128143 7041.010254 213.163956 108085.609375 214.167068 22104.214844 215.143265 12826.469727 215.179871 17058.675781 216.181274 3678.828613 217.158783 8259.160156 223.12735 2147.484619 223.148239 40983.425781 224.128067 10227.998047 224.151581 7154.545898 225.129456 2049.848145 225.163727 55199.582031 226.165756 12654.287109 227.14328 138410.0625 227.178711 79799.367188 228.146622 25449.814453 228.182205 16242.624023 229.158524 40794.789062 230.162598 3250.791992 231.173569 11531.529297 235.148331 7498.411621 236.15033 2672.87793 237.163712 30699.480469 238.14473 3993.675049 238.167252 7398.983887 239.17923 23650.294922 241.158691 27716.150391 241.194946 44859.855469 242.161636 3626.627197 242.198288 9809.016602 243.173569 26544.242188 244.176529 7089.810059 245.189041 3975.918701 249.164108 13831.770508 250.143036 7281.130859 250.167252 1866.742432 251.178238 12214.269531 252.158875 2581.769775 253.194672 20671.234375 254.198883 3234.284424 255.17395 23622.089844 255.2099 2422.61084 256.176361 3708.99292 257.153564 2347.46167 257.188721 2993.339355 263.178589 22173.152344 264.157288 2194.267334 264.182281 3940.417969 265.193756 9190.239258 267.17392 6888.377441 269.188263 5263.270508 271.204742 8798.871094 273.185638 2169.015625 277.195221 18083.203125 278.172516 3086.834473 279.176788 2178.706543 279.209259 6507.461914 281.189545 8520.974609 281.225922 7004.284668 283.204895 2337.703369 290.174164 2314.906494 291.212067 2186.30542 293.225311 25122.183594 294.22757 2990.67627 295.204834 34302.175781 295.241028 32736.4375 296.208405 9648.530273 296.244568 7773.106445 299.200806 12988.28418 302.174805 2937.725098 304.191101 13397.753906 309.223541 4752.614746 309.256409 18987.103516 316.190826 7417.260254 317.211151 45392.191406 318.20932 13362.96582 319.241699 245701.609375 320.245239 80335.648438 321.247589 5562.456055 332.222046 3049.393311 335.236023 2143.580078 337.252167 434879.75 338.255463 129733.3125 339.259857 12439.683594 353.248291 1778.044067 355.262848 13578.912109 356.265411 3428.598877 358.235626 3625.405762 366.27533 2118.461182 370.240387 11728.283203 370.398987 1798.630371 387.254822 2158.638184 394.274689 14103.09082 395.290192 7952.431152 412.284882 692834.5 413.288025 237337.671875 414.291138 25915.988281 421.263092 5670.03125 430.295319 152331.203125 431.299225 50506.613281 432.304504 9620.176758 447.347473 22776.693359 448.303436 23829.097656 449.307281 7435.290527 463.30014 1874.866577 466.317078 3058.949219 492.327789 1868.943604 510.333649 7460.244629 511.332153 2044.830322 528.345459 6259.655273 545.331421 7472.466797 546.346313 42360.339844 547.355469 26538.294922 568.046936 1672.64624 END IONS BEGIN IONS TITLE=CCMSLIB00013579085 PEPMASS=559.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 150.0096; sirius atomic difference: 2H, 6N, 4O; buddy atomic difference: 6C, 2H, 2N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579085 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579085 SCANS=64 59.327415 1272.077148 60.04496 1790.055054 60.717163 1226.422119 67.054573 1886.80542 70.065529 9080.401367 72.080933 3042.077148 73.028732 1773.098267 77.193039 1171.162109 79.054398 1798.681885 81.069984 6253.526367 84.044846 1505.789429 84.080925 5246.034668 85.064949 6979.728027 86.096436 19373.380859 87.733124 1267.749146 91.054207 3327.050781 93.069832 5685.152832 93.487526 1435.726196 95.04908 3011.464111 95.085518 6671.758301 105.069847 3346.168213 107.085625 10096.112305 109.064896 6712.121582 109.101128 2409.251221 110.071342 1462.425171 117.070045 1456.06897 119.085716 3121.486816 120.081047 8439.681641 121.101242 3441.887451 123.08062 2242.256836 124.006523 9714.015625 125.095863 2069.530029 129.102341 2397.871826 131.085678 3080.453613 133.101166 3477.784912 135.116714 2869.443359 136.076004 2993.748535 137.09613 1934.562256 139.445984 1714.546875 143.085388 2704.386475 145.101303 6893.555176 147.116669 7118.027832 149.095215 1902.796753 157.10083 5930.581055 159.116425 13369.899414 161.13327 2835.781006 163.112457 1420.498047 165.090195 1481.263794 169.02771 26055.667969 169.100998 2345.594727 170.011887 11361.025391 170.047836 5667.71875 171.021988 2793.2146 171.117157 6451.405762 171.296341 1470.510986 173.037048 1829.529541 173.132492 2484.10791 175.111877 1919.463135 175.148178 3277.893799 181.10318 2195.623779 181.121674 3316.447266 183.116211 2380.42041 185.133072 9538.333008 187.146942 2006.932861 189.163406 1916.732788 195.117203 2293.63916 197.13295 5606.424316 199.147903 11412.298828 201.164764 2737.856689 208.027542 9246.081055 209.132553 33429.636719 211.14769 6513.458496 213.163361 10031.896484 215.178986 2350.332764 223.14772 2335.078857 225.164185 2829.020996 227.143127 24149.673828 227.179352 8215.966797 229.158371 2815.480469 237.163544 6527.24707 239.179459 3119.160889 241.159927 1939.849487 241.19519 3350.375977 243.173401 2558.690186 251.069244 1624.209351 252.053085 2258.612061 255.173691 3617.759766 277.192902 2761.33252 281.226868 2691.804199 293.226318 6731.023926 295.205811 6799.25293 295.241028 7694.709961 301.154236 1756.288208 309.257385 6234.323242 319.24176 78947.460938 320.2453 6181.801758 337.252411 96284.210938 338.254089 5947.691406 355.262909 2583.474365 380.295471 7385.80957 447.350891 1707.371216 488.245148 17911.240234 489.253937 1816.653442 505.271942 54020.492188 506.2565 32146.466797 518.209961 1590.286011 523.28009 1768.692261 555.316711 1498.125122 END IONS BEGIN IONS TITLE=CCMSLIB00013579086 PEPMASS=546.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] His-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579086 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579086 SCANS=65 77.781334 3712.659668 79.054649 7916.646973 81.044807 6860.179688 81.070045 21896.298828 82.052864 9331.18457 83.060532 83082.4375 83.085762 5932.47998 85.065117 11425.34668 91.054527 8781.49707 93.044876 78694.515625 93.070068 13981.974609 95.060471 120502.640625 95.085846 29024.263672 98.348763 6094.470703 105.070068 28697.228516 105.292442 4508.804199 107.085632 40662.667969 109.101524 15217.669922 110.071411 2526620.5 111.055458 16916.75 111.080711 8649.705078 111.510834 4353.709961 112.086998 66237.851562 119.08564 40922.949219 121.101074 24474.871094 125.096207 22476.773438 125.339073 4186.956055 127.076408 4664.831543 131.085419 28606.484375 133.10083 26656.1875 135.116928 17968.720703 137.068741 19206.117188 138.065903 23505.03125 143.085815 22689.869141 145.101318 36820.394531 147.117172 22484.763672 149.096542 8246.75293 149.13237 5558.695312 150.102921 12702.041016 151.11174 8499.988281 155.085388 10963.033203 156.076981 3710311.25 157.101669 36608.800781 159.116959 50339.886719 161.132767 18701.195312 163.112335 8720.936523 164.082123 4835.416992 169.101501 17360.636719 171.117279 23616.388672 173.132889 20017.060547 175.111954 13973.551758 175.14772 6493.753418 181.101395 10479.448242 183.117035 20623.253906 185.132736 37913.4375 187.112885 6584.449707 187.148849 12746.257812 189.127304 11977.379883 189.164078 7457.242676 192.113129 10616.582031 194.128723 6100.250488 195.116943 8547.058594 197.132797 17043.068359 199.14827 46283.914062 201.163971 19245.759766 203.143372 5735.154785 209.132812 64903.695312 210.086426 6548.298828 211.148438 52910.808594 213.129639 4524.35791 213.163925 71007.023438 215.143799 9969.418945 215.179886 15071.950195 223.148453 53169.007812 225.163666 43057.023438 227.143677 65896.203125 227.179276 35688.859375 229.158691 39509.238281 231.175217 8105.003418 237.163712 46210.339844 238.119064 12492.361328 239.179977 22839.064453 241.158951 27139.642578 241.196274 10488.505859 243.174667 26886.763672 249.164627 11531.602539 251.179398 9905.557617 253.19606 6386.349121 255.174042 46566.863281 263.180023 22395.972656 264.135681 4970.266113 265.196472 10748.743164 267.174774 6651.150391 269.191193 9548.375 277.195648 18799.972656 278.150482 4412.465332 279.211182 6814.25 281.191254 15438.983398 283.206055 6735.44873 284.821228 6237.053223 293.227875 11832.420898 295.206329 79862.539062 295.242432 25270.867188 296.726685 13131.817383 309.223358 9205.354492 309.258362 17196.310547 319.242493 212074.34375 335.238312 7805.648438 337.252838 372511.25 352.48645 4469.157715 355.262665 32228.037109 428.308044 13484.449219 430.321259 61890.0625 432.282196 6894.367188 446.316498 158202.515625 448.334747 34554.382812 452.463104 4722.382324 464.32724 40811.640625 466.343262 6807.952637 474.312347 58202.054688 482.336731 10971.444336 491.741974 4981.118652 492.32254 778477.875 510.332947 806102.5 528.343689 694222.375 541.010132 4491.347656 546.354248 4077778.5 END IONS BEGIN IONS TITLE=CCMSLIB00013579087 PEPMASS=557.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 148.0689; sirius atomic difference: 5C, 12H, 2N, 1O, 1S; buddy atomic difference: 13C, 8H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579087 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579087 SCANS=66 52.59692 1096.463867 54.18087 1211.322876 54.490658 1113.165771 55.055023 5266.813965 59.049934 3244.463379 60.081703 1642.390015 64.25901 1057.553955 67.054955 7536.288574 69.070679 7083.871094 70.386475 1104.342529 73.821854 1394.840576 79.054787 2934.765137 81.069939 24536.701172 83.086365 8398.074219 85.028442 13739.625977 85.065613 5070.495117 86.097321 5912.782715 87.044518 2872.969971 91.05471 5094.087402 93.069794 15710.679688 95.085564 29496.828125 97.065041 1887.055298 97.101265 13891.916016 99.081017 1954.378296 103.039665 3074.969238 104.107788 6179.646973 105.07 11490.62793 107.085388 19234.921875 107.748726 1180.472168 108.089874 1907.432251 109.101364 21836.277344 110.105309 1513.017578 111.11805 2068.295654 117.070702 2241.36499 117.091858 2159.662109 119.085587 14862.396484 120.080917 70039.296875 121.085709 7733.265625 121.10128 19303.025391 122.028191 1677.556885 123.081612 5258.574219 123.116837 13075.907227 124.044556 1365.505737 125.097771 5281.852051 126.022079 30286.099609 127.113625 1981.213623 130.049942 11434.448242 130.087387 1991.585815 131.086121 10738.670898 133.101425 18386.580078 134.120789 1306.709229 135.117172 26532.863281 136.076874 2855.655029 136.121613 1608.320435 137.097366 2046.316162 137.134232 2263.674805 143.08728 5943.336914 144.103088 1660.155762 145.101334 20654.597656 147.117126 28060.941406 148.122238 5320.958008 149.097504 2848.78125 149.132767 24057.818359 150.137283 3119.451172 155.087158 1755.695068 157.101288 10502.680664 158.106018 1586.371704 159.105042 2015.077148 159.116745 31992.033203 160.121857 2826.936523 161.132477 30778.478516 162.136871 3979.65918 163.113724 2993.726074 163.147751 11335.347656 164.039368 6152.261719 165.056244 2886.898682 165.092575 4413.316406 165.129013 1621.846069 166.086212 92264.765625 167.090057 17106.882812 167.104324 1211.859863 169.102768 5261.310059 171.119019 7694.978027 173.132904 16933.605469 174.138977 1547.68335 175.114548 2508.808594 175.148239 27071.585938 176.152512 2169.970947 177.130035 2612.957275 177.165161 2561.945557 182.08316 5281.133301 183.119354 6069.958984 184.073151 15043.446289 185.132889 12757.615234 186.137726 1423.465698 187.148544 14926.657227 189.129501 2770.439453 189.164032 13229.40332 191.145004 1574.358521 195.118896 1517.033081 197.134857 6238.616699 199.148529 14645.277344 200.153427 2329.606689 201.093918 1564.059326 201.129791 2129.864502 201.164078 48671.929688 202.169983 7170.043945 203.144806 2900.946289 203.182144 6010.695801 209.135666 20263.253906 210.13916 6031.048828 211.148361 18703.306641 212.154877 2647.943848 213.164383 19066.277344 214.171295 5394.960449 215.145584 7284.70459 215.179718 18263.726562 216.185928 1857.339844 217.160934 3136.414551 217.197037 5222.88916 223.150543 5162.178711 224.154053 1817.393677 225.167297 5693.963379 226.170135 1527.610718 227.143204 11439.213867 227.178848 11050.80957 228.149048 2630.094238 228.184448 2484.90625 229.161804 7243.018066 229.197296 4449.66748 231.176788 3169.983398 237.167572 6291.659668 239.181702 2380.875 241.160416 3057.083008 241.199097 8513.316406 243.177521 5647.758789 243.212967 5245.524414 248.102386 1771.226929 248.131638 7574.106445 250.113098 3231.0354 251.183838 6266.702148 253.194885 16783.160156 254.202591 2675.179443 255.17749 2684.72998 255.209686 10103.239258 256.216522 1774.040771 257.19339 2282.960205 257.228973 1692.897217 265.198364 2155.341064 269.196838 1900.230347 269.22995 6713.376465 270.029938 1493.371338 270.19693 1747.442383 270.236908 1801.295044 271.209747 2648.345459 273.224335 1738.201416 279.733368 1350.964722 281.227417 4189.776855 283.209015 2538.200439 283.243591 2173.243164 293.227661 1882.259888 295.211243 2213.704102 295.2435 1678.327148 297.225952 9014.842773 298.229736 2009.77478 298.26355 1848.774902 309.262543 1890.384766 313.254974 1453.423096 314.217346 1826.388794 319.241791 18072.427734 320.244293 9922.53125 321.257721 2887.741455 323.273132 13324.783203 324.279449 1858.078247 328.128082 1569.122437 328.162781 8121.282715 337.252075 36201.695312 338.255219 21989.929688 339.266479 2376.571533 340.161285 2935.460205 342.177734 5195.158203 351.30423 19491.335938 352.315033 6989.576172 354.172455 13098.52832 355.177551 1659.315308 356.190063 1867.342407 361.287628 9691.175781 375.256195 2967.863525 379.300079 49821.476562 380.303467 14531.353516 381.315857 2287.217529 397.315521 2875.44458 422.24173 2901.974365 447.354919 6929.592285 448.357971 2169.587158 502.332825 21446.355469 503.336395 19191.291016 504.314514 155218.65625 505.317505 62147.398438 506.325836 30244.623047 520.348938 2354.098389 521.3573 2380.1521 522.342834 6308.058594 523.332275 1989.685181 558.332458 1814.471924 558.447571 1546.688232 559.341614 18465.320312 END IONS BEGIN IONS TITLE=CCMSLIB00013579088 PEPMASS=565.396 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579088 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579088 SCANS=67 55.054638 8054.17334 56.895306 1334.155518 58.041748 22589.039062 59.049427 3062.230225 60.056122 14082.760742 60.058479 1456.871582 67.015747 35368.773438 67.054558 7774.351074 68.783356 1683.703369 69.033829 2085.112061 69.070343 2214.973145 70.065392 58113.585938 71.049477 16809.875 72.081184 3335.015137 73.028656 113152.796875 73.064995 48608.40625 74.032104 2349.597412 74.646019 1472.953491 79.054375 6895.095703 80.05452 57289.765625 80.556137 4284.135742 81.069923 16466.792969 83.049194 7982.04834 84.044472 1824.750244 85.028419 2809.034424 85.064819 8599.3125 87.044083 106692.773438 88.039192 1976.015015 88.047356 3493.97876 88.792313 1929.853394 89.059708 571368.25 90.06295 31761.806641 91.054085 6351.678223 91.075378 2094.013428 93.069733 12244.680664 95.04908 2888.933838 95.085472 13243.24707 97.06498 6568.624512 97.813103 1558.034912 100.0756 2136.385742 101.059311 1682.7323 102.067497 70583.03125 102.569183 6760.15332 103.039017 2866.538086 105.069588 10258.642578 107.070274 9829.59375 107.085136 14314.8125 109.101128 10796.234375 110.036369 3171.539795 111.041122 2136.362549 111.072876 3417.30249 111.080437 6519.225098 112.087013 24180.123047 113.059593 7072.716309 113.070946 19036.478516 113.715782 2295.653809 114.054947 2143.121338 114.102562 9867.532227 115.075073 3843.796875 115.086578 42207.195312 116.070518 32740.146484 117.091003 14219.720703 119.085518 9093.530273 121.101082 9917.443359 122.387558 11605.411133 122.723122 2790.842285 123.116844 2237.431396 124.08065 28285.003906 124.582314 2690.40918 125.095757 4084.981445 128.391098 3953.561523 129.069855 2358.522217 130.097534 10786.061523 131.059326 2480.22168 131.070251 18308.806641 131.085663 7325.064453 132.185501 1906.952271 133.085907 292730.375 133.101852 8469.260742 133.587494 2086.358887 134.08934 24781.261719 135.090591 3071.979004 135.101166 3569.362061 135.116882 3960.277344 137.062775 9380.801758 139.051575 7017.749023 143.085846 3541.917969 144.076889 43782.429688 144.578781 8365.545898 145.100967 11355.631836 145.734573 2067.823975 146.093765 16148.397461 147.079407 1688.012451 147.116898 10231.999023 149.096603 2397.618652 151.096283 2163.631348 152.059647 6880.481445 155.087433 2128.426758 155.09874 15371.457031 156.076141 3493.010498 157.101868 10268.832031 158.092361 77141.15625 159.076508 47633.476562 159.116898 14858.496094 161.132523 9531.842773 163.148621 2310.510986 164.104538 3313.703125 166.090179 49886.832031 166.592331 6899.286621 167.093063 1883.074585 168.10704 7270.349609 169.100693 2171.507324 171.116776 9106.158203 173.13298 8663.800781 174.073013 3172.502197 175.097153 15152.827148 175.11908 116099.09375 175.148483 3304.207275 176.102951 9030.049805 177.112198 125102.039062 178.115387 12076.275391 183.116745 3891.995605 185.13266 7984.025879 187.112015 2001.83252 187.14801 3885.761719 188.086288 2023.513428 188.103134 57126.246094 188.118973 3260.493164 188.604477 12009.369141 189.127014 2593.643799 189.163879 2108.969727 189.760468 2149.032715 190.12001 5930.371094 190.952713 2237.686035 195.123154 7652.121582 197.131256 4104.146484 199.094025 7064.819336 199.12532 10195.445312 199.147873 12093.728516 201.164276 2938.876953 209.132721 33224.203125 210.116348 43620.203125 210.135086 3814.011475 210.618027 13418.801758 211.148132 9541.352539 213.164017 22230.673828 221.118454 5081.916992 221.138428 28105.908203 223.148575 5971.038086 225.111038 2338.686035 225.164383 3780.137207 227.143173 24812.123047 227.179031 15339.010742 229.15947 6481.165527 232.129562 32072.347656 232.631851 12254.689453 235.792572 3942.227539 237.163483 3765.971924 239.148972 7913.862793 239.180283 7882.53418 241.117889 6923.018555 241.158356 3053.100098 241.195084 3925.115234 243.121719 6987.22998 250.468903 3851.396484 250.802216 1875.120605 251.080734 1803.658081 254.141602 17269.675781 254.642822 7350.630859 255.174133 7094.970215 263.178589 3810.594727 265.165771 2275.36499 276.156281 2740.477051 276.65567 2538.087402 283.097717 1851.259521 283.174927 26759.013672 284.123566 2491.94458 284.17868 3771.744141 287.145569 3233.644287 293.226166 2669.295654 295.206207 4133.961914 295.240387 3987.415283 306.13678 8318.681641 309.190033 2918.397461 319.241302 40044.953125 327.205353 2228.569092 328.150177 12931.272461 331.173401 2599.292236 337.252167 58814.371094 337.28952 3157.319092 349.188507 2120.146484 350.1651 10143.391602 355.262787 3049.473145 371.257355 2206.620605 372.180969 3725.641113 372.678833 2148.94873 375.197205 6088.868164 394.187592 2957.086182 416.01416 2129.561279 433.329926 2031.720703 447.347412 27623.175781 448.3508 4222.601562 449.248291 2161.830566 449.305511 2423.848877 451.33252 7646.450195 463.250183 2114.494873 469.342407 13797.492188 481.260376 2385.945801 485.326172 2422.636963 487.357452 2481.478271 494.334106 19371.402344 495.321869 44137.917969 500.283478 2052.784912 512.348633 6997.370605 513.335999 2689.548584 522.583862 1962.684082 530.363464 3324.184082 547.386475 16803.767578 548.369812 3848.59082 564.356262 9843.374023 565.396362 621311.6875 565.816833 4084.77124 566.320618 4103.429688 566.399719 67145.953125 END IONS BEGIN IONS TITLE=CCMSLIB00013579089 PEPMASS=560.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 151.0299; buddy atomic difference: 2C, 5H, 3N, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579089 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579089 SCANS=68 55.054962 1875.683105 56.050064 1953.582397 58.065533 1947.214722 67.054916 2038.154785 70.065598 6680.628418 72.081139 3128.126709 73.028702 1588.436523 77.644432 1450.964355 81.070076 5583.154297 83.085876 1529.485596 83.234016 1199.588745 83.323502 1338.547241 84.080772 3282.373535 85.064819 2976.293945 86.096558 19949.267578 89.06002 5957.895996 91.054276 1695.9375 93.069931 6682.757812 95.085709 5549.688477 105.07016 3521.281738 105.590271 1415.155273 107.085869 8103.385254 109.101105 2489.174805 115.967911 1306.413208 119.085609 5135.652832 120.080406 1612.985596 121.101135 5888.630371 123.081161 1752.34021 123.116936 2744.902344 126.022385 2622.177979 129.102432 1992.131714 131.0858 2215.053223 133.085281 1514.530396 133.100952 2147.989746 135.080719 1398.401489 135.116989 1993.076904 138.022034 60482.742188 145.101349 8059.470215 147.116669 3489.95874 149.096725 1904.844604 155.086197 1974.569458 157.101456 6850.932129 159.117462 8140.23291 161.132462 2121.258301 169.102127 2899.852051 170.048218 223445.875 171.117035 6984.979492 173.132309 3387.174561 180.428802 1546.158081 183.117203 1802.233276 185.132523 1777.467285 187.147873 3486.177734 189.12706 1937.942871 192.031586 1560.041626 199.111969 1449.753418 199.148468 9882.716797 201.163239 2810.634521 209.132553 26608.001953 210.13652 1868.210205 211.148178 6057.304199 213.163559 18912.378906 215.141953 1971.224731 223.148605 7370.405273 225.164154 5952.123047 227.143326 24838.769531 227.17868 12098.101562 229.158493 3593.910889 237.164093 3148.218018 239.179306 3188.644287 241.159256 1711.45752 241.194977 6484.936523 243.174667 1913.061523 252.09024 17080.800781 253.196152 1836.552612 255.175003 3005.379883 263.179565 2100.446777 277.19632 2198.541504 295.205109 7821.797363 295.239471 3426.347656 309.2565 2914.829346 319.242065 39118.03125 320.24585 2960.615479 337.252167 97454.273438 338.256042 14979.038086 355.264404 2409.350098 474.266937 6701.351562 488.283722 2374.979248 506.293854 95956.96875 507.29776 11443.069336 524.306641 2994.071777 END IONS BEGIN IONS TITLE=CCMSLIB00013579090 PEPMASS=613.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 204.0872; sirius atomic difference: 14C, 14H; buddy atomic difference: 11C, 12H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579090 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579090 SCANS=69 53.16684 1219.275635 54.496368 1043.009521 55.054977 2411.621094 61.934219 1129.493774 67.054832 2682.284424 69.070465 2239.2229 70.065605 1477.688843 71.08606 1424.215454 79.054924 2814.05127 81.070099 14368.849609 83.049896 2215.580566 83.085991 2689.536865 85.065529 3163.467285 86.097206 1787.368652 90.149445 1410.560059 91.054672 2248.377441 93.070801 9775.510742 95.049889 1361.03894 95.086533 16063.399414 97.065361 2154.265137 97.101822 2027.345215 99.044373 1511.857666 99.081108 2114.272461 105.07103 6990.165039 107.086777 11430.456055 107.913689 1276.115601 109.065712 1851.450073 109.102493 16449.402344 110.280739 1334.519531 119.086754 8044.819824 121.085846 1230.128418 121.101295 12504.331055 123.081802 2598.522217 123.118073 5674.144043 125.060951 1576.114868 125.097137 3157.879883 126.022041 56375.789062 128.01918 1959.496094 131.087372 5305.05957 133.102997 10325.850586 135.118683 8175.351074 137.061325 1852.420288 137.098724 1366.767822 143.071579 1648.091553 145.091019 3801.798584 145.101212 53150.351562 146.105957 4511.845703 147.116806 15405.662109 149.097 2558.792236 149.132385 18236.017578 153.093048 2085.811279 157.102509 5538.607422 157.611526 1348.617676 159.116867 18802.882812 161.098755 1570.23999 161.132675 11536.280273 163.150238 6947.461914 165.092545 2301.934326 169.103348 1770.544189 171.119141 6657.476562 173.098755 1725.525391 173.135025 6101.520996 175.149765 2275.700684 176.214523 1375.641846 177.128723 1728.466553 177.165115 1664.190063 179.108551 2402.000977 180.103531 2085.357666 183.119141 2566.408447 184.030502 11018.647461 185.098114 2742.473145 185.135223 8023.62793 187.114761 1874.873901 187.150314 2329.098389 189.130081 2095.627441 189.165359 1672.8927 193.124832 1968.672852 195.119476 1956.654663 197.135406 3008.794678 199.1483 13109.84668 200.15329 2345.747559 201.16687 9336.295898 202.083847 12500.519531 202.168793 1523.562866 208.063736 16900.521484 209.135742 18571.193359 210.138077 2605.477539 211.151352 5402.665039 213.163727 15248.524414 214.16925 2405.064941 215.179062 13661.005859 216.184311 1942.884033 223.151535 3201.691406 225.167221 6877.92041 227.143784 22642.962891 227.182678 12407.258789 228.149551 2610.175537 228.184692 2709.57666 229.161713 6439.577148 237.168335 2112.111084 239.183502 1750.279907 241.162201 6419.349121 241.198547 6324.303223 241.903931 1512.833862 245.157639 6750.663086 247.171722 2203.096436 248.098557 2037.504639 251.181351 2115.62915 253.198425 2542.300537 255.177856 7872.478027 255.214874 2463.647705 256.18222 2220.817627 259.1716 2120.075684 269.192474 2114.602051 273.187836 1926.951904 293.227173 2165.982666 295.20697 2080.446777 295.245941 2151.676758 299.204193 5343.182617 309.223511 7803.911621 309.256653 148732.484375 310.227478 2608.232666 310.260376 35300.789062 311.265808 4930.52002 313.151306 25114.208984 315.198578 2104.715576 319.241608 43714.347656 320.245819 12431.785156 321.252838 1745.720337 325.152435 10814.227539 327.273376 2765.083252 328.274963 1997.764404 335.239777 3835.807129 337.215393 4907.771973 337.251801 106949.007812 338.254852 28006.804688 355.262909 119389.296875 356.266205 30136.265625 357.277374 6522.950195 373.273499 115607.3125 374.277557 31185.626953 378.161255 6513.110352 391.284576 35665.191406 392.253571 6013.248047 392.293488 6942.355957 392.749878 4478.787109 400.740845 1753.341064 401.255341 2506.792725 409.242554 1460.892822 410.265137 7092.866211 410.767181 2527.981445 445.212158 8465.499023 447.357025 6654.590332 448.358002 1767.867676 462.26712 145497.109375 463.209778 3009.368164 463.271179 58078.117188 464.278687 12336.020508 480.278137 57073.785156 481.28064 20089.6875 482.286652 5166.227539 498.288818 31793.361328 499.291962 15954.689453 516.297607 15659.957031 517.309692 6311.798828 533.333191 2483.327881 571.659546 1543.200928 614.362671 1548.366333 615.322327 3286.369385 714.370728 1715.880005 835.490173 1930.252808 1170.653442 1764.814087 END IONS BEGIN IONS TITLE=CCMSLIB00013579091 PEPMASS=595.375 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 186.0787; sirius atomic difference: 11C, 10H, 2N, 1O; buddy atomic difference: 11C, 10H, 2N, 1O; spectral library match to CCMSLIB00006582289, Trp-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579091 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579091 SCANS=70 50.162552 1064.41626 63.936371 1012.168701 85.029778 1280.318237 96.972557 1263.146973 159.09198 1725.056519 181.475052 1492.789185 184.917374 1504.721924 188.070816 21541.765625 199.147491 1719.568848 205.096695 9759.511719 209.132614 2195.736328 290.698181 1315.972046 319.24231 2084.762695 337.251648 11121.368164 361.851593 1458.97168 380.899078 1376.355713 474.916077 1596.719849 541.341309 5805.789062 589.554016 1767.416748 598.500488 1758.381836 END IONS BEGIN IONS TITLE=CCMSLIB00013579092 PEPMASS=595.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Pentahydroxylated bile acid (delta mass 154.1135; sirius atomic difference: 13C, 14H, -1O; buddy atomic difference: 13C, 14H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579092 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579092 SCANS=71 79.05471 14584.325195 80.054947 27909.666016 80.557335 3772.750244 81.066101 2238.161377 81.070442 48207.515625 82.07428 3772.970947 82.208733 1485.139893 83.049614 18551.964844 83.086075 20763.287109 84.046127 1469.071777 85.065338 12670.011719 85.101715 34452.480469 87.044563 49550.652344 89.054939 8091.801758 89.060181 172547.875 90.064354 8673.022461 91.055527 15730.625977 93.070267 47458.253906 94.074341 2610.306396 95.049538 21696.669922 95.085945 58536.945312 96.089729 2324.625977 97.065178 19430.15625 97.1017 26376.792969 99.044403 23322.644531 99.080757 15110.544922 101.060745 3809.65332 101.071678 1740.279663 102.067947 28202.904297 102.570381 1674.619507 105.06366 3828.756104 105.070168 40052.042969 107.050629 9046.416016 107.071274 3547.715332 107.079102 4773.067383 107.08577 67699.210938 109.065094 28351.140625 109.10144 97774.054688 110.105545 3036.843994 111.044914 5934.712402 111.073799 4144.310059 111.080467 24177.074219 111.117912 3032.071533 113.061073 8294.916016 113.097313 6194.206055 115.076614 1916.171997 117.071136 6667.90625 117.092644 7907.540039 119.050591 8695.416016 119.085655 48673.296875 120.09008 3478.562744 121.064957 82535.046875 121.101288 38693.550781 122.069221 6328.006836 122.105515 3186.557861 123.044083 2532.757812 123.08049 28137.845703 123.117035 17023.712891 124.080971 20405.783203 125.061127 9577.169922 125.096115 59108.359375 127.075836 11837.549805 127.111832 96155.734375 128.116287 7348.198242 129.070831 4843.196777 131.070328 18442.341797 131.085434 17628.271484 133.06572 8079.463867 133.076874 5660.537598 133.085968 131062.007812 133.101059 40089.457031 134.091034 9392.723633 135.044952 2072.802246 135.080475 39775.613281 135.116776 26505.339844 136.08519 1766.694702 137.061035 2448.616455 137.096298 18039.458984 137.132401 17600.220703 138.136871 1624.266602 139.076828 9113.419922 139.111969 11520.503906 140.108109 2162.968262 141.092667 11134.821289 143.071823 6792.164062 143.085709 11654.168945 143.108215 10142.538086 145.065842 3149.48291 145.101089 24573.568359 146.095306 6675.553711 146.596512 1750.288574 147.080353 29948.542969 147.11673 34797.605469 148.12146 2983.87793 149.096176 34919.769531 149.132568 15021.03125 151.07724 7875.299805 151.111618 25605.576172 151.149246 2433.231201 153.09111 18414.589844 153.128891 8141.583984 155.086945 6130.568848 155.099442 8453.861328 155.10878 10321.773438 155.144943 7482.609375 155.602921 1582.694824 157.088028 6017.921875 157.102951 16754.638672 158.106659 2834.794189 159.080338 17154.863281 159.104095 5277.793457 159.118698 25230.714844 161.096054 19334.417969 161.119995 4450.387207 161.132355 89531.648438 162.135605 12160.291992 163.077499 7570.931641 163.111542 28079.40625 163.150162 7025.033203 164.105499 3276.060547 164.117996 1969.401489 164.607834 2258.928711 165.090927 43078.097656 165.129425 11764.677734 166.095154 1677.941895 167.072281 2700.609619 167.08696 2621.724121 167.094193 2189.152832 167.106461 17922.191406 168.109177 2160.703857 169.088654 3141.85791 169.102905 7575.862305 171.082779 7211.571289 171.103333 9587.463867 171.118637 15894.439453 173.096085 22755.287109 173.1185 6161.433105 173.13472 21141.419922 174.137024 2035.66272 175.078384 2385.168213 175.098236 13281.500977 175.11409 29175.460938 175.148148 18378.8125 176.154236 2056.996826 177.093628 9954.516602 177.114273 51716.699219 177.128586 10557.663086 177.164612 4400.835449 177.615936 1884.690308 178.117401 3849.83252 179.071945 1729.282593 179.109131 14475.900391 179.145477 9233.529297 181.087952 2689.775635 181.102951 2536.728271 181.124969 8811.647461 183.082947 2020.386841 183.103378 9249.145508 183.119186 11689.142578 183.13974 7173.444336 184.075668 7760.59668 185.098618 6948.101074 185.135056 15497.688477 186.138138 1749.560181 187.097992 2900.450195 187.111511 13411.71582 187.148071 14213.285156 188.153397 1713.640991 189.094269 8253.962891 189.11412 28601.402344 189.129684 16524.814453 189.165985 6804.746582 191.106293 13850.711914 191.143204 13626.376953 192.148361 2937.268555 193.107086 2654.008545 193.12468 13736.700195 193.160248 5602.819824 195.103775 4312.792969 195.119736 9525.390625 195.139755 1929.034912 197.095886 15724.097656 197.117966 3695.32959 197.132523 15704.907227 198.101974 3158.29834 198.138718 2463.315918 199.096466 2935.115967 199.113403 10863.174805 199.128555 7992.104492 199.150894 11369.44043 199.629318 3182.699219 201.128052 19431.771484 201.166092 6314.805664 202.133102 2706.202637 203.108765 3006.489014 203.146133 8137.656738 203.180527 3175.570068 205.087814 2035.631836 205.124863 8535.855469 207.102386 3699.820801 207.119934 5416.637207 207.140732 7889.466309 209.098785 6894.781738 209.11911 8837.466797 209.134857 13539.027344 209.153214 1938.235352 210.120987 2358.951172 211.114838 8730.331055 211.133041 3368.399902 211.149261 12496.963867 212.118011 2035.999146 213.097092 2152.883789 213.11235 4217.112793 213.128036 30141.986328 213.16684 8980.066406 214.132904 2617.356445 215.111862 1710.948853 215.143311 35874.316406 215.181702 2236.675781 216.148911 8592.25293 217.161346 6300.599609 217.197891 1887.665649 217.541153 1869.898804 219.121719 2184.841064 219.14061 2764.317627 221.119476 2883.967529 221.138885 12208.423828 221.157349 3238.511475 223.095978 2389.876953 223.114578 8382.802734 223.13382 5792.648926 223.151474 9570.220703 225.130569 10812.166992 225.165359 5074.902344 226.171585 1613.289917 227.130295 27266.923828 227.150696 12244.823242 227.18158 5206.838867 227.20166 4347.553223 228.149048 2058.104492 229.158463 34813.050781 230.165421 6756.986816 231.140823 7302.322754 231.177063 2966.17041 233.13533 3143.696777 233.156998 2851.94873 233.190414 2433.835205 235.151199 10294.404297 237.128967 3456.90332 237.166962 8966.161133 239.143723 28867.886719 239.181244 4310.203125 241.158066 17942.621094 241.198502 2303.951416 242.165085 2267.495605 243.14151 1699.642456 243.154022 2366.820801 243.173996 11168.198242 245.138092 2584.272217 247.150833 2999.381836 247.171997 2254.066895 247.205139 11040.402344 249.166611 5895.213867 249.189102 6532.824219 250.170654 2868.180664 251.146072 8567.348633 251.181717 5902.873535 253.161743 8576.789062 253.19783 3755.939697 254.21344 2837.099609 255.176971 11760.099609 255.214996 2803.826172 257.157013 3614.862793 257.191803 2580.443359 259.171967 3652.538818 261.225311 2906.142578 263.182434 6798.222168 265.16098 12103.025391 265.198303 7931.618652 267.178864 8117.464355 268.183502 2341.468262 269.157135 1814.934692 269.193085 3844.010742 271.177094 2074.494141 273.188202 2642.267578 275.204529 2431.994629 277.1604 2206.692871 277.195221 2051.103516 279.177826 13668.614258 279.209045 2687.868652 280.182098 2309.858398 281.145721 2081.642822 281.189606 34063.804688 282.197388 7434.547363 283.177948 7025.745117 283.209839 21881.337891 285.187927 8064.975098 289.193787 3087.851318 291.172241 2093.400879 291.23291 14305.757812 292.240051 3370.69873 293.214478 2418.846436 295.207397 3806.891113 297.18869 2459.357422 297.220703 2844.528564 299.204437 11073.213867 303.212372 24344.216797 304.219055 7637.87207 305.193024 6631.794434 307.205505 18221.191406 308.212738 3555.37207 309.221802 11058.643555 310.228851 2544.205811 313.223511 2385.219238 317.227234 3257.730957 319.210175 3232.266113 319.246735 8682.451172 321.221313 23046.066406 322.228851 2762.089355 325.216187 15000.083008 326.221954 2682.958252 333.226135 8119.65625 335.236267 1771.042236 337.257629 8666.535156 347.236084 16810.671875 347.277924 2244.251709 348.245483 3485.057129 348.285919 2200.374023 351.231445 6456.192871 353.238892 2839.527832 365.288635 2531.385498 369.232056 3750.269043 371.278015 11960.255859 372.281219 6305.56543 381.232605 2320.250488 389.283295 76173.015625 390.286438 28190.992188 407.246857 5654.692383 407.294312 43035.894531 408.296417 17030.765625 409.266571 7816.798828 417.320923 2712.813232 418.324493 3099.579346 423.242371 2291.055176 425.258911 3100.940918 435.24295 3340.248047 435.325714 14875.600586 437.257751 2183.288818 437.349457 6156.134277 447.346252 19259.371094 448.357025 6730.354492 453.253967 7025.745605 455.277649 2208.254639 469.293732 4867.075684 471.317566 7011.387695 472.321838 2578.424072 493.29895 3207.937744 497.334229 9639.208984 506.349854 2011.015503 509.325775 18758.050781 510.338837 8781.289062 521.328369 2663.656494 525.357849 14280.037109 526.362671 3885.93335 535.344482 5229.257324 536.350708 6244.388184 537.272949 3114.965576 543.370728 7129.396973 553.39679 2235.347168 559.380798 7227.962891 560.388794 3308.314209 561.384644 2774.22168 577.388367 137696.59375 578.391296 73447.210938 579.405518 17762.669922 594.423584 12209.540039 595.372131 115563.929688 595.417725 104581.203125 595.856873 112869.304688 596.412781 58315.894531 596.859497 20066.398438 597.343323 10632.431641 597.433899 19049.023438 1094.349243 2200.443604 END IONS BEGIN IONS TITLE=CCMSLIB00013579093 PEPMASS=595.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Pentahydroxylated bile acid (delta mass 154.1135; sirius atomic difference: 13C, 14H, -1O; buddy atomic difference: 13C, 14H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579093 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579093 SCANS=72 79.05471 14584.325195 80.054947 27909.666016 80.557335 3772.750244 81.066101 2238.161377 81.070442 48207.515625 82.07428 3772.970947 82.208733 1485.139893 83.049614 18551.964844 83.086075 20763.287109 84.046127 1469.071777 85.065338 12670.011719 85.101715 34452.480469 87.044563 49550.652344 89.054939 8091.801758 89.060181 172547.875 90.064354 8673.022461 91.055527 15730.625977 93.070267 47458.253906 94.074341 2610.306396 95.049538 21696.669922 95.085945 58536.945312 96.089729 2324.625977 97.065178 19430.15625 97.1017 26376.792969 99.044403 23322.644531 99.080757 15110.544922 101.060745 3809.65332 101.071678 1740.279663 102.067947 28202.904297 102.570381 1674.619507 105.06366 3828.756104 105.070168 40052.042969 107.050629 9046.416016 107.071274 3547.715332 107.079102 4773.067383 107.08577 67699.210938 109.065094 28351.140625 109.10144 97774.054688 110.105545 3036.843994 111.044914 5934.712402 111.073799 4144.310059 111.080467 24177.074219 111.117912 3032.071533 113.061073 8294.916016 113.097313 6194.206055 115.076614 1916.171997 117.071136 6667.90625 117.092644 7907.540039 119.050591 8695.416016 119.085655 48673.296875 120.09008 3478.562744 121.064957 82535.046875 121.101288 38693.550781 122.069221 6328.006836 122.105515 3186.557861 123.044083 2532.757812 123.08049 28137.845703 123.117035 17023.712891 124.080971 20405.783203 125.061127 9577.169922 125.096115 59108.359375 127.075836 11837.549805 127.111832 96155.734375 128.116287 7348.198242 129.070831 4843.196777 131.070328 18442.341797 131.085434 17628.271484 133.06572 8079.463867 133.076874 5660.537598 133.085968 131062.007812 133.101059 40089.457031 134.091034 9392.723633 135.044952 2072.802246 135.080475 39775.613281 135.116776 26505.339844 136.08519 1766.694702 137.061035 2448.616455 137.096298 18039.458984 137.132401 17600.220703 138.136871 1624.266602 139.076828 9113.419922 139.111969 11520.503906 140.108109 2162.968262 141.092667 11134.821289 143.071823 6792.164062 143.085709 11654.168945 143.108215 10142.538086 145.065842 3149.48291 145.101089 24573.568359 146.095306 6675.553711 146.596512 1750.288574 147.080353 29948.542969 147.11673 34797.605469 148.12146 2983.87793 149.096176 34919.769531 149.132568 15021.03125 151.07724 7875.299805 151.111618 25605.576172 151.149246 2433.231201 153.09111 18414.589844 153.128891 8141.583984 155.086945 6130.568848 155.099442 8453.861328 155.10878 10321.773438 155.144943 7482.609375 155.602921 1582.694824 157.088028 6017.921875 157.102951 16754.638672 158.106659 2834.794189 159.080338 17154.863281 159.104095 5277.793457 159.118698 25230.714844 161.096054 19334.417969 161.119995 4450.387207 161.132355 89531.648438 162.135605 12160.291992 163.077499 7570.931641 163.111542 28079.40625 163.150162 7025.033203 164.105499 3276.060547 164.117996 1969.401489 164.607834 2258.928711 165.090927 43078.097656 165.129425 11764.677734 166.095154 1677.941895 167.072281 2700.609619 167.08696 2621.724121 167.094193 2189.152832 167.106461 17922.191406 168.109177 2160.703857 169.088654 3141.85791 169.102905 7575.862305 171.082779 7211.571289 171.103333 9587.463867 171.118637 15894.439453 173.096085 22755.287109 173.1185 6161.433105 173.13472 21141.419922 174.137024 2035.66272 175.078384 2385.168213 175.098236 13281.500977 175.11409 29175.460938 175.148148 18378.8125 176.154236 2056.996826 177.093628 9954.516602 177.114273 51716.699219 177.128586 10557.663086 177.164612 4400.835449 177.615936 1884.690308 178.117401 3849.83252 179.071945 1729.282593 179.109131 14475.900391 179.145477 9233.529297 181.087952 2689.775635 181.102951 2536.728271 181.124969 8811.647461 183.082947 2020.386841 183.103378 9249.145508 183.119186 11689.142578 183.13974 7173.444336 184.075668 7760.59668 185.098618 6948.101074 185.135056 15497.688477 186.138138 1749.560181 187.097992 2900.450195 187.111511 13411.71582 187.148071 14213.285156 188.153397 1713.640991 189.094269 8253.962891 189.11412 28601.402344 189.129684 16524.814453 189.165985 6804.746582 191.106293 13850.711914 191.143204 13626.376953 192.148361 2937.268555 193.107086 2654.008545 193.12468 13736.700195 193.160248 5602.819824 195.103775 4312.792969 195.119736 9525.390625 195.139755 1929.034912 197.095886 15724.097656 197.117966 3695.32959 197.132523 15704.907227 198.101974 3158.29834 198.138718 2463.315918 199.096466 2935.115967 199.113403 10863.174805 199.128555 7992.104492 199.150894 11369.44043 199.629318 3182.699219 201.128052 19431.771484 201.166092 6314.805664 202.133102 2706.202637 203.108765 3006.489014 203.146133 8137.656738 203.180527 3175.570068 205.087814 2035.631836 205.124863 8535.855469 207.102386 3699.820801 207.119934 5416.637207 207.140732 7889.466309 209.098785 6894.781738 209.11911 8837.466797 209.134857 13539.027344 209.153214 1938.235352 210.120987 2358.951172 211.114838 8730.331055 211.133041 3368.399902 211.149261 12496.963867 212.118011 2035.999146 213.097092 2152.883789 213.11235 4217.112793 213.128036 30141.986328 213.16684 8980.066406 214.132904 2617.356445 215.111862 1710.948853 215.143311 35874.316406 215.181702 2236.675781 216.148911 8592.25293 217.161346 6300.599609 217.197891 1887.665649 217.541153 1869.898804 219.121719 2184.841064 219.14061 2764.317627 221.119476 2883.967529 221.138885 12208.423828 221.157349 3238.511475 223.095978 2389.876953 223.114578 8382.802734 223.13382 5792.648926 223.151474 9570.220703 225.130569 10812.166992 225.165359 5074.902344 226.171585 1613.289917 227.130295 27266.923828 227.150696 12244.823242 227.18158 5206.838867 227.20166 4347.553223 228.149048 2058.104492 229.158463 34813.050781 230.165421 6756.986816 231.140823 7302.322754 231.177063 2966.17041 233.13533 3143.696777 233.156998 2851.94873 233.190414 2433.835205 235.151199 10294.404297 237.128967 3456.90332 237.166962 8966.161133 239.143723 28867.886719 239.181244 4310.203125 241.158066 17942.621094 241.198502 2303.951416 242.165085 2267.495605 243.14151 1699.642456 243.154022 2366.820801 243.173996 11168.198242 245.138092 2584.272217 247.150833 2999.381836 247.171997 2254.066895 247.205139 11040.402344 249.166611 5895.213867 249.189102 6532.824219 250.170654 2868.180664 251.146072 8567.348633 251.181717 5902.873535 253.161743 8576.789062 253.19783 3755.939697 254.21344 2837.099609 255.176971 11760.099609 255.214996 2803.826172 257.157013 3614.862793 257.191803 2580.443359 259.171967 3652.538818 261.225311 2906.142578 263.182434 6798.222168 265.16098 12103.025391 265.198303 7931.618652 267.178864 8117.464355 268.183502 2341.468262 269.157135 1814.934692 269.193085 3844.010742 271.177094 2074.494141 273.188202 2642.267578 275.204529 2431.994629 277.1604 2206.692871 277.195221 2051.103516 279.177826 13668.614258 279.209045 2687.868652 280.182098 2309.858398 281.145721 2081.642822 281.189606 34063.804688 282.197388 7434.547363 283.177948 7025.745117 283.209839 21881.337891 285.187927 8064.975098 289.193787 3087.851318 291.172241 2093.400879 291.23291 14305.757812 292.240051 3370.69873 293.214478 2418.846436 295.207397 3806.891113 297.18869 2459.357422 297.220703 2844.528564 299.204437 11073.213867 303.212372 24344.216797 304.219055 7637.87207 305.193024 6631.794434 307.205505 18221.191406 308.212738 3555.37207 309.221802 11058.643555 310.228851 2544.205811 313.223511 2385.219238 317.227234 3257.730957 319.210175 3232.266113 319.246735 8682.451172 321.221313 23046.066406 322.228851 2762.089355 325.216187 15000.083008 326.221954 2682.958252 333.226135 8119.65625 335.236267 1771.042236 337.257629 8666.535156 347.236084 16810.671875 347.277924 2244.251709 348.245483 3485.057129 348.285919 2200.374023 351.231445 6456.192871 353.238892 2839.527832 365.288635 2531.385498 369.232056 3750.269043 371.278015 11960.255859 372.281219 6305.56543 381.232605 2320.250488 389.283295 76173.015625 390.286438 28190.992188 407.246857 5654.692383 407.294312 43035.894531 408.296417 17030.765625 409.266571 7816.798828 417.320923 2712.813232 418.324493 3099.579346 423.242371 2291.055176 425.258911 3100.940918 435.24295 3340.248047 435.325714 14875.600586 437.257751 2183.288818 437.349457 6156.134277 447.346252 19259.371094 448.357025 6730.354492 453.253967 7025.745605 455.277649 2208.254639 469.293732 4867.075684 471.317566 7011.387695 472.321838 2578.424072 493.29895 3207.937744 497.334229 9639.208984 506.349854 2011.015503 509.325775 18758.050781 510.338837 8781.289062 521.328369 2663.656494 525.357849 14280.037109 526.362671 3885.93335 535.344482 5229.257324 536.350708 6244.388184 537.272949 3114.965576 543.370728 7129.396973 553.39679 2235.347168 559.380798 7227.962891 560.388794 3308.314209 561.384644 2774.22168 577.388367 137696.59375 578.391296 73447.210938 579.405518 17762.669922 594.423584 12209.540039 595.372131 115563.929688 595.417725 104581.203125 595.856873 112869.304688 596.412781 58315.894531 596.859497 20066.398438 597.343323 10632.431641 597.433899 19049.023438 1094.349243 2200.443604 END IONS BEGIN IONS TITLE=CCMSLIB00013579094 PEPMASS=609.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579094 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579094 SCANS=73 79.47892 3107.98999 79.998322 2912.669434 81.070107 9745.714844 84.08107 71286.132812 85.064972 6399.675781 91.054031 3618.893066 93.070259 4283.375488 95.085938 7310.685059 100.075539 4798.786133 102.991234 3234.587402 105.069946 6980.795898 107.085732 10851.322266 109.101135 6313.958008 109.797523 3113.055176 110.060005 3180.143799 115.67971 2925.894043 117.069336 3931.839355 119.085701 12124.495117 121.101402 9443.504883 123.080635 4684.725586 123.115868 4601.230469 125.096611 4569.125 127.086838 22796.353516 128.070694 34378.28125 129.102402 5212.104004 131.085693 5762.177246 133.101471 6536.963379 135.116623 7285.602539 141.172073 3631.557373 143.085541 8837.517578 145.101135 8749.710938 147.116943 9538.818359 156.10228 107679.351562 157.101669 9760.292969 159.116684 13255.457031 161.132782 7565.60498 165.434113 3203.94043 169.101486 5166.175781 171.116867 5546.650879 173.092422 90230.03125 173.128784 27546.546875 175.147995 4329.038086 183.116699 6147.666992 185.132507 12227.308594 187.148651 5585.138672 191.143616 4351.351074 197.132141 7367.850098 199.148026 16146.600586 200.952515 34917.613281 201.163818 7051.675293 209.132782 45318.925781 211.149002 18032.480469 213.163879 35063.332031 215.179489 5595.290527 219.134308 80292.625 223.148483 15293.004883 225.163651 16756.335938 227.14299 34200.226562 227.178604 19482.597656 229.158646 9030.339844 237.164093 11911.911133 239.179688 7337.828125 241.158997 6217.851562 241.194977 12496.092773 243.174606 7074.550293 251.048706 3674.941162 251.180328 4865.035156 255.134354 22160.234375 255.174988 9954.655273 262.922394 4082.121338 263.179413 6385.729004 277.195679 8263.234375 281.189484 3858.108887 293.226776 10612.484375 295.205475 18582.974609 295.240295 8885.648438 301.175934 5576.510742 309.257568 6479.230469 319.242615 93020.53125 336.927277 8029.728027 337.252991 173522.1875 355.264374 6182.266602 483.358185 14100.387695 509.338043 189358.578125 527.346069 5115.784668 537.368713 9918.080078 555.380615 156278.265625 573.390808 38458.132812 591.40387 7904.617188 END IONS BEGIN IONS TITLE=CCMSLIB00013579095 PEPMASS=613.243 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 203.9485; buddy atomic difference: 5C, -4H, 6N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579095 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579095 SCANS=74 51.945339 1934.141846 55.054504 2460.465576 57.069992 2568.235596 59.861515 1877.14502 66.681534 1853.652832 67.05426 2510.999756 70.065079 9811.100586 79.054146 2629.004395 81.069832 4167.796875 83.085304 2258.786865 86.096375 8940.072266 87.815147 1876.392212 91.05407 2836.941406 92.130074 2281.800537 93.069832 7367.116699 95.085281 10407.474609 105.06974 9470.669922 107.085449 10506.950195 108.960274 1994.547607 109.101082 2369.753662 109.852501 2106.64917 113.073051 1777.715088 116.984795 2722.552246 119.085121 9029.12207 119.995766 2457.563477 121.100769 3440.334473 123.116669 3027.265137 125.985954 2295.927734 126.021774 52892.019531 126.03019 3422.358643 131.000046 2885.143066 131.085434 4320.721191 133.101227 8227.521484 143.085052 2268.47876 145.100662 4534.63916 147.116348 3968.774414 155.0 2506.197266 156.92511 1942.875488 157.100906 9037.425781 159.116562 10888.72168 171.116882 8515.06543 174.005997 10926.857422 176.022278 4125.810059 181.014206 2398.833496 183.116425 4821.484375 185.096069 2658.168457 185.132553 9571.859375 187.14827 2442.185059 193.100601 2215.651855 197.132782 4281.069824 199.147964 11291.549805 199.952255 27324.671875 205.014511 2756.538574 208.06427 8402.650391 209.132248 20864.990234 211.148315 3794.599854 213.163467 11437.1875 214.938263 3533.739502 217.015732 3233.934326 217.962936 8208.673828 219.031189 3498.368164 222.967712 7901.248047 225.162903 7650.275879 227.143173 11352.905273 227.178436 3946.380859 231.030807 2578.075928 237.164108 2844.729248 239.180145 3343.887207 241.961639 2987.121826 245.047668 4715.569336 250.004959 3858.479736 255.977188 20129.214844 263.179749 3111.481934 263.983917 13373.095703 269.047089 3365.847412 269.0849 3119.441895 273.988708 3196.957275 277.194885 3177.629639 278.994812 3477.287598 281.047302 3346.542236 281.0849 3207.599121 281.225281 2299.973145 283.02655 3763.463623 283.09845 4160.416504 292.014374 26098.015625 295.062012 2572.968994 297.040253 3195.279053 305.083405 4652.458496 307.02774 3531.044922 307.0979 3637.978516 309.080353 2490.255371 309.114075 4589.032715 319.098267 4078.72583 319.241394 21271.916016 325.040955 2129.922607 325.111176 3177.063232 331.09964 3941.708008 333.041809 7646.978516 333.11499 17913.195312 335.130707 17550.505859 337.075104 2540.500977 337.144043 14481.37207 337.250977 24587.917969 347.055389 2516.67627 350.152222 3735.305908 351.124969 4077.601807 354.079315 2594.291504 355.156158 2498.352295 361.146606 4578.852051 363.162231 7604.345215 365.177277 4045.330322 383.187256 7591.324707 391.155334 11181.853516 393.171753 13081.887695 404.44873 2136.872559 409.169281 3215.246826 411.180634 13864.59375 429.195435 3677.742188 462.266449 68837.710938 480.276489 32198.564453 498.286224 16533.179688 514.155212 15344.717773 516.170471 51929.722656 516.296204 8538.508789 518.187744 11594.283203 532.163757 2926.493408 534.180542 16395.951172 536.196838 28801.511719 554.206055 49089.894531 572.217346 179732.09375 590.227844 17005.511719 595.232544 9318.421875 613.244629 49126.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013579096 PEPMASS=613.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 203.9864; sirius atomic difference: 3C, 4H, 6N, 1O, 2S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579096 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579096 SCANS=75 51.118462 712.092651 52.172756 712.369324 55.054756 1347.532471 56.049992 6281.411621 57.470863 803.788818 60.044941 1256.500244 61.011078 1595.941772 62.370899 727.080811 69.070312 2120.508301 70.065468 61303.382812 70.746796 774.198364 71.06884 1243.983887 72.0811 27344.757812 74.06031 2091.488525 80.754204 822.535767 81.070129 1427.057129 82.512421 993.51062 84.04454 6387.263672 84.080925 2288.625 85.064888 2106.902832 86.096573 90088.359375 87.055443 7559.106445 87.099892 4946.495117 87.10247 953.043945 87.505562 852.921448 88.039429 1532.601074 89.071068 1584.867676 89.91256 941.407959 90.68544 915.700317 93.070038 1436.439697 95.085732 1505.347656 99.080666 803.590149 101.07119 4485.321777 102.055206 4492.193848 104.052948 10388.069336 105.070114 2099.0979 105.211288 841.719238 106.04892 1062.198486 107.085907 2149.887939 109.10144 4135.192871 110.071487 7374.776855 116.070908 6610.296387 117.070259 1321.143188 118.08651 1175.661621 119.085922 1402.29126 120.081123 23731.648438 121.040146 838.83551 121.101601 4409.01416 122.071854 961.430847 123.080704 948.381165 123.544708 900.02594 124.076118 1682.548218 126.022385 58115.402344 127.025902 1613.924927 128.018066 1372.804199 129.102676 4515.84668 130.086517 1489.781982 131.086182 1354.669922 132.10231 5961.345703 133.06102 1767.834229 133.101624 2121.975586 134.082443 1023.641174 135.117203 2144.085449 136.076218 16924.201172 137.060211 7028.904785 139.111832 1297.640991 143.118378 7371.998047 145.101562 5187.548828 146.063675 1070.516968 146.105209 1326.673218 146.11824 1077.541016 147.117218 4428.783203 148.004272 2304.485352 151.112152 1419.1427 153.924347 1022.893799 155.081665 7024.746582 156.077087 1040.77356 157.101334 1825.373901 157.133698 5737.859863 159.091736 4713.83252 159.117126 10187.199219 161.059982 1106.812256 161.132645 4090.179932 164.070816 1083.118896 165.892288 904.034912 166.049286 1024.35022 166.086441 1576.422607 166.347992 956.080933 168.992645 983.706238 169.097321 1978.935913 169.133728 3605.633545 171.112518 9843.583984 173.092484 4486.403809 173.128464 1791.880859 175.112305 1853.406738 177.127533 1035.748047 180.102127 8595.5625 182.081787 1202.059814 183.076492 1161.393677 183.149963 3801.279297 185.128143 9184.87207 185.165619 4063.726318 186.089249 996.84668 187.071579 1015.522034 187.107864 7842.976074 187.144363 1776.321411 195.088547 874.351746 197.129669 4863.558594 198.088699 1008.213257 199.108627 1745.904419 199.148682 8422.370117 199.181396 5451.488281 200.103668 3816.303467 200.139908 1394.841187 200.15242 1290.045288 201.124161 6288.751953 208.064285 21508.173828 209.132858 18383.494141 210.136566 2272.673584 211.146286 2185.609863 212.103516 4076.952393 212.151505 1058.518433 213.087723 4317.930664 213.124222 2052.414062 213.164429 9602.398438 214.119186 1768.992432 214.168167 1925.485474 215.103012 981.675476 215.139236 23265.771484 215.179138 1451.353516 216.14241 2140.285889 217.118469 9626.408203 219.148376 1060.311768 222.079834 1065.917358 223.107986 7885.10498 223.148499 4225.32666 225.163818 5339.785156 226.08168 1245.185547 227.143372 24907.8125 227.179382 9735.703125 228.134964 1696.696777 228.146576 2117.005371 229.118591 2258.616699 229.155258 10718.838867 230.11351 1007.01062 230.158463 5224.595703 233.165054 1385.573364 239.17955 1543.599609 241.159225 6977.739258 241.194794 6606.925293 242.150299 2127.06543 242.198395 1126.517334 243.134262 1777.329712 243.174377 1895.421387 244.166046 1071.37561 249.12439 2192.457275 249.161987 1310.059204 251.180206 1264.899536 255.174667 1578.231689 261.559723 1077.33313 264.184418 1000.593079 265.069763 9593.703125 265.159454 1376.352417 266.07254 1156.1521 267.175171 1405.770386 268.028168 1533.113037 268.16629 1941.86853 270.109009 4162.346191 271.140015 1898.661377 272.160675 10513.371094 273.163879 1032.948975 274.201477 1775.219482 277.195129 1130.356689 281.190552 1252.796021 284.197174 1511.446167 286.139862 1935.114868 295.20578 1993.841919 295.242584 2167.013428 296.196442 3208.939209 300.154785 1615.047729 303.170868 1995.548706 309.25882 2059.837646 314.171631 1024.20874 314.208099 1230.122803 319.242371 39262.773438 320.245239 10356.504883 337.252838 90794.90625 338.255951 20151.605469 352.156982 1447.036865 354.173187 2186.564209 355.26358 5116.828125 366.174408 1400.699829 370.162292 1116.763794 371.12796 2050.755127 371.184021 2139.94458 379.154266 1102.379028 399.260071 1334.924805 462.2677 173075.234375 463.270874 52580.816406 464.264496 8763.374023 480.278015 53529.726562 481.281647 18172.953125 482.278625 1647.902466 498.289154 18819.625 499.292908 6338.524902 500.296204 1110.880127 613.295715 1248.832642 613.351929 1399.118164 748.696411 1093.402832 996.778625 1165.552856 1087.098877 1090.369629 END IONS BEGIN IONS TITLE=CCMSLIB00013579097 PEPMASS=613.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579097 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579097 SCANS=76 52.160133 1298.633911 55.054737 8002.300781 56.049953 71534.484375 59.049625 1884.340332 67.054535 9969.837891 69.033699 2211.397949 69.070053 8705.667969 70.065376 6622.73877 71.04937 11166.365234 73.02861 25988.279297 73.065002 8201.120117 79.054428 15071.666016 80.054543 9890.716797 81.033562 10224.313477 81.07003 22923.054688 83.049164 8879.416016 83.085434 1596.420532 84.044434 7846.980469 84.080864 2813.451172 85.028694 2815.223389 85.06485 11715.040039 86.096588 6802.884766 87.044136 35007.003906 88.021553 27496.921875 88.039276 2664.689453 89.059746 102471.71875 90.037193 4136.580566 90.063255 2423.872559 91.054123 10642.943359 93.069923 24053.703125 95.04895 8475.314453 95.085464 22745.929688 97.064941 7511.115234 97.101204 1993.181763 99.043854 2095.448486 99.080353 1654.191528 100.075798 2726.262207 101.059784 2417.162842 102.067757 11504.579102 103.038506 5607.211426 104.99247 2858.342041 105.06987 17357.779297 106.376526 1624.447876 107.049393 2169.977783 107.085457 26976.144531 109.064667 2405.82959 109.101089 11018.832031 111.08036 2883.128418 113.0597 22723.486328 115.075539 2564.612061 116.414894 1686.069946 117.070099 7501.222656 117.090805 3347.493652 119.085335 15946.617188 121.064728 3276.7229 121.100784 13442.772461 122.026672 2264.281494 122.387032 2474.965576 123.08036 14007.038086 123.116661 8043.850586 124.080795 6809.527344 125.096016 11472.335938 126.021721 2094.573242 126.054848 43320.9375 127.058395 2903.702148 127.075256 1732.206055 131.070724 3083.54126 131.085556 22623.443359 133.085922 50784.101562 133.100876 19029.675781 134.026962 197649.109375 134.089035 1816.326172 135.080185 2737.128906 135.116791 13004.996094 136.042709 7536.896973 137.063324 1928.956421 137.095627 3560.077393 138.054932 38864.542969 139.058044 2094.131104 142.93869 3801.923096 143.085541 8200.551758 144.065475 10088.324219 144.076157 2339.782959 145.100967 18358.146484 145.735184 2063.257324 146.094345 2332.739258 147.116974 13840.316406 149.096344 3806.184082 149.132446 6658.55957 151.075516 1842.432983 151.111969 2416.490723 155.086716 4965.201172 155.097687 2590.413086 157.100571 13604.743164 159.116486 24605.123047 160.04245 22416.298828 161.096268 1844.581299 161.132309 11268.433594 163.11145 2791.868896 165.090652 3236.271973 166.088821 2210.111084 168.065735 13811.151367 169.100937 11043.985352 171.117447 10537.500977 173.096161 2265.618896 173.132645 13924.37207 175.097031 1782.307739 175.111511 7208.240723 175.148193 3468.164062 177.06868 4172.756348 177.112457 16582.011719 177.125305 1852.145752 181.100967 2650.09082 183.116623 9737.662109 185.097015 2200.589844 185.132629 12330.706055 186.075974 12880.930664 186.119125 1672.627319 187.11145 2991.047852 187.14769 8777.983398 188.102844 1841.967896 189.127502 2675.525879 189.163254 2195.223145 195.118622 3001.204102 197.132812 2841.9646 199.132538 2735.676514 199.148163 19547.771484 201.163651 10941.03125 203.143265 1927.761108 204.067886 3024.65918 204.086792 43021.257812 205.091034 7915.885254 209.11377 2926.467285 209.132584 41926.640625 211.148453 15452.166016 213.126953 2015.308838 213.163742 26184.101562 214.167557 2227.791016 215.179214 6638.95752 218.099121 2077.718506 221.136749 2945.681152 223.074722 170702.53125 223.147842 13825.589844 224.078125 2136.156982 225.163498 19492.621094 227.143448 32494.314453 227.179092 15678.591797 229.157944 13116.302734 235.148972 2503.766113 237.164139 10406.672852 238.005783 3591.280273 239.180328 4085.729248 241.157974 8663.107422 241.195511 3417.730225 243.173935 8061.052734 249.162781 2811.169434 251.178497 3891.621094 253.195343 3913.106934 255.17453 9059.500977 263.179443 3498.920654 277.194702 7288.248535 279.210999 2910.35376 281.190796 2058.439697 281.226654 1955.437622 283.175537 2064.628418 283.20462 2866.773682 291.211945 2357.380127 293.227692 3800.73877 295.136169 2574.719727 295.204773 18240.460938 295.237823 4050.56543 299.137512 14220.424805 305.114624 2994.563232 309.255707 3934.939453 313.085022 2416.322754 319.241913 56814.316406 320.244995 3286.723877 337.252258 105742.125 338.25592 7119.18457 355.263031 2647.252686 356.265747 2303.379883 365.284607 8748.898438 373.105316 8084.651367 383.294678 9015.53418 391.211517 2989.066162 394.27478 4014.945068 433.127106 3523.04834 438.302002 7278.820312 447.344818 8487.267578 458.270081 7843.59082 553.166138 3081.566895 554.250366 1992.408325 559.238708 1865.15564 559.319702 52522.324219 560.323547 7576.449707 571.267334 2269.489746 577.330383 22409.0625 578.325012 2224.206299 595.340576 15629.161133 612.287231 10031.74707 613.186523 6405.165527 613.354797 74494.65625 614.350647 8289.441406 END IONS BEGIN IONS TITLE=CCMSLIB00013579098 PEPMASS=613.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 204.0872; sirius atomic difference: 14C, 14H; buddy atomic difference: 11C, 12H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579098 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579098 SCANS=77 53.16684 1219.275635 54.496368 1043.009521 55.054977 2411.621094 61.934219 1129.493774 67.054832 2682.284424 69.070465 2239.2229 70.065605 1477.688843 71.08606 1424.215454 79.054924 2814.05127 81.070099 14368.849609 83.049896 2215.580566 83.085991 2689.536865 85.065529 3163.467285 86.097206 1787.368652 90.149445 1410.560059 91.054672 2248.377441 93.070801 9775.510742 95.049889 1361.03894 95.086533 16063.399414 97.065361 2154.265137 97.101822 2027.345215 99.044373 1511.857666 99.081108 2114.272461 105.07103 6990.165039 107.086777 11430.456055 107.913689 1276.115601 109.065712 1851.450073 109.102493 16449.402344 110.280739 1334.519531 119.086754 8044.819824 121.085846 1230.128418 121.101295 12504.331055 123.081802 2598.522217 123.118073 5674.144043 125.060951 1576.114868 125.097137 3157.879883 126.022041 56375.789062 128.01918 1959.496094 131.087372 5305.05957 133.102997 10325.850586 135.118683 8175.351074 137.061325 1852.420288 137.098724 1366.767822 143.071579 1648.091553 145.091019 3801.798584 145.101212 53150.351562 146.105957 4511.845703 147.116806 15405.662109 149.097 2558.792236 149.132385 18236.017578 153.093048 2085.811279 157.102509 5538.607422 157.611526 1348.617676 159.116867 18802.882812 161.098755 1570.23999 161.132675 11536.280273 163.150238 6947.461914 165.092545 2301.934326 169.103348 1770.544189 171.119141 6657.476562 173.098755 1725.525391 173.135025 6101.520996 175.149765 2275.700684 176.214523 1375.641846 177.128723 1728.466553 177.165115 1664.190063 179.108551 2402.000977 180.103531 2085.357666 183.119141 2566.408447 184.030502 11018.647461 185.098114 2742.473145 185.135223 8023.62793 187.114761 1874.873901 187.150314 2329.098389 189.130081 2095.627441 189.165359 1672.8927 193.124832 1968.672852 195.119476 1956.654663 197.135406 3008.794678 199.1483 13109.84668 200.15329 2345.747559 201.16687 9336.295898 202.083847 12500.519531 202.168793 1523.562866 208.063736 16900.521484 209.135742 18571.193359 210.138077 2605.477539 211.151352 5402.665039 213.163727 15248.524414 214.16925 2405.064941 215.179062 13661.005859 216.184311 1942.884033 223.151535 3201.691406 225.167221 6877.92041 227.143784 22642.962891 227.182678 12407.258789 228.149551 2610.175537 228.184692 2709.57666 229.161713 6439.577148 237.168335 2112.111084 239.183502 1750.279907 241.162201 6419.349121 241.198547 6324.303223 241.903931 1512.833862 245.157639 6750.663086 247.171722 2203.096436 248.098557 2037.504639 251.181351 2115.62915 253.198425 2542.300537 255.177856 7872.478027 255.214874 2463.647705 256.18222 2220.817627 259.1716 2120.075684 269.192474 2114.602051 273.187836 1926.951904 293.227173 2165.982666 295.20697 2080.446777 295.245941 2151.676758 299.204193 5343.182617 309.223511 7803.911621 309.256653 148732.484375 310.227478 2608.232666 310.260376 35300.789062 311.265808 4930.52002 313.151306 25114.208984 315.198578 2104.715576 319.241608 43714.347656 320.245819 12431.785156 321.252838 1745.720337 325.152435 10814.227539 327.273376 2765.083252 328.274963 1997.764404 335.239777 3835.807129 337.215393 4907.771973 337.251801 106949.007812 338.254852 28006.804688 355.262909 119389.296875 356.266205 30136.265625 357.277374 6522.950195 373.273499 115607.3125 374.277557 31185.626953 378.161255 6513.110352 391.284576 35665.191406 392.253571 6013.248047 392.293488 6942.355957 392.749878 4478.787109 400.740845 1753.341064 401.255341 2506.792725 409.242554 1460.892822 410.265137 7092.866211 410.767181 2527.981445 445.212158 8465.499023 447.357025 6654.590332 448.358002 1767.867676 462.26712 145497.109375 463.209778 3009.368164 463.271179 58078.117188 464.278687 12336.020508 480.278137 57073.785156 481.28064 20089.6875 482.286652 5166.227539 498.288818 31793.361328 499.291962 15954.689453 516.297607 15659.957031 517.309692 6311.798828 533.333191 2483.327881 571.659546 1543.200928 614.362671 1548.366333 615.322327 3286.369385 714.370728 1715.880005 835.490173 1930.252808 1170.653442 1764.814087 END IONS BEGIN IONS TITLE=CCMSLIB00013579099 PEPMASS=613.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579099 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579099 SCANS=78 63.980019 1146.984253 67.054375 3137.56665 76.885544 1525.286011 79.054077 6684.738281 81.069878 15116.625977 83.04882 1739.765015 83.084976 1873.248291 85.064491 6354.335449 85.198891 1154.517822 86.095924 1906.917725 87.35508 1452.619995 90.861427 1689.519653 91.053703 6721.608398 93.069748 11341.191406 93.074814 2026.474243 95.085533 14260.164062 99.043495 9519.304688 99.080345 1617.905518 101.059273 9608.620117 105.069778 14989.883789 107.085609 35676.90625 108.010635 1484.469116 108.088387 2270.498779 109.101212 13196.44043 112.18145 1554.852417 115.07515 2154.344238 117.06955 3412.942627 119.08551 18693.810547 121.094223 1369.838501 121.101089 23345.730469 121.694016 1279.159302 122.104645 1897.164673 123.080261 3290.124268 123.116119 7236.112793 125.095543 2558.136475 126.021904 38350.886719 128.017303 1814.264404 131.085693 16107.837891 133.101212 26628.042969 134.10495 1964.381226 135.080856 1883.604126 135.116638 18279.96875 137.095871 2221.569336 137.325882 1754.924438 139.074783 1531.83252 143.085373 3216.195068 145.101181 29705.275391 146.104492 2363.221191 147.106171 2432.712158 147.116821 42321.210938 148.119781 3234.833252 149.09549 5522.386719 149.132065 7501.228516 151.111328 8893.538086 153.089478 4735.922852 157.100723 10149.765625 159.116669 50207.933594 160.119675 7940.708984 161.132416 42494.890625 162.134979 5083.33252 163.112061 4908.003906 163.146942 1717.448975 165.126892 2021.277466 167.068619 1770.672974 167.106506 7502.007324 169.002045 1502.860474 169.100616 7017.015137 171.116364 10555.833984 172.194946 1463.470947 173.132431 15196.207031 174.136368 1360.213989 175.111176 2280.984375 175.148361 11626.862305 177.127563 13539.473633 178.130951 2477.61792 179.142029 2046.42981 180.101532 2724.881836 181.121979 6480.317383 183.116776 6328.944824 185.132584 15936.168945 187.11171 2669.224854 187.147842 11613.370117 189.127197 6466.061523 189.163147 2680.176025 193.121582 7294.446777 195.138138 15623.46875 197.132904 3399.890381 199.112259 2165.651367 199.148087 22305.603516 200.151505 2988.974854 201.163391 7121.418945 203.143387 1842.485962 205.121689 2540.945312 207.138046 18419.107422 208.06369 12276.117188 208.141037 2997.37915 209.132126 26201.173828 209.152679 8166.503906 210.136963 2953.671143 211.148087 21510.599609 212.151031 5883.121094 213.130554 1999.239868 213.163864 43847.136719 214.167053 8266.625977 215.178802 8533.104492 215.26355 1473.59668 217.157501 1836.740967 221.153214 11551.601562 223.148819 3124.207275 223.168808 15979.808594 225.163727 16330.988281 226.166031 2492.225586 227.143112 34015.644531 227.17807 19060.482422 228.145737 2784.988037 228.18248 2982.259766 229.158401 12111.15332 230.160706 2471.47168 231.174179 39084.949219 232.176819 6022.535645 233.153549 2566.668457 233.187088 2337.689209 235.168304 8304.425781 237.16304 3441.414795 239.176682 1790.050415 241.157928 5925.106445 241.194931 12299.907227 243.172485 8596.428711 244.17659 2624.12793 245.153229 25782.15625 245.178253 1665.943848 245.189575 2824.038818 246.157059 2861.498535 247.168762 62801.984375 248.172363 12574.831055 249.184601 5977.086914 255.173996 2887.647217 255.21051 6931.712402 259.169006 23115.09375 260.172729 3706.28833 261.184235 41722.972656 262.187897 8088.505859 269.188751 1947.060913 273.183197 10019.475586 277.193878 2885.052979 279.210144 2357.472412 295.205627 3311.427979 295.239563 2082.304199 296.209351 1694.533325 299.199829 2825.213867 313.214417 1997.82605 314.218384 2386.449463 319.241272 56128.453125 320.244873 14716.157227 335.238129 2315.610107 337.251831 106393.351562 338.255493 32380.035156 355.262787 420419.875 356.266144 115808.609375 357.268158 16164.988281 373.273438 746777.3125 374.276917 217171.484375 375.279449 30092.363281 391.284607 11521.269531 392.286957 2361.749023 447.348724 11161.962891 448.351196 2570.205566 462.266998 136248.578125 463.270599 47272.824219 464.269501 13249.902344 480.278534 53504.113281 481.281036 16791.923828 482.278656 3531.718506 498.287506 33205.429688 499.292572 14287.397461 500.287079 3031.153809 516.297913 15164.00293 517.302063 3201.875977 533.3255 3122.3125 534.339417 1882.42627 669.271118 1712.155029 754.529663 1784.689209 1018.768982 1950.213623 1023.128784 2034.8302 1161.7146 1885.440552 END IONS BEGIN IONS TITLE=CCMSLIB00013579100 PEPMASS=595.374 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 186.0787; sirius atomic difference: 11C, 10H, 2N, 1O; buddy atomic difference: 11C, 10H, 2N, 1O; spectral library match to CCMSLIB00006582289, Trp-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579100 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579100 SCANS=79 55.054691 16362.865234 57.070419 10876.842773 57.75172 5297.419434 61.637188 8264.212891 64.900955 6295.055176 67.05455 49739.734375 69.070221 27083.527344 76.618324 6213.970215 79.05442 45715.566406 81.069954 131831.09375 83.049232 6768.737793 83.08567 42326.640625 84.081039 7243.222168 85.064857 82506.945312 89.059708 34937.257812 90.649467 6915.338867 91.054184 52280.867188 93.069908 94400.515625 95.085602 175693.71875 97.064667 12936.578125 97.101105 26956.34375 97.150246 5904.405762 99.08062 14622.157227 100.075615 212117.234375 105.069878 151201.65625 107.085556 198589.53125 108.089264 10818.256836 109.064857 9707.482422 109.101166 130834.671875 111.080551 38801.273438 117.069832 37952.890625 118.064911 31651.583984 119.085487 164659.359375 121.101181 131637.703125 123.080269 79828.054688 123.11657 60135.640625 125.096199 94173.570312 129.070496 21190.263672 130.065125 196135.65625 130.729233 6209.036133 131.085419 135632.109375 132.080627 90642.898438 133.085236 13328.380859 133.101105 127277.617188 135.080353 10937.597656 135.116852 97557.21875 137.096008 28063.78125 142.065079 7367.332031 143.085419 95292.851562 144.080627 116767.507812 145.101196 154687.84375 146.060074 404997.90625 147.116791 145001.609375 149.095993 31249.679688 149.132523 46375.867188 151.112274 12320.349609 155.08551 45658.898438 157.101212 133031.21875 159.091751 1030634.125 159.116425 205061.671875 160.076004 8595.961914 160.095856 45857.597656 160.1203 8653.548828 161.107239 9973.308594 161.132431 134022.71875 163.112 32411.623047 163.148575 15562.513672 165.12767 13255.930664 169.101105 83655.851562 170.060349 49034.582031 171.116776 139703.4375 173.13208 99861.96875 175.111923 74725.695312 175.1483 64668.117188 177.127579 27485.728516 181.101242 49188.667969 183.116547 83490.359375 185.095642 9418.770508 185.132278 164765.078125 187.086029 47733.851562 187.112152 43643.875 187.147705 70536.859375 188.070587 5124703.0 189.073959 243524.625 189.12735 42549.816406 189.163254 15952.580078 191.142731 13591.244141 195.117188 37209.933594 196.123276 7690.521973 197.132309 80493.632812 199.109833 7113.164062 199.148041 235312.75 200.150894 9433.083008 201.126312 16061.117188 201.164062 74813.015625 203.143219 33216.003906 205.097214 2413143.25 206.101135 90912.140625 207.114716 15212.745117 209.132523 606688.3125 210.136292 28644.876953 211.128571 7810.515625 211.148209 196460.546875 212.151855 9951.201172 213.102875 10915.289062 213.130219 11487.630859 213.163849 406124.875 214.167496 11732.052734 215.143448 29760.882812 215.179291 54750.535156 217.159088 14416.442383 223.148087 178526.953125 224.153061 10577.750977 225.164154 184353.25 226.166946 13612.25293 227.143417 410120.90625 227.178864 299081.6875 228.146912 30651.896484 228.182983 16025.261719 229.158844 171585.265625 231.174362 39360.074219 235.148895 31884.041016 237.163651 165465.96875 238.168457 8577.498047 239.179718 89147.476562 241.133255 35365.726562 241.158569 85256.625 241.195084 119497.429688 242.198212 10464.93457 243.113602 25651.0 243.173676 88834.476562 244.17894 7352.814453 245.189926 13288.799805 249.165344 63576.378906 251.179016 42546.707031 253.157913 10399.791992 253.19574 49833.324219 255.174332 146601.3125 255.212799 7620.891602 256.177307 11672.258789 257.18988 9969.699219 259.107391 11605.344727 263.178802 88612.585938 265.196472 26508.820312 267.175476 10393.022461 269.189941 27374.333984 277.193878 65035.132812 278.091858 8946.139648 279.2099 32195.050781 281.162872 10841.881836 281.190369 36442.183594 283.205139 29144.333984 287.138519 237936.53125 291.210541 25426.085938 293.225708 121043.523438 294.232269 11744.369141 295.205109 201292.609375 295.241516 94178.460938 296.208954 14820.009766 296.245056 11661.463867 309.219757 43915.074219 309.256897 103419.007812 311.237274 12654.939453 313.152832 10044.485352 317.226166 9848.026367 319.241821 963384.9375 320.2453 93554.429688 327.170837 34592.40625 335.23465 15517.219727 337.252289 1962644.5 338.255493 210476.65625 353.187042 12850.80957 355.26297 65373.722656 385.228638 15541.904297 447.346985 11674.569336 495.336456 68870.796875 513.350769 9598.824219 523.328979 37342.8125 529.299316 6691.737793 541.342346 990881.3125 542.345459 153296.9375 559.351807 104269.46875 560.36145 10888.603516 570.724304 6927.083008 577.363892 13391.256836 595.437256 6928.671387 613.828552 7415.280273 END IONS BEGIN IONS TITLE=CCMSLIB00013579101 PEPMASS=613.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579101 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579101 SCANS=80 63.980019 1146.984253 67.054375 3137.56665 76.885544 1525.286011 79.054077 6684.738281 81.069878 15116.625977 83.04882 1739.765015 83.084976 1873.248291 85.064491 6354.335449 85.198891 1154.517822 86.095924 1906.917725 87.35508 1452.619995 90.861427 1689.519653 91.053703 6721.608398 93.069748 11341.191406 93.074814 2026.474243 95.085533 14260.164062 99.043495 9519.304688 99.080345 1617.905518 101.059273 9608.620117 105.069778 14989.883789 107.085609 35676.90625 108.010635 1484.469116 108.088387 2270.498779 109.101212 13196.44043 112.18145 1554.852417 115.07515 2154.344238 117.06955 3412.942627 119.08551 18693.810547 121.094223 1369.838501 121.101089 23345.730469 121.694016 1279.159302 122.104645 1897.164673 123.080261 3290.124268 123.116119 7236.112793 125.095543 2558.136475 126.021904 38350.886719 128.017303 1814.264404 131.085693 16107.837891 133.101212 26628.042969 134.10495 1964.381226 135.080856 1883.604126 135.116638 18279.96875 137.095871 2221.569336 137.325882 1754.924438 139.074783 1531.83252 143.085373 3216.195068 145.101181 29705.275391 146.104492 2363.221191 147.106171 2432.712158 147.116821 42321.210938 148.119781 3234.833252 149.09549 5522.386719 149.132065 7501.228516 151.111328 8893.538086 153.089478 4735.922852 157.100723 10149.765625 159.116669 50207.933594 160.119675 7940.708984 161.132416 42494.890625 162.134979 5083.33252 163.112061 4908.003906 163.146942 1717.448975 165.126892 2021.277466 167.068619 1770.672974 167.106506 7502.007324 169.002045 1502.860474 169.100616 7017.015137 171.116364 10555.833984 172.194946 1463.470947 173.132431 15196.207031 174.136368 1360.213989 175.111176 2280.984375 175.148361 11626.862305 177.127563 13539.473633 178.130951 2477.61792 179.142029 2046.42981 180.101532 2724.881836 181.121979 6480.317383 183.116776 6328.944824 185.132584 15936.168945 187.11171 2669.224854 187.147842 11613.370117 189.127197 6466.061523 189.163147 2680.176025 193.121582 7294.446777 195.138138 15623.46875 197.132904 3399.890381 199.112259 2165.651367 199.148087 22305.603516 200.151505 2988.974854 201.163391 7121.418945 203.143387 1842.485962 205.121689 2540.945312 207.138046 18419.107422 208.06369 12276.117188 208.141037 2997.37915 209.132126 26201.173828 209.152679 8166.503906 210.136963 2953.671143 211.148087 21510.599609 212.151031 5883.121094 213.130554 1999.239868 213.163864 43847.136719 214.167053 8266.625977 215.178802 8533.104492 215.26355 1473.59668 217.157501 1836.740967 221.153214 11551.601562 223.148819 3124.207275 223.168808 15979.808594 225.163727 16330.988281 226.166031 2492.225586 227.143112 34015.644531 227.17807 19060.482422 228.145737 2784.988037 228.18248 2982.259766 229.158401 12111.15332 230.160706 2471.47168 231.174179 39084.949219 232.176819 6022.535645 233.153549 2566.668457 233.187088 2337.689209 235.168304 8304.425781 237.16304 3441.414795 239.176682 1790.050415 241.157928 5925.106445 241.194931 12299.907227 243.172485 8596.428711 244.17659 2624.12793 245.153229 25782.15625 245.178253 1665.943848 245.189575 2824.038818 246.157059 2861.498535 247.168762 62801.984375 248.172363 12574.831055 249.184601 5977.086914 255.173996 2887.647217 255.21051 6931.712402 259.169006 23115.09375 260.172729 3706.28833 261.184235 41722.972656 262.187897 8088.505859 269.188751 1947.060913 273.183197 10019.475586 277.193878 2885.052979 279.210144 2357.472412 295.205627 3311.427979 295.239563 2082.304199 296.209351 1694.533325 299.199829 2825.213867 313.214417 1997.82605 314.218384 2386.449463 319.241272 56128.453125 320.244873 14716.157227 335.238129 2315.610107 337.251831 106393.351562 338.255493 32380.035156 355.262787 420419.875 356.266144 115808.609375 357.268158 16164.988281 373.273438 746777.3125 374.276917 217171.484375 375.279449 30092.363281 391.284607 11521.269531 392.286957 2361.749023 447.348724 11161.962891 448.351196 2570.205566 462.266998 136248.578125 463.270599 47272.824219 464.269501 13249.902344 480.278534 53504.113281 481.281036 16791.923828 482.278656 3531.718506 498.287506 33205.429688 499.292572 14287.397461 500.287079 3031.153809 516.297913 15164.00293 517.302063 3201.875977 533.3255 3122.3125 534.339417 1882.42627 669.271118 1712.155029 754.529663 1784.689209 1018.768982 1950.213623 1023.128784 2034.8302 1161.7146 1885.440552 END IONS BEGIN IONS TITLE=CCMSLIB00013579102 PEPMASS=618.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 209.0821; sirius atomic difference: 14C, 11H, 1N, 1O; buddy atomic difference: 14C, 11H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579102 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579102 SCANS=81 79.054092 5602.735352 81.069908 11118.249023 83.060287 13876.491211 83.08577 4130.070801 93.044487 7303.992188 93.07016 9263.067383 95.060326 8005.199707 95.085258 10067.336914 104.637489 3222.527344 105.069817 9484.447266 107.085274 12443.810547 109.101273 8460.376953 110.071457 128913.882812 119.085396 13349.960938 121.101089 9602.099609 123.080185 5752.061523 123.091331 12720.183594 125.095627 6232.775879 131.085266 8742.569336 133.101044 12807.265625 135.116852 5573.899902 138.102829 53460.785156 139.049805 4574.677734 143.085571 6596.779297 145.101105 11492.507812 147.117203 4644.51416 148.758392 3423.686035 154.061264 35463.246094 156.07695 44650.558594 157.101227 10596.90332 159.116653 13526.646484 161.132233 9880.198242 167.081863 7225.907715 169.101028 4031.064453 171.116608 6405.851562 173.132492 7721.5 175.111191 4919.45752 182.092743 339033.84375 183.116669 5610.958008 184.108246 10924.03125 185.132141 9534.03418 187.149277 4973.602051 197.133652 4041.761963 199.148178 12265.762695 200.066757 38614.0625 201.163803 7921.441406 203.143387 5518.339844 209.132996 25973.679688 211.148209 15641.647461 213.16362 18722.367188 222.12085 4445.121094 223.148468 12421.146484 225.164261 16367.811523 227.143967 18943.998047 227.179947 11506.114258 228.098206 571677.3125 229.159531 5745.779297 237.163986 11147.089844 239.179901 5526.756836 241.159012 3999.179932 241.195496 4299.599609 243.174362 7309.459961 249.163376 5535.037598 251.181183 4660.683105 255.174744 9996.967773 263.180176 7058.582031 264.135559 5264.566406 277.194885 4450.515137 293.227661 6378.601562 295.206207 27283.46875 295.238312 7047.448242 309.25589 5293.695312 317.225433 4166.522949 319.24295 53594.679688 337.252899 85082.210938 355.264648 6330.416016 487.768829 3846.584717 502.342529 8241.449219 518.338684 24368.552734 546.337341 10834.974609 564.256775 2673.002441 564.343933 187546.359375 582.354675 186122.953125 600.364868 112953.890625 618.379456 244044.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013579103 PEPMASS=631.307 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Tetrahydroxylated bile acid (delta mass 206.0185; sirius atomic difference: 7C, 6H, 6N, -2O, 2S; buddy atomic difference: 6C, 2H, 6N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579103 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579103 SCANS=82 65.125801 1383.760864 66.55835 1286.468384 69.973221 1507.30249 70.065414 22060.179688 72.080948 10070.304688 81.069824 2196.443604 84.044678 5563.900879 84.08091 10193.005859 86.096588 25826.621094 95.085632 2294.911377 105.069809 2209.365967 107.08535 2877.180908 110.071259 6143.237793 116.070923 1771.421021 120.080826 7164.779785 121.101547 1940.680054 122.026848 15974.008789 129.101944 8252.829102 129.720413 1566.429199 133.10112 1797.195801 136.075195 2373.550537 145.101364 2609.365967 149.096161 2076.318604 151.983429 22257.638672 153.999771 5964.915527 159.116501 3448.659912 162.054947 2121.618408 171.116806 2088.678955 173.130524 1792.622681 177.126389 1690.814087 177.998734 2662.214844 183.116043 2401.684326 187.110992 1606.729858 187.146393 1556.08374 191.943573 1434.552246 195.026016 5452.408203 196.028015 1503.102539 197.130997 1589.861816 199.1483 7288.949219 202.082245 1464.920532 209.132309 16873.078125 211.147903 3531.328613 213.163193 6401.644531 215.141068 1751.118774 220.016739 1331.19751 223.148193 2981.789551 225.164597 2861.71167 227.143265 6238.260254 227.17894 3175.156982 229.157867 5358.542969 237.165085 1542.856812 241.031174 40702.539062 255.17276 1674.912598 263.179077 2375.500488 295.206299 5742.323242 317.225555 1765.580444 319.241791 14998.25 330.146851 1534.335693 335.236694 5956.260742 337.252136 24240.507812 338.255768 3021.789307 369.219482 2231.371826 429.338104 1849.082153 456.255524 2955.038818 473.784882 1471.032959 577.275757 11011.040039 595.286438 3180.980957 613.301453 1867.637207 623.982971 1729.411987 631.307068 2932.446533 END IONS BEGIN IONS TITLE=CCMSLIB00013579104 PEPMASS=639.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 230.0067; sirius atomic difference: 4C, 2H, 6N, 6O; buddy atomic difference: 16C, -2H, 4N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579104 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579104 SCANS=83 65.758408 956.649963 70.065445 12202.862305 72.081589 7123.152832 79.096146 1325.070435 81.070389 1125.956177 86.096466 11507.250977 87.551613 1249.007446 102.055611 1237.727661 119.08712 1368.022095 119.80101 1350.996216 120.082123 1883.097168 125.764946 1188.687744 126.022064 28617.291016 133.102707 1478.938232 147.117477 1347.19519 157.102066 1341.266235 159.118866 5796.90332 161.133286 1671.794678 166.087952 2524.271484 167.092712 1249.409912 180.103683 1536.385376 183.117905 1194.055176 185.134018 1766.053467 186.125793 1544.811279 189.16507 1401.362549 199.15126 5367.892578 208.063583 11994.780273 209.132629 8910.910156 211.150803 1904.477295 213.165802 5281.063965 215.143387 1347.641846 225.165771 1732.362305 227.142761 8968.920898 227.181763 1686.783081 229.15834 2215.406738 241.196854 1729.893555 249.02565 1332.17041 253.159348 1453.815186 294.235443 1332.849976 295.211273 1556.747559 295.244293 2121.768799 301.158356 1270.465332 317.23053 2663.198975 319.240845 13592.208008 320.250214 2126.080811 335.23587 14446.439453 336.242737 2140.877686 337.25174 30065.386719 338.258636 1944.02002 448.894867 1424.782227 460.262573 5129.493652 461.25946 1446.048584 462.266907 55996.277344 463.280396 8258.012695 478.263306 11713.277344 479.275543 5214.01123 480.277863 16691.923828 481.284363 1592.802368 498.298401 7365.932617 514.292664 1638.650269 542.259155 2384.181152 559.349854 7964.501465 561.365967 7587.20459 END IONS BEGIN IONS TITLE=CCMSLIB00013579105 PEPMASS=644.381 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579105 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579105 SCANS=84 51.361423 532.132935 51.786545 596.988342 53.888454 597.061157 56.442551 643.14093 57.108997 617.210022 58.213303 628.685364 59.409069 567.585571 60.938488 600.794495 61.487125 654.928528 62.516048 624.72876 63.343063 840.737305 65.26062 897.213013 72.522865 604.601746 76.930313 585.243286 81.280884 766.719299 85.148819 751.577026 88.086784 731.321411 89.638084 664.724121 93.815903 686.250122 98.721458 632.554626 108.415817 755.001282 108.970116 674.798218 113.660957 710.089355 113.698586 790.885315 115.577667 604.978638 116.968369 674.154236 121.795021 607.594482 125.789505 674.05011 126.162971 713.013916 127.341919 722.571167 133.100998 995.039246 142.956635 708.687744 149.704971 808.350525 150.9729 743.514893 152.696045 740.44165 153.492432 721.264404 156.905121 669.252747 157.100998 1044.613159 159.116867 3074.948975 165.054718 1416.575928 197.629074 741.961487 198.862549 752.274109 199.14798 1323.316528 208.096649 10443.491211 209.132477 1764.117432 213.163513 1405.270508 216.765503 804.583374 225.16362 880.817749 227.142929 4009.479248 227.179092 796.158447 234.278061 710.398804 241.194839 840.983521 247.095078 781.290222 254.102036 12358.404297 267.210388 965.144409 278.815094 931.333557 319.241333 5274.977051 337.251984 11233.158203 347.457092 845.991211 590.346252 3769.72168 614.738342 765.16571 662.139587 934.23645 671.242615 866.444275 END IONS BEGIN IONS TITLE=CCMSLIB00013579106 PEPMASS=661.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579106 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579106 SCANS=85 50.140823 1412.725464 52.588318 1319.417114 54.384182 1271.268311 55.310726 1292.200928 56.617199 1449.149536 58.041809 2356.189941 63.724899 1213.947266 67.054657 6285.992676 69.03363 1872.571289 69.070335 2552.957764 70.065361 32875.054688 70.068916 1995.81604 71.049347 2063.928467 72.081001 2122.45459 73.028412 16427.078125 73.064957 8535.849609 74.059967 1715.801025 79.05442 7332.414551 80.050026 1748.00061 80.054527 3435.01709 81.033745 6144.004883 81.07 13495.798828 83.049156 2095.282959 83.085533 2837.19458 84.044411 1831.093262 84.080803 22273.519531 85.028511 1758.527954 85.065071 6744.287109 86.05986 2748.43457 86.096481 20439.175781 87.044029 21881.494141 89.059601 82220.53125 91.054031 3375.210449 93.069939 9965.814453 94.065651 1821.362183 95.048759 1622.619385 95.085564 9358.56543 96.044418 3377.073486 97.101112 1471.182373 98.096428 14083.068359 99.044083 1831.382812 100.07576 1758.248901 102.054771 1758.372803 102.067574 6210.270996 103.279793 1435.925049 105.070099 6518.629883 107.084991 11251.713867 109.101044 7881.709473 111.080147 2005.668945 112.086624 12944.805664 112.963097 1881.370728 113.048294 1746.990479 114.055458 2213.591064 115.075104 2408.470215 116.070297 2248.142822 117.090996 3906.78418 119.085533 11052.945312 121.064964 6466.245605 121.100815 11468.646484 123.080513 7521.388184 123.116356 2496.382324 125.095963 3858.811035 128.070511 2085.796387 128.106934 3295.170654 129.102829 1791.432007 131.07048 3372.432617 131.085663 6246.064941 133.085785 40235.226562 133.101532 7991.378906 134.089432 1984.55542 135.116714 3857.324951 137.095932 2136.695068 140.016373 52626.847656 140.10701 2218.065186 142.122742 12414.013672 142.401321 1701.96106 143.085968 6576.491211 144.076874 2755.623779 145.101532 7683.112793 145.132858 2055.902344 146.093735 2458.468262 147.116623 7857.60498 157.100998 3580.218262 157.133621 6431.92041 159.116791 9823.381836 159.149078 16045.107422 161.131897 2414.333496 163.122803 5951.672363 164.106934 32408.789062 165.110596 3634.143799 166.032288 16829.240234 166.090149 3729.827637 169.099701 2816.601807 171.117249 6818.220703 171.149002 48256.53125 173.132324 2622.039062 175.110977 2975.905029 177.112381 12286.446289 181.101135 1978.59729 181.133316 7467.605469 182.026749 87512.765625 183.116989 2733.360596 185.13385 2304.456543 187.147491 2937.874268 188.101822 2415.22168 195.138092 6596.888672 199.12381 2242.170166 199.147736 10770.199219 200.153564 1640.317871 201.07019 1753.673218 201.163376 2791.55542 202.116928 1870.846069 208.042465 95146.96875 209.13269 22122.707031 210.116837 3201.700928 211.147995 9246.972656 213.128662 1821.071289 213.163422 13232.414062 215.141708 2262.883301 215.179184 2513.345703 220.119339 1642.406128 221.137238 2943.384521 223.148758 11932.847656 225.068954 34698.851562 225.163544 11823.639648 226.074265 1827.615356 227.142929 16808.826172 227.179901 9221.398438 229.065094 2136.005371 229.158234 7818.197754 235.147247 1924.432129 236.176926 2570.836914 237.159637 159153.25 238.163132 23518.976562 240.230545 2326.579834 241.157486 2649.748779 243.174301 2762.54248 249.164047 1967.329834 254.048752 17126.132812 255.173523 16297.264648 257.258698 10649.888672 263.178436 3683.76709 267.175842 2516.50293 269.188416 2033.81189 271.073914 112560.40625 272.0784 7673.280762 273.181183 2991.479004 277.193909 2314.624268 281.187805 3005.505371 283.174835 2154.349609 295.205261 14912.262695 295.237976 2680.889893 307.949982 1785.296021 309.258545 3687.796631 319.241516 44989.921875 320.245636 3274.982178 337.251862 94395.085938 338.256348 10420.873047 355.262726 6099.740723 388.286377 6562.612305 412.286987 3813.898438 413.290161 2423.801758 447.346008 10938.671875 448.351837 2809.701904 589.30957 2000.249146 607.319092 21684.925781 608.320007 7212.683105 625.329285 3603.661133 660.454834 6652.152344 661.459839 2525.07373 END IONS BEGIN IONS TITLE=CCMSLIB00013579107 PEPMASS=669.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 260.0814; sirius atomic difference: 10C, 16H, 2N, 4O, 1S; buddy atomic difference: 10C, 16H, 2N, 4O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579107 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579107 SCANS=86 55.054634 9245.414062 56.047325 3140.163818 56.049953 70064.820312 58.780968 1782.51416 61.010941 19094.931641 61.013596 1588.372437 67.054565 11685.509766 69.033821 2024.193848 69.070213 7355.847656 70.065384 2963.317871 71.049248 3559.391113 73.028603 8238.436523 78.366936 1678.097778 79.054337 15415.556641 81.033607 10105.672852 81.07003 35748.132812 83.049362 11925.857422 83.085495 3853.761963 84.044449 31537.347656 84.080894 2257.548828 85.028564 8206.584961 85.065048 19851.724609 86.060226 19008.082031 86.096413 2563.185547 87.02623 2185.940918 87.044296 19197.548828 89.041679 2001.097168 89.059731 41300.992188 90.475449 1867.681396 91.054192 12424.970703 93.069725 16635.898438 95.049141 8311.431641 95.085533 32347.193359 97.064514 3830.340088 97.101067 4351.453613 99.04393 2992.525879 99.080879 2699.794678 101.059578 2076.575684 102.055023 25252.375 102.067703 3327.542236 104.052826 293991.28125 105.070107 26290.384766 107.048668 1891.534912 107.085548 28989.574219 109.064804 2564.087158 109.101173 19823.300781 111.080589 9146.155273 113.095589 2705.109619 115.074997 2491.672607 117.069695 8893.964844 119.085609 28155.859375 121.101273 22731.615234 122.059853 28988.498047 122.10408 2355.669434 123.080223 22001.285156 123.116821 11767.748047 125.095772 18041.978516 127.111786 2263.729248 129.069 3997.061279 130.049866 72702.28125 130.059525 3137.877686 131.016327 15413.276367 131.08551 26678.777344 133.031723 173806.5625 133.086044 22867.273438 133.101089 26341.117188 135.116776 18310.894531 137.096268 4544.524902 138.05481 2748.770264 139.590759 2141.802979 142.050354 4135.852051 143.085648 12326.418945 145.101028 28240.189453 147.116928 22222.300781 148.061325 3525.235107 149.096375 11175.426758 149.132187 7744.930176 150.058395 549987.1875 151.06163 13572.260742 151.075531 8476.523438 151.111496 2995.119629 155.085281 10641.661133 157.101562 29424.878906 159.116821 38254.894531 161.09581 2537.007568 161.132401 18373.630859 163.112122 3451.752441 165.091232 32709.244141 167.081985 12275.34375 168.065506 91359.882812 169.068176 3153.560059 169.101074 13956.203125 170.063416 45126.558594 171.066498 2460.66626 171.116989 21793.5 173.131744 14792.628906 175.111816 16221.060547 175.147812 7731.63916 177.112762 4411.206055 177.126877 2993.108643 179.070007 3467.305908 181.102264 6832.680664 183.116852 16536.935547 185.096069 2543.688965 185.132477 23590.541016 185.949478 2318.329834 186.075775 12396.305664 187.111176 4251.117188 187.148453 14791.454102 189.127609 4284.547363 189.164108 4048.663818 195.117065 10784.356445 197.13295 14112.826172 198.058365 8675.327148 199.148407 30588.216797 201.12677 2422.816162 201.163788 16658.853516 203.143417 2331.038086 205.122345 19377.818359 209.132507 86879.125 210.135742 4276.752441 211.148056 30578.548828 212.091385 13746.177734 213.163773 61335.761719 214.168152 2805.155029 215.085464 10729.214844 215.143311 4137.458008 215.179733 9603.960938 216.069061 159614.875 217.071609 2962.561523 217.158279 3414.63208 223.148651 30205.738281 225.164047 37460.929688 227.143524 67809.171875 227.178696 31216.556641 229.1586 26261.421875 230.163757 2824.707031 231.099579 2439.973877 231.174973 4136.333496 235.147964 3699.827393 237.1642 35361.378906 239.17923 12593.007812 241.158905 19518.951172 241.195175 9000.680664 243.174103 16741.570312 249.163406 10939.5625 251.179199 4358.63623 253.194977 10904.007812 255.174606 30921.138672 257.189423 2726.950195 261.090088 168898.46875 262.072662 40031.828125 263.180542 16243.643555 265.19339 3654.013184 269.190277 4339.52832 277.194397 9714.519531 279.100464 359528.125 279.20932 4145.248047 280.10321 13700.412109 281.190155 11443.959961 281.225525 2078.508301 283.205994 3356.048096 293.225464 17471.136719 295.205383 55222.8125 295.241821 20060.169922 296.208649 2166.264893 309.223267 3953.041992 309.257538 15843.356445 311.236481 3623.084473 319.24176 152001.59375 320.244781 18815.412109 335.236633 2196.587891 337.252289 365737.84375 338.255829 36060.535156 353.727478 2483.926758 354.278687 2309.751953 355.262238 15337.044922 361.142151 3120.598877 381.153687 3835.529053 432.764587 2970.951172 447.345856 12886.202148 466.294617 33905.035156 467.300873 2561.079346 484.306885 4294.831543 569.342896 3996.077148 596.400879 2525.656738 597.338379 11230.915039 598.337158 7811.401367 615.346802 114701.640625 616.350891 22262.816406 633.356628 27166.560547 634.360779 3643.179443 651.365601 7289.057129 668.389771 3633.314453 669.391357 7355.07959 END IONS BEGIN IONS TITLE=CCMSLIB00013579108 PEPMASS=676.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579108 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579108 SCANS=87 81.070503 1617.824097 83.063461 1240.463867 85.065422 1692.370605 91.925514 1678.195435 93.070663 1501.018188 95.086143 2110.724854 105.070648 2142.78418 107.086288 2898.884766 109.102028 2413.428467 110.059944 50329.757812 111.063774 1468.61145 116.268204 1244.225586 119.086121 1754.083374 121.101868 2428.678223 131.087036 2269.144775 133.102402 2813.076904 135.118057 3072.262207 136.03981 1608.046021 145.102707 6816.483887 147.118317 2521.087158 148.077332 7313.918945 157.102951 2422.150879 158.309998 1538.227173 159.118668 8264.299805 161.134308 5384.293457 167.617004 1415.877808 173.134216 1576.023682 175.113983 1408.0177 175.149582 1767.196655 183.118179 1842.12915 184.074203 1397.597168 185.134903 5579.655762 187.114975 1725.074707 192.101624 11884.025391 197.134979 1996.150269 199.150543 5583.447266 209.131851 13745.482422 210.137863 2910.51123 211.15097 6396.236328 213.164932 2031.73877 223.149902 3909.355957 224.154144 1383.950684 224.327118 1274.388794 225.166306 2110.22168 227.14267 16890.998047 227.182724 6066.498535 228.149353 2356.150391 229.162064 5502.745117 237.166153 1675.656372 241.160126 1349.524902 246.865265 1438.325806 255.176834 2228.039062 286.093262 1827.882568 319.241058 23912.462891 320.250488 7102.657227 337.213806 3293.882812 337.251099 51027.75 338.217987 2847.797852 338.261261 14839.869141 355.269287 5671.140137 356.268188 2099.911377 375.737762 1426.090088 421.855865 1303.454834 446.304779 48419.445312 447.305237 20895.980469 464.315735 19024.800781 465.318909 9126.025391 482.325653 10629.842773 483.336334 4311.426758 500.344452 5790.876465 END IONS BEGIN IONS TITLE=CCMSLIB00013579109 PEPMASS=595.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 186.088; sirius atomic difference: 9C, 14H, 4O; buddy atomic difference: 9C, 14H, 4O; spectral library match to CCMSLIB00004679228, Tryptophan Conjugated Muricholic Acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579109 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579109 SCANS=88 55.054699 7072.394531 57.033855 2669.26123 57.070347 9565.856445 59.049355 2304.337402 64.966431 1699.949341 66.324295 1516.096069 67.054474 26501.019531 69.033661 2215.14917 69.070198 27192.78125 70.065277 6794.182129 71.049355 11992.44043 71.085648 1749.987061 73.028664 12146.405273 79.054344 21566.289062 80.054367 2390.270996 81.033546 7281.943359 81.070045 65665.195312 83.049088 9132.045898 83.085564 15035.883789 83.337242 1464.688477 84.08094 2611.94043 85.02845 4047.656006 85.06501 12414.088867 86.096382 3805.146973 87.044113 18472.246094 88.075897 1785.166016 89.059708 58101.523438 90.062691 2525.960205 91.054016 17776.634766 93.069885 41362.472656 95.012436 7789.699707 95.049011 3023.361816 95.060188 3871.440186 95.079605 2923.378662 95.08551 77575.515625 96.0886 3255.092529 97.064407 2313.532227 97.10099 9233.8125 99.080276 9989.679688 100.075645 14326.793945 103.038803 7484.790039 105.069885 34252.625 107.085449 60433.882812 109.064667 2600.54834 109.093605 3171.325439 109.101151 95634.804688 110.1045 2330.051025 111.080254 8194.210938 111.116631 12951.128906 117.069611 9562.500977 118.065231 2058.814697 118.84729 1655.62793 119.085335 35804.953125 120.089302 1820.790405 121.046013 1618.462036 121.064926 2471.848633 121.101112 57180.519531 123.080299 8206.702148 123.116936 34712.023438 125.09584 10792.079102 127.11171 91878.242188 129.069626 1980.964844 130.064865 12483.219727 131.069595 2574.393799 131.08551 22704.15625 132.080643 5773.937012 132.101273 2499.974609 133.085953 24042.763672 133.101196 40407.960938 134.104004 3672.883789 135.080109 3628.59668 135.116623 53542.636719 136.120041 2082.239258 137.096237 4216.406738 137.132431 14103.710938 139.112122 2437.042725 141.018082 114065.664062 141.127121 2742.144531 142.021027 2622.1604 143.085861 15436.245117 144.080399 11078.928711 145.101166 33135.21875 146.059845 32110.681641 147.116791 52404.617188 148.120575 2102.549072 149.096222 3818.117188 149.132477 37378.628906 151.111649 2099.016357 151.148178 3380.567139 154.096481 2081.993896 155.0103 2357.423584 155.085358 3436.168213 157.101349 17639.154297 159.028503 11596.330078 159.091705 64824.113281 159.116699 43376.464844 160.095993 2089.397461 161.118652 2298.987061 161.132324 53888.113281 162.112549 2327.695557 163.111389 1793.814453 163.148224 36189.550781 164.920029 1948.414307 169.101074 6829.424805 170.05925 3304.183594 171.117188 15367.510742 173.132401 24074.253906 174.057861 3761.390381 175.111343 2962.629395 175.148041 35808.375 177.112198 3487.678467 177.127121 1978.398438 177.163834 29549.931641 180.101288 2109.746826 181.1017 2464.123535 183.11647 8196.049805 185.132095 17256.492188 187.112518 2931.103027 187.148041 30899.175781 188.070511 320137.375 189.073761 18631.173828 189.163834 31948.449219 190.168503 2741.015137 191.178787 7991.567871 192.068161 4076.580078 193.049515 3092.402588 195.116272 3257.119385 197.13208 8232.102539 199.13028 2792.702881 199.14798 36047.109375 200.15274 2450.32666 201.163666 48156.300781 202.166351 2806.770996 203.144089 1891.706177 203.179703 37031.847656 205.097198 126085.914062 206.100128 7089.025391 209.132568 42604.300781 211.148376 15077.077148 213.163712 34047.03125 215.144852 2590.352539 215.179474 51452.453125 217.158951 3395.314697 217.194748 9702.202148 219.173843 2738.79126 223.148178 10811.580078 225.164032 15396.009766 227.143402 29579.589844 227.179001 31299.886719 229.15834 8898.264648 229.195297 15773.264648 231.173767 7152.500977 232.128784 2295.311523 233.188065 2992.268066 237.163071 9389.74707 239.177383 12165.300781 241.157181 3503.516846 241.195541 25230.912109 243.175537 2559.995605 243.210876 18999.771484 249.164017 4087.835205 251.17775 2373.814453 253.194153 15369.799805 254.201126 2440.531738 255.174225 8379.021484 255.210526 31432.398438 256.214355 2397.334473 257.188507 2151.687988 257.226349 16917.894531 261.130371 3733.572021 263.178284 3488.931885 269.225616 7090.774414 271.214081 1945.151001 271.241028 13360.643555 273.220123 11864.43457 277.195099 2653.658447 281.192474 2363.114014 281.226044 9475.938477 283.24118 9542.175781 285.256683 3047.275879 287.138306 10819.224609 293.22583 8121.706055 295.205017 13175.431641 295.241302 11156.998047 297.256012 12188.030273 301.153961 2082.201172 301.252045 2509.579102 309.223267 2476.281006 309.255432 15091.020508 311.27124 2016.967285 319.241302 52783.304688 320.244415 4198.244629 337.252228 99068.398438 338.254364 10507.279297 355.335236 14189.871094 365.320526 118605.21875 366.323547 13007.286133 381.31546 3720.917236 383.330872 222030.34375 384.333649 24497.035156 401.340912 3653.189453 419.457489 2057.124023 444.728943 2028.814941 447.346741 14339.446289 448.347504 3133.051514 479.227356 3164.043701 537.303223 10990.951172 541.342651 43204.824219 542.3479 8562.146484 559.355164 8337.775391 595.308105 100147.796875 596.314148 22163.837891 END IONS BEGIN IONS TITLE=CCMSLIB00013579110 PEPMASS=588.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 179.0592; sirius atomic difference: 9C, 9H, 1N, 3O; buddy atomic difference: 9C, 9H, 1N, 3O; spectral library match to CCMSLIB00006582267, LDOPA-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579110 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579110 SCANS=89 76.785187 3337.809082 79.054596 6978.532227 81.070129 19023.542969 83.085693 4105.602539 85.065018 13768.740234 89.343178 3263.63501 91.054382 6486.515625 93.070023 12909.892578 95.085495 24651.119141 99.080673 4038.520752 105.070175 19599.507812 107.049614 4112.265137 107.08577 26743.998047 108.725342 3673.376953 109.101379 9541.845703 119.085548 20703.566406 121.10128 13116.261719 123.080421 6117.898926 123.116814 7676.854004 125.096306 10235.095703 128.667343 3466.394775 129.069977 3636.647949 131.085693 17789.058594 133.101318 19929.763672 135.044174 30250.029297 135.116791 13701.607422 137.095413 4382.008789 139.039017 30962.960938 143.085251 15525.957031 145.101135 24755.050781 147.117218 20836.351562 149.096451 4450.782227 149.132812 6619.043457 150.18634 3266.558838 151.111923 3756.344238 152.070831 269901.8125 152.464508 3811.639648 155.084976 5933.259277 157.101486 21726.677734 159.116959 30670.275391 161.132919 12540.609375 163.039215 11597.632812 163.11235 4238.586426 169.101624 16765.007812 171.11702 21115.390625 173.132706 10738.418945 175.113281 5481.393066 175.148087 8519.594727 177.127319 7941.333496 180.066147 3980.015869 181.049744 155035.21875 181.1017 6167.430664 183.116928 13440.547852 185.132477 23513.517578 187.112076 7012.486328 187.148056 13350.904297 189.12735 6777.439941 189.163589 5546.541992 195.117218 9370.680664 197.13298 11607.261719 198.076263 421350.21875 199.148392 40010.566406 201.164078 14879.571289 203.143021 4677.530273 209.132751 118814.78125 211.148041 33653.25 213.130356 4182.555664 213.163818 64737.011719 215.144028 6178.428223 215.179932 5279.114258 223.148407 26925.302734 225.164093 25620.341797 227.143616 74209.851562 227.178635 41218.757812 229.159271 21010.613281 229.177841 3909.946777 234.112625 13819.824219 235.146149 3554.69458 236.092026 6917.620605 237.16394 21551.234375 239.179703 15060.851562 241.158295 19460.474609 241.195007 20517.378906 243.174118 17842.244141 249.163727 11495.182617 251.180084 10731.121094 253.195007 8899.873047 255.174545 21700.548828 263.180328 16292.005859 265.195282 6684.125 267.17572 4936.45166 277.195282 12274.163086 279.210327 9792.735352 280.118011 48590.554688 281.19104 9156.52832 293.226166 19195.775391 294.132782 3420.689209 295.20636 26193.085938 295.241974 21441.542969 308.146484 4094.528076 309.221191 10161.729492 309.258759 14471.356445 311.997681 6385.660645 312.029938 6117.148438 319.242432 165903.828125 320.150604 6354.986328 334.161957 4156.649414 337.252991 336304.09375 355.263672 9061.643555 488.315552 14362.363281 516.31012 7330.345215 534.321899 373203.78125 552.331848 42936.929688 570.341064 6152.975098 END IONS BEGIN IONS TITLE=CCMSLIB00013579111 PEPMASS=563.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 154.0049; sirius atomic difference: 5C, 2H, 2N, 4O; buddy atomic difference: 5C, 2H, 2N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579111 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579111 SCANS=90 50.921768 668.528137 55.054794 1665.927368 61.615517 869.910217 65.889259 860.153198 67.054558 958.589966 69.070442 1073.922119 70.065506 8099.375 70.58567 875.222839 72.081131 4486.388672 76.039642 34176.398438 79.054527 3725.423096 81.070107 7107.537598 84.081078 1219.929565 85.064995 7200.224609 86.096642 22320.15625 89.060028 1269.733521 91.054382 4079.400146 93.070076 2010.379883 95.085732 7332.325684 97.06498 1065.042603 98.984505 2048.512695 105.070236 2209.549561 107.085899 9358.085938 109.101646 6243.307129 110.071503 1802.556519 110.196365 796.066467 111.080841 1181.480103 114.055527 1344.148193 116.071091 1369.752563 119.082321 824.682495 119.086098 8350.954102 120.081245 30204.699219 121.084702 1314.023926 121.101624 5785.855957 123.080841 5650.073242 123.117088 3543.869385 125.096634 1984.869141 126.022583 5512.88916 127.086983 954.524658 130.065857 1107.092041 131.08606 7854.442383 131.505096 841.201233 133.101761 6030.54834 135.081085 1114.591309 135.117325 6810.621582 137.060226 1177.20105 139.112167 1284.454834 143.086121 1359.394653 145.101822 7931.38916 146.056015 843.114685 147.117645 6797.835449 149.09639 1674.165283 149.133011 1381.397095 151.112 937.64978 157.101501 6183.452637 158.081451 26347.712891 158.104263 835.880432 158.394394 945.440002 159.085068 1248.420532 159.092056 1571.036011 159.102051 1571.586304 159.117218 15429.663086 160.12001 901.216919 161.132919 9507.473633 163.148682 1296.996338 166.086639 1158.821533 169.101654 1566.097534 171.117294 7119.688965 172.097198 1220.311279 173.021393 3697.850098 173.132904 3637.559326 175.112534 3815.444824 175.148804 2148.208496 177.127762 1892.672485 180.102554 4796.169922 183.117554 6042.699219 184.097565 3761.777832 185.133163 5890.520508 187.08696 1023.111572 187.112762 1547.283325 187.148972 1681.226685 189.128174 1888.903564 189.164337 1676.062012 191.144089 1411.442627 197.133423 5118.612305 198.113464 1699.970947 199.149109 16010.492188 199.742599 1023.680176 200.152435 914.224731 201.164673 5450.831055 209.133209 29750.072266 210.113159 1805.573242 210.136871 4989.342285 211.148941 9369.22168 212.128906 1496.782715 212.152954 1244.646118 213.164551 19642.861328 214.167953 1942.441772 215.179733 3698.546631 216.03595 960.281494 217.158875 1217.836304 223.148499 7355.798828 224.128647 1223.127563 225.164322 9207.949219 226.16777 1227.134155 227.143417 21255.439453 227.179733 12053.100586 228.14624 3457.322754 228.182983 1463.508301 229.158417 5748.022949 231.1745 2022.442993 233.165161 7280.483887 235.147766 1044.622559 237.164032 5901.146484 239.180115 1848.141113 241.15947 3848.76123 241.195541 10696.235352 243.174728 5884.157715 249.164749 1412.910767 251.179794 4883.849121 252.159348 1170.172119 253.195541 1967.22937 255.174927 5091.452148 263.179871 2120.900146 265.195465 1267.121826 269.190643 3703.179932 271.205444 1305.410645 277.196106 2035.525635 281.227478 1329.572021 283.204956 1155.158081 290.176178 946.432617 293.226868 4027.789307 295.206146 7028.470215 295.24292 4941.30957 296.209473 1384.675049 303.170532 1443.707642 304.191528 2180.224365 309.257874 3986.770264 310.262115 1811.430908 310.815155 1058.522217 319.242554 45681.742188 320.2453 13082.132812 321.249023 1152.734009 337.253052 87274.328125 338.256653 23492.015625 339.259552 1267.077026 344.912872 929.773621 355.263702 3464.358643 370.239227 3398.161621 377.28479 3788.817627 394.275452 1382.478638 395.295197 12900.113281 396.298767 1344.438721 412.285278 174480.375 413.286224 54024.09375 414.289154 4062.80127 430.295807 84024.921875 431.296387 15406.4375 431.317291 24007.267578 432.319733 4434.147949 448.306488 40461.675781 449.308472 12913.635742 450.312927 1298.300903 466.3172 7471.599609 467.320923 1029.179199 484.363495 10040.62207 563.318542 1388.025757 563.357483 4128.631836 565.369202 1558.278931 END IONS BEGIN IONS TITLE=CCMSLIB00013579112 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579112 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579112 SCANS=91 51.656166 888.836243 56.050213 1140.293579 59.151634 1153.563599 62.810246 1081.820557 66.149551 1231.440674 67.054771 1664.469482 69.070656 1777.84021 70.065384 15700.411133 72.081535 8028.563965 74.060478 1225.554565 79.054794 1463.026489 81.029449 1257.920288 81.070663 7938.700684 83.050049 1326.45166 84.04496 2154.53125 84.08136 2838.459717 85.028923 1712.394653 85.065247 2009.740723 85.721947 1197.540771 86.096481 23648.742188 89.01712 1102.853394 93.07093 6003.625977 94.092766 1116.022949 95.085655 11155.130859 99.081215 1571.708252 105.070923 5704.802246 107.086746 7604.294434 108.011833 1889.453613 109.065468 2631.966797 109.102394 7698.390137 110.072411 1659.795532 111.045341 1675.231079 111.081436 1916.008057 114.055664 1536.190674 116.071655 2766.244385 117.070549 1693.47229 119.086777 6888.059082 120.08213 7290.603027 121.102493 7054.575195 123.082024 5818.814941 125.097466 2533.397217 126.022057 82892.726562 127.077087 1557.688721 131.087296 5455.950195 133.101334 9173.603516 135.117752 5270.589355 136.077133 5627.130371 137.061279 5850.02002 139.076172 2024.466675 141.092453 1900.752563 143.086975 2667.101807 145.102997 7998.739746 147.11882 8511.071289 148.061874 1614.204224 149.097992 1591.522461 149.134521 6281.925781 151.115677 1280.74939 157.10321 7131.913086 159.116989 17849.925781 161.134476 11097.24707 162.093185 1565.225952 166.087982 2916.391602 169.102386 2126.489746 171.119003 5880.533203 173.13504 8685.84668 174.13855 1203.574341 175.150467 5128.12793 180.104874 6650.929688 182.084106 3026.718018 183.046341 7408.073242 183.119324 1850.20813 185.133026 10921.895508 187.1129 1407.131592 187.150681 5014.185059 191.145386 1455.029907 193.125778 1378.553101 195.119446 1422.533447 195.141113 1651.495361 197.134933 5734.908691 199.151505 7646.449219 201.166122 5507.654297 209.132477 9044.395508 211.149414 2703.235352 213.163757 9784.237305 215.144394 2448.837158 215.182251 1514.822388 223.149506 2529.670898 225.167023 5830.894531 227.181488 3124.202637 229.159821 2679.678711 236.058243 21228.25 237.065689 1574.767212 237.166168 1470.194824 239.182877 2122.857422 241.197815 1881.487061 251.181198 2613.424316 253.198639 7615.657715 255.212494 1794.720459 264.092682 3181.468994 267.112915 1445.031494 269.191193 1957.107788 271.208954 2921.6604 285.188812 1551.401611 295.243408 2530.728027 317.227844 1660.024902 319.24115 26408.685547 320.24942 6157.974609 335.24295 1481.643677 337.252197 13482.316406 338.26001 5053.976074 347.279877 6926.237793 353.250519 1712.312134 355.262573 15369.841797 356.272003 7504.156738 365.284424 9162.370117 366.287903 2485.985352 373.276642 2009.028198 374.281494 2088.891113 375.275665 7011.293457 376.276489 1697.056152 393.27948 9561.212891 394.284454 8764.474609 395.29657 2725.102539 411.288727 16621.328125 412.296539 7134.166992 413.309753 1934.63623 430.985382 1756.390259 447.353638 3014.503662 473.33374 2736.496094 487.014374 1431.827271 500.283264 22659.605469 501.285828 9601.511719 502.298798 2243.395508 514.192627 26424.263672 515.205078 5033.408203 518.292297 23061.501953 519.29541 9727.575195 520.310181 15185.125977 532.128906 4738.866211 532.204407 125351.335938 533.206482 36908.773438 536.304749 16794.152344 537.317017 7186.749023 538.325989 8235.652344 550.215271 66196.398438 551.219421 18905.632812 568.234009 2832.439697 572.359009 1984.591187 574.346741 5901.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013579113 PEPMASS=563.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 154.0049; sirius atomic difference: 5C, 2H, 2N, 4O; buddy atomic difference: 5C, 2H, 2N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579113 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579113 SCANS=92 50.921768 668.528137 55.054794 1665.927368 61.615517 869.910217 65.889259 860.153198 67.054558 958.589966 69.070442 1073.922119 70.065506 8099.375 70.58567 875.222839 72.081131 4486.388672 76.039642 34176.398438 79.054527 3725.423096 81.070107 7107.537598 84.081078 1219.929565 85.064995 7200.224609 86.096642 22320.15625 89.060028 1269.733521 91.054382 4079.400146 93.070076 2010.379883 95.085732 7332.325684 97.06498 1065.042603 98.984505 2048.512695 105.070236 2209.549561 107.085899 9358.085938 109.101646 6243.307129 110.071503 1802.556519 110.196365 796.066467 111.080841 1181.480103 114.055527 1344.148193 116.071091 1369.752563 119.082321 824.682495 119.086098 8350.954102 120.081245 30204.699219 121.084702 1314.023926 121.101624 5785.855957 123.080841 5650.073242 123.117088 3543.869385 125.096634 1984.869141 126.022583 5512.88916 127.086983 954.524658 130.065857 1107.092041 131.08606 7854.442383 131.505096 841.201233 133.101761 6030.54834 135.081085 1114.591309 135.117325 6810.621582 137.060226 1177.20105 139.112167 1284.454834 143.086121 1359.394653 145.101822 7931.38916 146.056015 843.114685 147.117645 6797.835449 149.09639 1674.165283 149.133011 1381.397095 151.112 937.64978 157.101501 6183.452637 158.081451 26347.712891 158.104263 835.880432 158.394394 945.440002 159.085068 1248.420532 159.092056 1571.036011 159.102051 1571.586304 159.117218 15429.663086 160.12001 901.216919 161.132919 9507.473633 163.148682 1296.996338 166.086639 1158.821533 169.101654 1566.097534 171.117294 7119.688965 172.097198 1220.311279 173.021393 3697.850098 173.132904 3637.559326 175.112534 3815.444824 175.148804 2148.208496 177.127762 1892.672485 180.102554 4796.169922 183.117554 6042.699219 184.097565 3761.777832 185.133163 5890.520508 187.08696 1023.111572 187.112762 1547.283325 187.148972 1681.226685 189.128174 1888.903564 189.164337 1676.062012 191.144089 1411.442627 197.133423 5118.612305 198.113464 1699.970947 199.149109 16010.492188 199.742599 1023.680176 200.152435 914.224731 201.164673 5450.831055 209.133209 29750.072266 210.113159 1805.573242 210.136871 4989.342285 211.148941 9369.22168 212.128906 1496.782715 212.152954 1244.646118 213.164551 19642.861328 214.167953 1942.441772 215.179733 3698.546631 216.03595 960.281494 217.158875 1217.836304 223.148499 7355.798828 224.128647 1223.127563 225.164322 9207.949219 226.16777 1227.134155 227.143417 21255.439453 227.179733 12053.100586 228.14624 3457.322754 228.182983 1463.508301 229.158417 5748.022949 231.1745 2022.442993 233.165161 7280.483887 235.147766 1044.622559 237.164032 5901.146484 239.180115 1848.141113 241.15947 3848.76123 241.195541 10696.235352 243.174728 5884.157715 249.164749 1412.910767 251.179794 4883.849121 252.159348 1170.172119 253.195541 1967.22937 255.174927 5091.452148 263.179871 2120.900146 265.195465 1267.121826 269.190643 3703.179932 271.205444 1305.410645 277.196106 2035.525635 281.227478 1329.572021 283.204956 1155.158081 290.176178 946.432617 293.226868 4027.789307 295.206146 7028.470215 295.24292 4941.30957 296.209473 1384.675049 303.170532 1443.707642 304.191528 2180.224365 309.257874 3986.770264 310.262115 1811.430908 310.815155 1058.522217 319.242554 45681.742188 320.2453 13082.132812 321.249023 1152.734009 337.253052 87274.328125 338.256653 23492.015625 339.259552 1267.077026 344.912872 929.773621 355.263702 3464.358643 370.239227 3398.161621 377.28479 3788.817627 394.275452 1382.478638 395.295197 12900.113281 396.298767 1344.438721 412.285278 174480.375 413.286224 54024.09375 414.289154 4062.80127 430.295807 84024.921875 431.296387 15406.4375 431.317291 24007.267578 432.319733 4434.147949 448.306488 40461.675781 449.308472 12913.635742 450.312927 1298.300903 466.3172 7471.599609 467.320923 1029.179199 484.363495 10040.62207 563.318542 1388.025757 563.357483 4128.631836 565.369202 1558.278931 END IONS BEGIN IONS TITLE=CCMSLIB00013579114 PEPMASS=563.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 154.0374; sirius atomic difference: 7C, 2H, 6N, -1O; buddy atomic difference: 7C, 2H, 6N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579114 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579114 SCANS=93 51.231373 1162.832153 55.054821 9200.020508 57.070232 1100.615479 58.993835 1031.950806 59.060844 5717.318848 60.081177 3366.787598 67.054695 8059.311035 69.033745 1652.887207 69.070259 3263.113281 70.028992 5986.779297 70.065445 2673.233643 79.054443 7328.283691 81.070084 22801.767578 83.049187 2322.553711 83.085655 6832.531738 84.08046 2834.751953 85.028641 18503.908203 85.064896 14991.893555 86.096664 2407.873779 89.059563 1835.638794 91.054344 3300.965332 91.927345 1918.550903 93.069832 13084.990234 95.049042 1499.121582 95.0858 21315.955078 97.065208 2357.711182 97.101318 2737.250488 99.055229 9781.250977 99.080345 1811.050415 105.069878 14337.144531 107.085678 26180.853516 108.089027 1437.211182 109.064774 6655.575684 109.101242 15747.890625 110.072136 1534.529785 111.080261 3011.728516 116.070526 7211.20752 117.069328 3030.488525 119.085655 15124.953125 121.101234 20539.255859 122.026962 5173.218262 123.080521 9721.438477 123.116753 10187.512695 125.096336 2813.116699 126.022232 10600.474609 127.050018 12879.314453 130.086334 1655.902344 131.085861 13383.143555 132.08812 1541.525757 133.101044 16298.808594 135.080109 2585.24585 135.116974 15077.438477 137.096191 6310.632324 139.112167 1515.823975 140.068054 6504.02002 143.085632 10297.548828 143.712845 1321.914185 144.101578 2851.499512 145.06073 3066.233643 145.10112 22517.490234 147.117035 20431.617188 149.096329 8419.495117 149.132462 6929.166016 151.111908 2704.527588 155.044861 2816.901123 155.085739 2855.738525 156.076569 2429.301758 157.101257 20913.984375 159.117004 32375.136719 160.120041 2484.712402 161.096146 1805.600708 161.132568 13349.522461 163.111664 5694.078125 163.148468 2846.000732 169.101517 9784.208008 171.116714 18458.144531 173.055939 31057.705078 173.116684 2031.854248 173.132217 9466.628906 175.11203 6921.990723 175.14798 8170.846191 177.127487 6224.28418 181.099472 2356.918213 183.116714 11173.064453 185.095596 3336.240967 185.132553 17804.951172 187.11171 3264.347656 187.147873 8955.970703 189.127426 6582.719727 189.164169 2724.090332 191.142639 2360.889404 195.116699 3000.265381 197.132263 10519.484375 198.136307 1656.871338 199.147919 37630.414062 200.150497 5419.306152 201.127213 2572.712158 201.163879 12237.912109 203.143982 2765.392578 209.091782 8828.744141 209.132629 87189.28125 210.135193 10011.477539 211.070297 4712.951172 211.148148 25095.769531 212.152893 1844.138184 213.12851 2665.017822 213.163879 36856.527344 214.167175 7539.775879 215.142715 5212.483887 215.179367 7466.572754 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320.245483 25980.912109 321.374176 1600.624512 335.236603 2372.525391 337.252289 169836.703125 338.255859 43901.085938 355.263367 2777.141846 367.298035 2488.058594 413.305786 30534.652344 415.225281 1637.367676 429.295898 2692.431152 430.301392 2333.104248 431.313354 18391.341797 438.32019 6230.773926 447.344513 6879.616211 463.297333 2224.055176 491.286438 1628.779541 509.300964 167687.1875 510.304016 62354.355469 511.318512 2022.966797 527.312134 16621.880859 528.314636 6390.101074 562.358643 1942.185791 563.352051 21925.427734 564.351135 9732.258789 END IONS BEGIN IONS TITLE=CCMSLIB00013579115 PEPMASS=563.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579115 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579115 SCANS=94 53.634762 1154.601929 55.054741 5795.895508 57.033966 1844.774292 57.070232 1142.19043 59.06081 1482.12439 60.081215 40370.433594 61.899258 1077.234863 66.562187 1204.377075 67.054535 14998.439453 69.070244 10346.356445 70.06559 4512.553711 71.049332 1536.314453 71.085777 1925.306641 79.054314 10541.451172 81.070015 28336.292969 83.08564 13320.924805 84.080757 2350.492676 85.028503 98523.875 85.064796 6643.686035 86.031746 5582.000488 86.096344 5709.510742 89.059944 1253.964355 91.053955 8497.180664 92.710945 1311.259521 93.069832 20069.396484 94.695366 1137.339722 95.049438 2394.619141 95.080475 1665.140137 95.085564 28052.617188 97.064651 3181.677246 97.101044 5607.015625 99.0802 3138.543701 101.059814 2072.905273 103.270882 1128.52478 105.069733 11644.900391 107.085518 23448.132812 108.010986 1803.311401 109.064766 3092.809814 109.100998 13315.522461 110.071129 4979.311035 111.080063 5673.67334 112.083626 1209.892822 113.09613 2701.115234 116.070465 1742.614014 117.069252 2151.178955 119.085632 13958.3125 121.064445 2755.975098 121.101059 44406.472656 122.027199 11695.166992 122.104568 1556.873657 123.080154 1260.313843 123.116539 8562.355469 125.096054 6106.116211 126.021904 87851.226562 127.049812 2157.703857 130.049881 2078.784668 131.085281 9233.329102 133.101227 14296.3125 135.079971 2806.917236 135.116776 27571.429688 136.119446 2182.655762 137.095978 6884.944336 139.111282 2496.779297 140.068146 2790.925049 144.101959 32524.976562 144.362366 1471.02356 145.06044 1478.558105 145.101135 16125.066406 147.044098 2993.066162 147.11676 15868.211914 148.120499 1508.188843 149.095886 6297.272949 149.132462 12017.841797 151.075165 1550.86145 151.111038 3001.826416 156.076904 1557.44458 157.100876 6074.031738 159.116669 19431.152344 161.132736 11205.452148 162.112488 10221.996094 163.111816 6784.038574 163.148315 2017.234741 165.127304 2471.8125 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USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579118 SCANS=97 55.054703 3317.578125 67.054626 4027.32666 69.070038 2115.701904 70.065407 92154.921875 71.068886 1840.460449 72.081116 2144.638428 79.054298 4434.563965 81.070038 23148.779297 83.085709 3017.457031 85.064796 18691.152344 86.096405 3745.322998 91.054367 7912.110352 93.069748 13584.001953 95.085564 21370.535156 97.076027 1931.9021 105.069733 19148.353516 107.085587 29039.601562 109.101151 17143.794922 113.070885 83483.96875 114.054832 29541.472656 114.074387 2767.707031 115.086571 146766.328125 116.070656 19610.701172 116.090103 1646.866577 117.06945 3882.572021 119.085487 19892.558594 119.661293 1763.415771 120.080429 2044.594727 121.101112 20474.222656 123.080406 7575.612305 123.116852 9889.99707 125.096268 10069.755859 129.069717 1914.72168 131.085648 16699.539062 133.101395 15050.972656 135.116943 19351.509766 137.095718 2946.595703 141.065521 2536.799561 143.085571 8640.296875 145.101059 27089.873047 147.11702 24341.0 149.096558 3054.498291 149.131989 7199.893066 151.112274 2017.424561 155.085861 3351.400391 157.100967 16675.611328 159.076462 319140.53125 159.116791 39536.613281 160.079712 8826.298828 161.132675 17591.664062 163.111755 3152.390381 165.126755 3201.153809 169.101562 12851.162109 171.117203 18800.673828 173.131821 14954.180664 175.111221 8414.505859 175.148422 7901.283691 176.102798 58670.902344 176.116684 3196.947998 177.127365 6685.558594 181.100525 2995.878418 183.116608 15143.692383 185.095581 2438.212891 185.132446 22945.888672 187.111053 10898.30957 187.148438 10604.258789 189.127533 7942.495605 189.163177 3702.78125 191.143066 2715.828125 195.11644 4365.616699 197.092178 4100.737793 197.131348 15545.958008 199.148026 51473.328125 200.152176 2119.195801 201.1633 18188.355469 203.142822 6814.545898 209.132553 122119.710938 210.136017 11469.830078 211.148621 30458.574219 212.151382 3438.424805 213.12886 2613.354248 213.163681 62676.980469 214.167709 3712.262451 215.142593 8487.202148 215.179398 8419.635742 217.157593 2074.259766 223.148056 26506.808594 224.152222 2355.614502 225.163651 31811.574219 225.754639 1831.449463 226.166428 2036.909912 227.143356 85589.195312 227.178787 39220.476562 228.146713 7047.686035 228.18277 2102.317627 229.157928 21320.859375 231.174606 8323.771484 235.146942 2124.046387 237.163055 23696.867188 239.178772 15155.456055 241.118256 71486.148438 241.15657 18289.208984 241.194504 23428.273438 243.173935 16210.462891 245.189926 3345.482178 249.162735 8628.232422 251.178436 4103.154297 253.196182 3874.410156 255.133469 2606.059814 255.17366 20482.707031 263.17865 14718.93457 265.194305 7212.381348 267.174042 2591.709961 269.18866 3092.205322 277.194794 7249.996582 279.209381 3161.299561 281.148407 2345.857666 281.189636 4227.306152 291.211182 3169.095947 293.149658 2383.443115 293.224854 14625.287109 295.204834 18821.677734 295.241028 15437.555664 307.163879 4128.553711 309.220978 6701.410156 309.256805 13407.783203 310.260559 3260.048584 319.241547 186866.09375 320.244568 26999.935547 337.252228 311828.0625 338.255554 44244.296875 355.263672 8709.186523 373.439056 1892.209961 401.241333 2574.100342 447.348877 6663.319824 451.332245 33288.125 452.335541 3221.757812 469.34256 117382.828125 470.343353 19597.490234 487.351776 32381.470703 488.353882 3802.094971 494.336121 3630.028564 495.321442 333671.59375 496.258118 2492.606201 496.325531 58612.9375 505.362946 7834.305664 512.347778 50184.027344 513.333374 61124.6875 514.333679 7793.236328 517.03595 2118.938232 530.359436 58323.910156 531.358398 8893.102539 548.28894 3194.823975 548.369263 50927.230469 549.370728 9214.007812 566.379944 64870.347656 567.377686 11980.612305 END IONS BEGIN IONS TITLE=CCMSLIB00013579119 PEPMASS=570.379 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579119 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579119 SCANS=98 52.786755 1216.235962 54.083031 1194.832886 55.456993 1081.70813 64.946083 1179.479858 68.097839 1311.870361 81.070305 1865.071411 85.065109 1641.839355 88.760735 1429.24646 95.085442 2574.894287 105.069794 1563.529419 107.085693 2208.514893 118.086243 1524.349243 119.086372 1780.957886 120.080978 18752.908203 121.064888 3290.824463 121.101471 2074.124512 123.117638 1355.043457 136.075806 13794.545898 141.054153 1697.051636 145.101257 1611.077271 149.014572 1607.2948 155.070404 12420.375 159.116989 2834.544678 168.908783 1216.066895 171.117889 1709.099731 176.775055 1250.281494 179.070328 10011.901367 180.101837 36105.503906 181.10553 1889.837158 185.132324 1556.482056 187.149185 1699.037842 196.097061 20548.572266 199.148468 1775.509521 201.164169 1730.505737 209.132263 2820.875488 213.163147 3018.711182 215.180237 1851.929443 227.142975 1886.212524 227.180023 2081.702637 243.514084 1450.358521 262.142365 1989.463379 287.689301 1370.128662 295.204132 1700.555054 319.241882 6638.121094 321.257721 2930.045898 337.253845 17462.824219 339.266754 1724.699219 484.320465 1948.935303 516.350037 7655.721191 534.35553 2500.916504 570.279236 2049.718262 END IONS BEGIN IONS TITLE=CCMSLIB00013579120 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579120 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579120 SCANS=99 51.656166 888.836243 56.050213 1140.293579 59.151634 1153.563599 62.810246 1081.820557 66.149551 1231.440674 67.054771 1664.469482 69.070656 1777.84021 70.065384 15700.411133 72.081535 8028.563965 74.060478 1225.554565 79.054794 1463.026489 81.029449 1257.920288 81.070663 7938.700684 83.050049 1326.45166 84.04496 2154.53125 84.08136 2838.459717 85.028923 1712.394653 85.065247 2009.740723 85.721947 1197.540771 86.096481 23648.742188 89.01712 1102.853394 93.07093 6003.625977 94.092766 1116.022949 95.085655 11155.130859 99.081215 1571.708252 105.070923 5704.802246 107.086746 7604.294434 108.011833 1889.453613 109.065468 2631.966797 109.102394 7698.390137 110.072411 1659.795532 111.045341 1675.231079 111.081436 1916.008057 114.055664 1536.190674 116.071655 2766.244385 117.070549 1693.47229 119.086777 6888.059082 120.08213 7290.603027 121.102493 7054.575195 123.082024 5818.814941 125.097466 2533.397217 126.022057 82892.726562 127.077087 1557.688721 131.087296 5455.950195 133.101334 9173.603516 135.117752 5270.589355 136.077133 5627.130371 137.061279 5850.02002 139.076172 2024.466675 141.092453 1900.752563 143.086975 2667.101807 145.102997 7998.739746 147.11882 8511.071289 148.061874 1614.204224 149.097992 1591.522461 149.134521 6281.925781 151.115677 1280.74939 157.10321 7131.913086 159.116989 17849.925781 161.134476 11097.24707 162.093185 1565.225952 166.087982 2916.391602 169.102386 2126.489746 171.119003 5880.533203 173.13504 8685.84668 174.13855 1203.574341 175.150467 5128.12793 180.104874 6650.929688 182.084106 3026.718018 183.046341 7408.073242 183.119324 1850.20813 185.133026 10921.895508 187.1129 1407.131592 187.150681 5014.185059 191.145386 1455.029907 193.125778 1378.553101 195.119446 1422.533447 195.141113 1651.495361 197.134933 5734.908691 199.151505 7646.449219 201.166122 5507.654297 209.132477 9044.395508 211.149414 2703.235352 213.163757 9784.237305 215.144394 2448.837158 215.182251 1514.822388 223.149506 2529.670898 225.167023 5830.894531 227.181488 3124.202637 229.159821 2679.678711 236.058243 21228.25 237.065689 1574.767212 237.166168 1470.194824 239.182877 2122.857422 241.197815 1881.487061 251.181198 2613.424316 253.198639 7615.657715 255.212494 1794.720459 264.092682 3181.468994 267.112915 1445.031494 269.191193 1957.107788 271.208954 2921.6604 285.188812 1551.401611 295.243408 2530.728027 317.227844 1660.024902 319.24115 26408.685547 320.24942 6157.974609 335.24295 1481.643677 337.252197 13482.316406 338.26001 5053.976074 347.279877 6926.237793 353.250519 1712.312134 355.262573 15369.841797 356.272003 7504.156738 365.284424 9162.370117 366.287903 2485.985352 373.276642 2009.028198 374.281494 2088.891113 375.275665 7011.293457 376.276489 1697.056152 393.27948 9561.212891 394.284454 8764.474609 395.29657 2725.102539 411.288727 16621.328125 412.296539 7134.166992 413.309753 1934.63623 430.985382 1756.390259 447.353638 3014.503662 473.33374 2736.496094 487.014374 1431.827271 500.283264 22659.605469 501.285828 9601.511719 502.298798 2243.395508 514.192627 26424.263672 515.205078 5033.408203 518.292297 23061.501953 519.29541 9727.575195 520.310181 15185.125977 532.128906 4738.866211 532.204407 125351.335938 533.206482 36908.773438 536.304749 16794.152344 537.317017 7186.749023 538.325989 8235.652344 550.215271 66196.398438 551.219421 18905.632812 568.234009 2832.439697 572.359009 1984.591187 574.346741 5901.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013579121 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 163.0634; sirius atomic difference: 9C, 9H, 1N, 2O; buddy atomic difference: 9C, 9H, 1N, 2O; spectral library match to CCMSLIB00006582292, Tyr-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579121 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579121 SCANS=100 51.624611 5561.668945 55.054691 61998.847656 57.070225 13639.363281 59.049217 7742.231445 67.054459 125403.460938 69.070213 59117.273438 69.643066 5788.269043 71.049278 14396.297852 73.028656 12447.389648 73.527039 6265.299805 77.039024 6289.276367 79.054291 98644.6875 80.054359 8663.066406 81.069954 342773.375 83.049187 14782.016602 83.08548 85627.679688 85.064781 256713.015625 87.043869 25488.857422 89.059807 89313.648438 91.054016 164905.078125 93.069839 234682.53125 95.049118 15817.488281 95.085403 341074.0 96.088776 7743.34082 97.064568 25310.0 97.100967 52691.167969 99.080292 33228.652344 100.075523 43985.773438 101.059586 8792.124023 101.423431 5858.427734 102.067619 9225.360352 105.069763 303369.0625 105.076683 11789.169922 106.073227 12064.466797 107.048843 27731.222656 107.085442 437800.53125 108.088493 11261.894531 109.064835 24223.611328 109.101097 267518.0 111.080421 58058.917969 117.069878 73828.664062 118.064514 8247.912109 119.049065 183593.796875 119.085442 326527.6875 120.088036 7504.111816 121.06485 62153.753906 121.101044 291430.34375 122.104233 8228.969727 123.043953 237947.25 123.080269 140662.375 123.116501 113448.5 125.095993 157322.984375 129.069626 36329.632812 131.08551 272212.46875 131.095322 11237.829102 133.085693 41666.488281 133.101089 287648.625 135.080109 26390.759766 135.11676 212573.6875 136.075623 3431519.75 137.059952 11096.442383 137.079269 108153.523438 137.095642 62333.75 137.131989 8445.799805 138.09108 23184.416016 139.111572 7874.199219 141.068573 8164.38916 143.085434 188969.984375 145.101059 334043.1875 146.104172 10546.865234 147.0439 239940.21875 147.11676 288238.15625 148.048233 6838.707031 148.075134 15876.072266 148.119904 9027.423828 149.095947 93901.78125 149.132309 78020.984375 151.111481 66568.328125 155.085419 116698.648438 157.101166 326437.5625 158.104904 12024.147461 159.080597 8158.16748 159.116791 456966.9375 160.120346 15224.783203 161.09613 27495.740234 161.132416 236384.578125 162.055405 28302.083984 162.135056 10245.563477 163.111526 73143.09375 163.148026 37818.050781 165.054565 2997207.0 165.127426 28617.234375 166.057922 108036.148438 167.085312 29424.681641 169.101013 174246.859375 171.116669 303529.96875 172.120102 15483.612305 173.095627 13993.237305 173.132248 194663.671875 174.136902 8669.164062 175.111786 106433.757812 175.147873 107682.585938 177.113098 14068.814453 177.127274 70809.546875 179.085587 7467.626465 181.101028 81679.992188 182.08107 5727501.0 183.084656 207090.1875 183.116623 200673.28125 185.095596 39880.152344 185.132309 281622.1875 186.135834 11732.864258 187.111679 121060.210938 187.147797 159064.078125 189.127121 104458.320312 189.163788 60449.183594 190.086365 50576.480469 191.143005 44250.992188 193.100494 13433.984375 194.109009 7779.965332 195.116638 82606.960938 196.122375 14551.489258 197.132523 191435.09375 198.137131 9361.314453 199.111404 12964.610352 199.147934 538434.4375 200.151093 30454.992188 201.126907 42145.796875 201.163727 196556.265625 202.165543 9634.177734 203.142944 83612.484375 203.180298 9829.151367 207.11673 34631.933594 209.132355 1542935.0 210.135498 111116.914062 211.147964 411864.875 212.151703 36375.519531 213.127808 45830.585938 213.163559 857366.4375 214.16774 56482.554688 215.144241 56260.835938 215.179718 125108.9375 216.183044 9475.958984 217.158844 44750.003906 218.081085 7090.802246 218.117325 175448.4375 219.12085 14046.979492 220.09668 90702.914062 221.133575 27502.552734 223.148056 321829.125 224.151703 32624.382812 225.163681 439140.0 226.166428 15603.919922 227.143219 1071126.25 227.178528 549129.125 228.146698 69646.601562 228.18309 34649.199219 229.136276 8309.647461 229.158752 253825.703125 229.193588 12693.128906 230.163406 11049.69043 231.174606 76056.203125 235.1474 64721.640625 237.163437 295191.84375 238.167572 30551.892578 239.179138 199499.3125 240.182465 11853.051758 241.158417 188087.484375 241.194763 252909.078125 242.160049 8880.177734 242.199646 10171.782227 243.173981 185692.265625 244.132538 28028.070312 245.189804 37938.914062 249.163773 100942.21875 251.178741 82854.3125 253.157852 37013.957031 253.194702 117614.4375 254.200546 27528.300781 255.173996 271764.5625 255.204361 10349.626953 255.210526 9469.275391 256.177521 12841.905273 257.18924 12680.705078 258.149017 25501.615234 263.178986 182659.78125 264.122467 635983.125 265.12558 27290.662109 265.194519 60352.390625 267.17337 29630.84375 267.209473 32356.0625 269.189697 39508.4375 277.194183 129326.765625 278.138947 13578.94043 278.197998 11182.913086 279.209259 53077.492188 281.189545 92556.585938 281.22525 40437.703125 283.204803 41417.207031 283.240723 13905.186523 290.137909 32098.070312 291.210968 47489.105469 292.152191 14678.861328 293.226013 201945.390625 293.256561 7903.50293 294.228455 15815.831055 295.204773 286660.46875 295.240967 221904.859375 296.207581 14660.464844 296.243622 24878.039062 304.152924 65899.648438 309.220337 55986.710938 309.256744 165288.734375 310.259064 14529.860352 311.236511 15180.746094 316.154541 31082.867188 318.169739 36561.207031 319.241608 1771480.5 320.245422 179354.53125 330.170166 14262.664062 335.237488 12214.697266 337.252075 3075604.0 338.255371 300529.1875 344.184082 10844.87793 355.26297 112193.265625 356.184143 11352.555664 362.210785 31055.300781 370.199554 9337.954102 376.227997 12876.905273 384.216858 9646.401367 410.2323 33149.605469 422.226685 9063.923828 424.250519 27640.324219 447.347382 58116.597656 448.349976 26972.513672 472.321442 91253.414062 473.3255 10001.948242 476.276947 8027.144043 500.315735 37747.269531 518.326294 1721182.125 519.328979 231318.265625 536.336731 136284.3125 537.34137 8649.40625 572.333496 9443.429688 END IONS BEGIN IONS TITLE=CCMSLIB00013579122 PEPMASS=587.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 178.0251; sirius atomic difference: 2H, 8N, 4O; buddy atomic difference: 5C, 2H, 6N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579122 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579122 SCANS=101 53.212543 1031.839478 65.674095 1249.708984 70.065643 18118.402344 72.081223 2921.276123 74.023972 1435.169434 78.037491 6025.774414 84.044907 2130.516113 84.081047 3499.192139 86.096649 36472.066406 88.039406 1437.406006 107.085777 1907.980225 111.848831 1363.134277 120.080933 2645.415527 129.102707 7357.754883 131.086044 1436.182251 131.096985 1829.162354 136.076233 1883.77063 147.731155 1267.688721 151.983734 16509.3125 158.063446 2362.748535 159.115448 1527.988159 197.042099 11102.649414 197.132004 2027.507324 199.148148 2132.694824 201.12381 9350.714844 202.540359 1250.408081 209.13237 5698.432617 211.147552 2369.464844 213.163651 2535.820312 215.140167 2757.911865 225.129608 1719.463501 225.16304 1583.680664 227.143768 2976.515869 227.17836 1778.815308 235.146057 1599.437622 249.731766 1344.911133 296.585114 1493.052124 317.223633 2463.124756 319.242981 2261.827637 335.237976 3344.932617 337.251709 7619.879395 412.269562 9852.621094 414.285217 2232.404785 533.289429 11399.859375 551.29834 1520.579224 587.316956 11044.334961 588.333069 1788.289429 END IONS BEGIN IONS TITLE=CCMSLIB00013579123 PEPMASS=572.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579123 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579123 SCANS=102 55.018364 2268.514648 55.054798 7313.965332 57.034058 2225.412842 57.070312 3286.167236 58.042103 1825.713257 59.049587 11982.927734 60.081127 5307.966797 60.139523 1302.029297 67.054527 19934.943359 69.03373 1752.362305 69.066788 2221.162598 69.07019 18241.619141 70.065475 20195.068359 71.04953 7514.924805 71.085846 2683.220947 71.095673 1273.30249 71.573982 1180.761841 72.081123 9366.138672 73.028595 15499.996094 73.065178 1708.436279 74.087669 1302.702515 79.054413 11694.060547 80.054642 2459.7229 81.070076 38898.769531 83.049179 3569.572754 83.085716 7912.421387 84.044739 2176.745605 84.080994 11666.868164 85.028511 22695.150391 85.064957 7724.464355 86.096428 12126.720703 87.044159 20827.416016 88.039589 2288.408447 89.059746 68744.34375 90.232193 1543.652588 91.054176 10792.311523 93.07 21310.619141 95.049248 8135.876953 95.085464 30998.705078 96.088821 2021.211914 97.06485 10235.241211 97.10141 6923.039551 99.08046 9684.34668 100.07579 2260.595703 101.059982 2356.599121 102.067528 6786.770508 103.038818 11132.30957 105.069672 17467.140625 107.049225 2433.541504 107.085609 23667.744141 109.065231 3116.988525 109.101189 20819.798828 110.07119 2025.017456 111.043602 2164.657227 111.080635 3594.094482 113.059769 6182.183594 113.09626 2159.619873 114.09166 2075.612061 115.075417 3671.19751 116.070786 2887.467529 117.06987 3550.236328 117.091011 3000.981445 119.048721 1567.585693 119.085396 16783.152344 120.080894 9383.080078 121.064819 7115.244141 121.101166 24400.138672 123.080719 3068.333984 123.116837 10385.614258 124.075813 7558.516602 125.096153 8514.472656 126.022018 10372.697266 126.091057 1636.996338 127.038582 1999.874512 127.112198 2378.324219 129.069977 2114.239258 129.102524 3079.436523 130.049744 6181.951172 130.086395 5908.126953 131.070023 6061.884766 131.085129 12927.163086 132.101517 1618.708252 133.086029 42055.042969 133.100983 17057.492188 135.080612 7683.317871 135.116699 15473.925781 136.075607 16897.646484 137.096649 2581.547607 137.132553 6199.463379 139.112198 6903.259277 141.12735 2781.863037 143.069992 1792.248413 143.085175 2998.231445 143.107452 1900.955566 144.101837 6342.116211 145.101349 8899.727539 147.080383 2965.122559 147.117172 13196.227539 149.095932 16185.819336 149.132706 9324.919922 151.075516 3759.388184 151.111816 7630.947266 153.054642 1885.106201 153.09108 3178.984863 157.101349 7338.909668 159.116608 13156.209961 161.133057 6122.430664 162.112762 6865.602051 163.112091 2870.107666 163.148926 2601.728516 164.07048 6532.598145 164.107483 2131.612305 165.054718 12610.046875 165.090973 15865.849609 165.128143 2414.304932 166.085739 11927.791016 167.070847 2161.567627 167.143219 18233.728516 171.116882 3578.807373 173.13237 6629.627441 175.097412 1808.822144 175.112091 8433.537109 175.147705 3600.952637 177.090179 2538.751953 177.11235 10611.104492 177.126785 4051.072021 180.102051 3130.922607 182.081375 40182.238281 183.08522 1873.126709 183.116684 1609.778198 183.138367 6493.77832 185.134689 2942.677246 185.153549 40458.054688 187.14798 6609.157715 189.090225 2024.826172 189.127441 1912.844116 189.163666 2101.096191 191.107086 2273.88208 191.141083 1588.110107 193.122116 3254.185059 197.133209 2785.677002 199.148026 9457.705078 201.126328 2265.581299 201.163315 6197.833984 203.106888 7374.746094 203.14328 2310.775635 203.178665 2742.224854 205.123123 7345.321777 205.158783 1913.558716 209.133789 11129.15625 211.149857 4544.682617 211.169296 7748.814941 213.163544 3419.953857 215.179077 2094.618164 217.121017 5708.581055 219.138306 2281.538086 225.165024 2271.041016 227.142624 8973.421875 227.179214 3351.229492 229.157974 2168.837158 231.173096 2447.792725 241.159149 1943.671509 243.086639 2275.121826 245.050003 2026.123779 251.181061 1680.736694 255.172272 1801.649536 256.063629 3324.507812 264.123169 2475.512207 301.152618 3430.059814 319.242889 12210.888672 337.252014 21700.441406 338.255096 2141.410889 355.261353 2272.069824 368.355164 1773.047241 375.252441 1966.182617 379.179077 2247.355225 393.215302 1866.334229 393.267334 1833.360352 447.346039 11248.254883 518.327576 19974.972656 571.303345 2649.107178 572.351624 14973.854492 573.329407 18668.849609 END IONS BEGIN IONS TITLE=CCMSLIB00013579124 PEPMASS=573.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 164.0586; sirius atomic difference: 8C, 8H, 2N, 2O; buddy atomic difference: 8C, 8H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579124 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579124 SCANS=103 51.556892 1258.271362 53.493683 1373.005615 54.017807 1120.564453 55.054798 2120.311523 58.041805 1646.356201 67.05471 2461.599121 69.070129 1532.60083 71.358368 1414.888794 72.080803 1581.538574 73.028587 8262.521484 79.054543 2791.897705 80.054443 1883.24353 81.069992 14485.18457 83.085564 2434.329834 84.58651 1487.295044 85.064728 6862.850098 86.096619 1856.713257 87.044159 1907.060547 88.076347 1391.496216 89.059799 14672.276367 91.432838 1458.264526 93.069801 8526.776367 95.085472 12846.057617 97.101456 2144.525879 99.080193 1467.986694 103.937157 1428.835205 105.07003 12239.356445 107.085648 17940.300781 109.101006 7684.754395 117.069817 1965.112061 119.085693 13596.776367 121.101105 9076.186523 123.116776 3479.675781 125.095924 3176.977051 131.085968 11505.677734 133.085968 7870.095703 133.101044 10782.179688 135.080292 1785.722412 135.116516 8275.838867 136.039597 26476.390625 143.08519 9091.40332 145.100815 13709.796875 147.117218 18125.449219 149.096573 3215.246338 149.132172 3651.002197 154.050049 25845.615234 155.085724 2767.590088 157.101349 12701.545898 159.116821 34043.710938 161.132706 11036.694336 169.101379 6920.209473 171.116486 12357.766602 173.132111 8555.727539 175.111252 2165.824951 175.148285 7394.444336 177.112854 2606.594482 177.126633 1944.394531 181.101257 2685.209961 183.116943 12876.757812 185.096176 8518.333008 185.13269 20236.560547 187.147751 9477.664062 189.126968 2944.70459 189.164032 2551.076904 192.065506 15597.265625 197.132507 7651.774414 199.129562 2217.223389 199.14798 43137.207031 200.152206 2303.211426 201.163559 8183.995605 208.059845 6592.848633 209.13269 53980.121094 210.13649 6316.23877 211.148773 14668.014648 213.164062 34541.941406 215.179535 1741.497192 218.08168 20391.214844 223.148346 8807.853516 225.164062 14191.644531 227.143387 47068.683594 227.178314 23557.574219 228.145752 3443.813965 229.158768 9861.166992 231.174301 2168.212646 236.091705 73629.796875 237.095718 2808.860352 237.163681 9965.610352 239.178986 5972.40332 241.159363 5137.24707 241.196289 10660.469727 243.173737 3522.904785 249.162735 2443.898926 253.193893 3056.688965 255.174423 7389.893555 262.108612 1619.739258 263.178986 2964.323242 267.172241 1711.878174 276.123077 9925.99707 277.19397 2681.861084 279.212189 2122.0 290.13739 6187.074219 293.225311 14012.344727 295.204163 7116.687012 295.241241 16513.072266 296.24646 1819.177612 309.25708 5880.088379 319.241943 79274.328125 320.244202 9800.548828 337.252106 146721.46875 338.255493 23458.128906 355.264618 8884.586914 356.264679 1745.194458 380.186951 2782.100342 382.196503 2387.741455 447.347443 1758.220215 472.284698 2448.828857 490.295288 216578.078125 491.298187 36596.726562 508.305664 77237.984375 509.30954 14943.979492 526.31427 33636.371094 527.316956 2630.145264 544.328308 17600.697266 564.338684 1634.671875 592.897766 1634.029663 END IONS BEGIN IONS TITLE=CCMSLIB00013579125 PEPMASS=573.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 180.0601; sirius atomic difference: 3C, 4H, 10N; buddy atomic difference: 13C, 8H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579125 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579125 SCANS=104 55.018368 816.319946 55.054775 10218.210938 56.791996 847.647766 57.034073 851.585876 57.070408 4452.918457 67.054642 12953.068359 68.058029 1029.7677 69.07029 8309.626953 70.065552 1060.107788 71.049477 1587.67749 72.081055 4943.027344 74.060204 1013.312256 77.125549 1001.630981 78.030342 1003.728821 79.05442 8481.793945 81.070099 42678.824219 82.073479 2379.420898 83.085716 11608.34668 84.081032 4050.185547 85.028725 837.825073 85.065002 10914.543945 86.096588 27799.181641 87.05526 1421.481323 87.099922 2450.088623 88.039497 2289.417969 91.054298 15403.363281 92.057587 1043.288574 93.070023 31316.230469 95.049255 19596.947266 95.08567 68510.5625 95.169884 1089.510498 96.089005 4216.927734 97.064972 2565.550537 97.101372 45012.21875 98.02388 1196.870972 98.104568 2668.560791 99.080627 1235.297852 101.089561 985.752563 103.039261 1165.860962 103.904846 917.989197 105.070206 25080.814453 106.073311 1615.202393 106.998322 917.432617 107.049248 1908.537109 107.082405 1866.734497 107.085838 29974.433594 108.01152 4149.705078 109.061638 1161.981567 109.065079 1783.225342 109.101517 52268.765625 110.104851 5423.01709 111.080688 2379.797607 111.117058 4008.304199 111.609062 949.862244 112.724022 1046.294189 116.070908 1147.350342 117.070274 4973.705566 119.049599 12492.390625 119.085922 26767.460938 120.081268 4633.387695 120.089203 2386.879639 121.065254 4434.004395 121.101593 39253.035156 122.105042 2399.568115 123.044487 17000.005859 123.080956 12412.128906 123.117264 22841.595703 124.043442 1109.814209 124.047844 3861.860596 124.120827 1428.003296 125.096565 11962.092773 126.022438 204664.59375 127.025757 2554.584717 127.050575 1623.242432 127.112228 4522.25293 128.190948 1092.835083 129.070236 2557.058838 129.102936 2052.128174 131.086105 20255.283203 133.101761 28792.025391 134.105042 5213.680176 135.081161 2408.890869 135.117386 25024.46875 136.07634 183596.78125 136.120697 2185.953369 137.060379 1794.101196 137.07959 34483.984375 137.096771 6207.366211 137.132965 8135.586426 139.112518 1639.764404 141.091385 1089.351807 143.086044 17316.751953 143.107559 1298.248169 143.118073 1696.298462 144.077133 7067.475586 144.089218 2071.092773 145.101685 43843.238281 146.105011 6498.812012 147.044495 11677.700195 147.117325 44429.476562 148.047638 1849.596924 148.12059 8030.395508 149.096527 6768.364746 149.13298 23373.898438 150.136215 1962.929077 151.112137 9332.129883 151.148376 2286.446533 151.777161 995.087036 153.091385 2311.449219 155.086075 10315.894531 157.10144 31775.804688 157.134003 1644.118164 158.105011 4365.055176 159.117065 79925.710938 160.12027 10278.555664 161.096313 4873.682617 161.127289 1065.605835 161.13266 76689.71875 162.135941 12819.445312 163.111923 13763.358398 163.148285 10131.4375 165.054977 146213.703125 165.091324 1578.075562 165.127441 9099.456055 166.058365 25122.992188 167.070358 1541.283203 167.106415 1810.365356 168.454605 1017.547241 169.101364 15065.976562 170.104568 2581.800537 171.117386 20367.970703 172.072174 10262.650391 172.120605 1844.977661 173.096832 2130.168213 173.132996 40957.910156 174.136597 7590.632812 175.111908 13396.717773 175.148651 36185.367188 175.155914 1819.641357 175.724518 1221.146362 176.115494 2094.458984 176.152252 4897.652344 177.127747 9694.788086 177.164124 2086.45166 179.106934 1374.705566 179.143616 2555.498047 180.10231 1561.234985 181.101547 4896.810547 182.081863 295895.46875 183.085266 58306.464844 183.117615 18721.167969 184.087189 2535.083496 184.121033 2474.254639 185.133469 26249.363281 186.136612 2656.201904 187.112152 5552.179688 187.148758 26254.955078 188.152084 5463.696289 189.128082 10106.376953 189.164749 7852.535645 190.16806 2443.00415 191.106934 1728.453003 191.143646 6262.255859 195.117828 8666.746094 197.133286 18875.511719 198.136826 5716.963379 199.148911 35237.28125 200.152328 6316.831055 201.128113 4951.820312 201.16452 18863.996094 202.168304 2170.220459 203.143661 5268.291504 203.179672 5661.246582 204.14711 1744.151733 205.158905 1201.171631 207.137604 1231.113525 209.133057 43045.019531 210.136444 10977.603516 211.148697 43443.429688 212.151794 8747.151367 213.128189 1937.026123 213.164658 30792.558594 214.167542 7581.806152 215.143555 11609.626953 215.179642 15508.646484 216.147034 1047.991211 217.15918 9571.614258 219.121582 1364.624023 219.174744 1459.062134 221.132339 1085.903809 223.148392 14055.275391 224.151871 4943.253418 225.164078 25380.509766 226.118835 1684.756714 226.16774 2246.589111 227.143021 7565.698242 227.179764 21137.853516 228.183289 2059.442871 229.15892 12586.65332 229.195572 2507.61377 230.162766 2229.189697 231.174637 4900.782227 231.3871 1102.806641 235.148483 2335.765869 237.164291 11505.444336 238.168121 2113.143066 239.142822 1319.395386 239.179733 20299.214844 240.182938 2426.900879 241.159302 6300.704102 241.195679 17177.533203 242.198669 2030.407593 243.174637 7163.419922 243.211594 1807.589966 244.178192 1117.138306 245.190353 4397.944824 248.095322 7051.351074 249.163757 9069.494141 250.111267 4621.654785 250.167191 1754.896606 251.179764 32943.484375 252.185364 9344.223633 253.15834 1268.169189 253.195511 72718.492188 254.198578 18752.009766 255.174789 12673.84082 255.210953 6811.603516 256.178131 2082.770508 256.214386 5345.925293 257.19046 6195.702637 257.227051 1821.123169 258.194092 2239.198975 259.205414 1345.245605 263.133301 1206.177124 263.179657 6072.958984 264.123627 7020.660156 264.181824 1523.76062 265.125977 1333.370483 265.195618 5947.191895 266.198212 1303.643921 267.174408 7575.26123 267.21109 34406.863281 268.129944 1308.138672 268.214844 9437.591797 269.190247 78468.375 269.22821 1526.047729 270.19397 16031.683594 271.206177 17070.751953 272.209473 4230.681152 273.221741 1240.242188 277.195679 6460.861328 278.198853 1700.37146 279.211121 18527.443359 280.214386 4099.986816 281.190277 5748.977051 281.226959 8121.946289 282.193756 1933.513916 283.206116 2614.795898 283.242035 2283.992432 284.197144 4316.516113 285.156372 4735.994141 285.221466 4485.929199 287.20047 1837.527344 291.210602 1578.223633 293.22702 4604.365723 294.181946 1592.940674 294.23056 1850.905518 295.206085 7693.845703 295.242065 6184.001953 297.22171 10435.268555 298.224518 1564.268921 299.237122 2633.811035 303.211121 1521.372314 304.213623 1360.728394 307.207062 1693.854004 307.242645 4379.032227 308.210541 1185.449097 309.222107 1814.156738 309.257935 2325.842773 310.262329 1770.622681 319.24231 20841.845703 320.246429 11996.208984 321.221039 2176.093262 321.25824 18425.914062 322.26178 4435.325684 328.158051 2157.811035 335.238251 1490.771484 337.253296 29436.957031 338.256561 18963.46875 340.159027 6428.730957 347.272461 1783.724487 349.28952 46165.515625 350.292572 10989.836914 354.173889 5111.894043 354.250977 1373.711914 355.263641 6803.112793 356.188934 1364.301514 356.266815 5572.101074 359.273621 19768.341797 360.277618 6539.334961 365.28479 4145.456055 367.300049 42005.878906 368.302887 12086.408203 377.284363 95745.796875 378.287659 29370.921875 379.295959 1968.991699 389.691559 1163.285156 393.279816 1203.490723 395.294952 68062.953125 396.297546 21490.400391 422.234711 1594.561523 431.877991 1171.3573 447.347656 4181.054688 473.326385 1283.773438 490.332581 2531.774414 492.313599 1946.879761 502.299347 94761.398438 503.302612 32491.630859 504.31662 8522.217773 518.326965 10545.819336 519.333313 8187.942871 520.311096 134653.203125 521.31427 51060.640625 521.353394 1370.661133 522.318359 6765.806152 523.172607 1117.662231 536.340393 8607.518555 537.343445 11859.274414 END IONS BEGIN IONS TITLE=CCMSLIB00013579126 PEPMASS=573.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 180.0601; sirius atomic difference: 3C, 4H, 10N; buddy atomic difference: 13C, 8H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579126 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579126 SCANS=105 55.018368 816.319946 55.054775 10218.210938 56.791996 847.647766 57.034073 851.585876 57.070408 4452.918457 67.054642 12953.068359 68.058029 1029.7677 69.07029 8309.626953 70.065552 1060.107788 71.049477 1587.67749 72.081055 4943.027344 74.060204 1013.312256 77.125549 1001.630981 78.030342 1003.728821 79.05442 8481.793945 81.070099 42678.824219 82.073479 2379.420898 83.085716 11608.34668 84.081032 4050.185547 85.028725 837.825073 85.065002 10914.543945 86.096588 27799.181641 87.05526 1421.481323 87.099922 2450.088623 88.039497 2289.417969 91.054298 15403.363281 92.057587 1043.288574 93.070023 31316.230469 95.049255 19596.947266 95.08567 68510.5625 95.169884 1089.510498 96.089005 4216.927734 97.064972 2565.550537 97.101372 45012.21875 98.02388 1196.870972 98.104568 2668.560791 99.080627 1235.297852 101.089561 985.752563 103.039261 1165.860962 103.904846 917.989197 105.070206 25080.814453 106.073311 1615.202393 106.998322 917.432617 107.049248 1908.537109 107.082405 1866.734497 107.085838 29974.433594 108.01152 4149.705078 109.061638 1161.981567 109.065079 1783.225342 109.101517 52268.765625 110.104851 5423.01709 111.080688 2379.797607 111.117058 4008.304199 111.609062 949.862244 112.724022 1046.294189 116.070908 1147.350342 117.070274 4973.705566 119.049599 12492.390625 119.085922 26767.460938 120.081268 4633.387695 120.089203 2386.879639 121.065254 4434.004395 121.101593 39253.035156 122.105042 2399.568115 123.044487 17000.005859 123.080956 12412.128906 123.117264 22841.595703 124.043442 1109.814209 124.047844 3861.860596 124.120827 1428.003296 125.096565 11962.092773 126.022438 204664.59375 127.025757 2554.584717 127.050575 1623.242432 127.112228 4522.25293 128.190948 1092.835083 129.070236 2557.058838 129.102936 2052.128174 131.086105 20255.283203 133.101761 28792.025391 134.105042 5213.680176 135.081161 2408.890869 135.117386 25024.46875 136.07634 183596.78125 136.120697 2185.953369 137.060379 1794.101196 137.07959 34483.984375 137.096771 6207.366211 137.132965 8135.586426 139.112518 1639.764404 141.091385 1089.351807 143.086044 17316.751953 143.107559 1298.248169 143.118073 1696.298462 144.077133 7067.475586 144.089218 2071.092773 145.101685 43843.238281 146.105011 6498.812012 147.044495 11677.700195 147.117325 44429.476562 148.047638 1849.596924 148.12059 8030.395508 149.096527 6768.364746 149.13298 23373.898438 150.136215 1962.929077 151.112137 9332.129883 151.148376 2286.446533 151.777161 995.087036 153.091385 2311.449219 155.086075 10315.894531 157.10144 31775.804688 157.134003 1644.118164 158.105011 4365.055176 159.117065 79925.710938 160.12027 10278.555664 161.096313 4873.682617 161.127289 1065.605835 161.13266 76689.71875 162.135941 12819.445312 163.111923 13763.358398 163.148285 10131.4375 165.054977 146213.703125 165.091324 1578.075562 165.127441 9099.456055 166.058365 25122.992188 167.070358 1541.283203 167.106415 1810.365356 168.454605 1017.547241 169.101364 15065.976562 170.104568 2581.800537 171.117386 20367.970703 172.072174 10262.650391 172.120605 1844.977661 173.096832 2130.168213 173.132996 40957.910156 174.136597 7590.632812 175.111908 13396.717773 175.148651 36185.367188 175.155914 1819.641357 175.724518 1221.146362 176.115494 2094.458984 176.152252 4897.652344 177.127747 9694.788086 177.164124 2086.45166 179.106934 1374.705566 179.143616 2555.498047 180.10231 1561.234985 181.101547 4896.810547 182.081863 295895.46875 183.085266 58306.464844 183.117615 18721.167969 184.087189 2535.083496 184.121033 2474.254639 185.133469 26249.363281 186.136612 2656.201904 187.112152 5552.179688 187.148758 26254.955078 188.152084 5463.696289 189.128082 10106.376953 189.164749 7852.535645 190.16806 2443.00415 191.106934 1728.453003 191.143646 6262.255859 195.117828 8666.746094 197.133286 18875.511719 198.136826 5716.963379 199.148911 35237.28125 200.152328 6316.831055 201.128113 4951.820312 201.16452 18863.996094 202.168304 2170.220459 203.143661 5268.291504 203.179672 5661.246582 204.14711 1744.151733 205.158905 1201.171631 207.137604 1231.113525 209.133057 43045.019531 210.136444 10977.603516 211.148697 43443.429688 212.151794 8747.151367 213.128189 1937.026123 213.164658 30792.558594 214.167542 7581.806152 215.143555 11609.626953 215.179642 15508.646484 216.147034 1047.991211 217.15918 9571.614258 219.121582 1364.624023 219.174744 1459.062134 221.132339 1085.903809 223.148392 14055.275391 224.151871 4943.253418 225.164078 25380.509766 226.118835 1684.756714 226.16774 2246.589111 227.143021 7565.698242 227.179764 21137.853516 228.183289 2059.442871 229.15892 12586.65332 229.195572 2507.61377 230.162766 2229.189697 231.174637 4900.782227 231.3871 1102.806641 235.148483 2335.765869 237.164291 11505.444336 238.168121 2113.143066 239.142822 1319.395386 239.179733 20299.214844 240.182938 2426.900879 241.159302 6300.704102 241.195679 17177.533203 242.198669 2030.407593 243.174637 7163.419922 243.211594 1807.589966 244.178192 1117.138306 245.190353 4397.944824 248.095322 7051.351074 249.163757 9069.494141 250.111267 4621.654785 250.167191 1754.896606 251.179764 32943.484375 252.185364 9344.223633 253.15834 1268.169189 253.195511 72718.492188 254.198578 18752.009766 255.174789 12673.84082 255.210953 6811.603516 256.178131 2082.770508 256.214386 5345.925293 257.19046 6195.702637 257.227051 1821.123169 258.194092 2239.198975 259.205414 1345.245605 263.133301 1206.177124 263.179657 6072.958984 264.123627 7020.660156 264.181824 1523.76062 265.125977 1333.370483 265.195618 5947.191895 266.198212 1303.643921 267.174408 7575.26123 267.21109 34406.863281 268.129944 1308.138672 268.214844 9437.591797 269.190247 78468.375 269.22821 1526.047729 270.19397 16031.683594 271.206177 17070.751953 272.209473 4230.681152 273.221741 1240.242188 277.195679 6460.861328 278.198853 1700.37146 279.211121 18527.443359 280.214386 4099.986816 281.190277 5748.977051 281.226959 8121.946289 282.193756 1933.513916 283.206116 2614.795898 283.242035 2283.992432 284.197144 4316.516113 285.156372 4735.994141 285.221466 4485.929199 287.20047 1837.527344 291.210602 1578.223633 293.22702 4604.365723 294.181946 1592.940674 294.23056 1850.905518 295.206085 7693.845703 295.242065 6184.001953 297.22171 10435.268555 298.224518 1564.268921 299.237122 2633.811035 303.211121 1521.372314 304.213623 1360.728394 307.207062 1693.854004 307.242645 4379.032227 308.210541 1185.449097 309.222107 1814.156738 309.257935 2325.842773 310.262329 1770.622681 319.24231 20841.845703 320.246429 11996.208984 321.221039 2176.093262 321.25824 18425.914062 322.26178 4435.325684 328.158051 2157.811035 335.238251 1490.771484 337.253296 29436.957031 338.256561 18963.46875 340.159027 6428.730957 347.272461 1783.724487 349.28952 46165.515625 350.292572 10989.836914 354.173889 5111.894043 354.250977 1373.711914 355.263641 6803.112793 356.188934 1364.301514 356.266815 5572.101074 359.273621 19768.341797 360.277618 6539.334961 365.28479 4145.456055 367.300049 42005.878906 368.302887 12086.408203 377.284363 95745.796875 378.287659 29370.921875 379.295959 1968.991699 389.691559 1163.285156 393.279816 1203.490723 395.294952 68062.953125 396.297546 21490.400391 422.234711 1594.561523 431.877991 1171.3573 447.347656 4181.054688 473.326385 1283.773438 490.332581 2531.774414 492.313599 1946.879761 502.299347 94761.398438 503.302612 32491.630859 504.31662 8522.217773 518.326965 10545.819336 519.333313 8187.942871 520.311096 134653.203125 521.31427 51060.640625 521.353394 1370.661133 522.318359 6765.806152 523.172607 1117.662231 536.340393 8607.518555 537.343445 11859.274414 END IONS BEGIN IONS TITLE=CCMSLIB00013579127 PEPMASS=573.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 180.0601; sirius atomic difference: 3C, 4H, 10N; buddy atomic difference: 13C, 8H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579127 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579127 SCANS=106 55.018368 816.319946 55.054775 10218.210938 56.791996 847.647766 57.034073 851.585876 57.070408 4452.918457 67.054642 12953.068359 68.058029 1029.7677 69.07029 8309.626953 70.065552 1060.107788 71.049477 1587.67749 72.081055 4943.027344 74.060204 1013.312256 77.125549 1001.630981 78.030342 1003.728821 79.05442 8481.793945 81.070099 42678.824219 82.073479 2379.420898 83.085716 11608.34668 84.081032 4050.185547 85.028725 837.825073 85.065002 10914.543945 86.096588 27799.181641 87.05526 1421.481323 87.099922 2450.088623 88.039497 2289.417969 91.054298 15403.363281 92.057587 1043.288574 93.070023 31316.230469 95.049255 19596.947266 95.08567 68510.5625 95.169884 1089.510498 96.089005 4216.927734 97.064972 2565.550537 97.101372 45012.21875 98.02388 1196.870972 98.104568 2668.560791 99.080627 1235.297852 101.089561 985.752563 103.039261 1165.860962 103.904846 917.989197 105.070206 25080.814453 106.073311 1615.202393 106.998322 917.432617 107.049248 1908.537109 107.082405 1866.734497 107.085838 29974.433594 108.01152 4149.705078 109.061638 1161.981567 109.065079 1783.225342 109.101517 52268.765625 110.104851 5423.01709 111.080688 2379.797607 111.117058 4008.304199 111.609062 949.862244 112.724022 1046.294189 116.070908 1147.350342 117.070274 4973.705566 119.049599 12492.390625 119.085922 26767.460938 120.081268 4633.387695 120.089203 2386.879639 121.065254 4434.004395 121.101593 39253.035156 122.105042 2399.568115 123.044487 17000.005859 123.080956 12412.128906 123.117264 22841.595703 124.043442 1109.814209 124.047844 3861.860596 124.120827 1428.003296 125.096565 11962.092773 126.022438 204664.59375 127.025757 2554.584717 127.050575 1623.242432 127.112228 4522.25293 128.190948 1092.835083 129.070236 2557.058838 129.102936 2052.128174 131.086105 20255.283203 133.101761 28792.025391 134.105042 5213.680176 135.081161 2408.890869 135.117386 25024.46875 136.07634 183596.78125 136.120697 2185.953369 137.060379 1794.101196 137.07959 34483.984375 137.096771 6207.366211 137.132965 8135.586426 139.112518 1639.764404 141.091385 1089.351807 143.086044 17316.751953 143.107559 1298.248169 143.118073 1696.298462 144.077133 7067.475586 144.089218 2071.092773 145.101685 43843.238281 146.105011 6498.812012 147.044495 11677.700195 147.117325 44429.476562 148.047638 1849.596924 148.12059 8030.395508 149.096527 6768.364746 149.13298 23373.898438 150.136215 1962.929077 151.112137 9332.129883 151.148376 2286.446533 151.777161 995.087036 153.091385 2311.449219 155.086075 10315.894531 157.10144 31775.804688 157.134003 1644.118164 158.105011 4365.055176 159.117065 79925.710938 160.12027 10278.555664 161.096313 4873.682617 161.127289 1065.605835 161.13266 76689.71875 162.135941 12819.445312 163.111923 13763.358398 163.148285 10131.4375 165.054977 146213.703125 165.091324 1578.075562 165.127441 9099.456055 166.058365 25122.992188 167.070358 1541.283203 167.106415 1810.365356 168.454605 1017.547241 169.101364 15065.976562 170.104568 2581.800537 171.117386 20367.970703 172.072174 10262.650391 172.120605 1844.977661 173.096832 2130.168213 173.132996 40957.910156 174.136597 7590.632812 175.111908 13396.717773 175.148651 36185.367188 175.155914 1819.641357 175.724518 1221.146362 176.115494 2094.458984 176.152252 4897.652344 177.127747 9694.788086 177.164124 2086.45166 179.106934 1374.705566 179.143616 2555.498047 180.10231 1561.234985 181.101547 4896.810547 182.081863 295895.46875 183.085266 58306.464844 183.117615 18721.167969 184.087189 2535.083496 184.121033 2474.254639 185.133469 26249.363281 186.136612 2656.201904 187.112152 5552.179688 187.148758 26254.955078 188.152084 5463.696289 189.128082 10106.376953 189.164749 7852.535645 190.16806 2443.00415 191.106934 1728.453003 191.143646 6262.255859 195.117828 8666.746094 197.133286 18875.511719 198.136826 5716.963379 199.148911 35237.28125 200.152328 6316.831055 201.128113 4951.820312 201.16452 18863.996094 202.168304 2170.220459 203.143661 5268.291504 203.179672 5661.246582 204.14711 1744.151733 205.158905 1201.171631 207.137604 1231.113525 209.133057 43045.019531 210.136444 10977.603516 211.148697 43443.429688 212.151794 8747.151367 213.128189 1937.026123 213.164658 30792.558594 214.167542 7581.806152 215.143555 11609.626953 215.179642 15508.646484 216.147034 1047.991211 217.15918 9571.614258 219.121582 1364.624023 219.174744 1459.062134 221.132339 1085.903809 223.148392 14055.275391 224.151871 4943.253418 225.164078 25380.509766 226.118835 1684.756714 226.16774 2246.589111 227.143021 7565.698242 227.179764 21137.853516 228.183289 2059.442871 229.15892 12586.65332 229.195572 2507.61377 230.162766 2229.189697 231.174637 4900.782227 231.3871 1102.806641 235.148483 2335.765869 237.164291 11505.444336 238.168121 2113.143066 239.142822 1319.395386 239.179733 20299.214844 240.182938 2426.900879 241.159302 6300.704102 241.195679 17177.533203 242.198669 2030.407593 243.174637 7163.419922 243.211594 1807.589966 244.178192 1117.138306 245.190353 4397.944824 248.095322 7051.351074 249.163757 9069.494141 250.111267 4621.654785 250.167191 1754.896606 251.179764 32943.484375 252.185364 9344.223633 253.15834 1268.169189 253.195511 72718.492188 254.198578 18752.009766 255.174789 12673.84082 255.210953 6811.603516 256.178131 2082.770508 256.214386 5345.925293 257.19046 6195.702637 257.227051 1821.123169 258.194092 2239.198975 259.205414 1345.245605 263.133301 1206.177124 263.179657 6072.958984 264.123627 7020.660156 264.181824 1523.76062 265.125977 1333.370483 265.195618 5947.191895 266.198212 1303.643921 267.174408 7575.26123 267.21109 34406.863281 268.129944 1308.138672 268.214844 9437.591797 269.190247 78468.375 269.22821 1526.047729 270.19397 16031.683594 271.206177 17070.751953 272.209473 4230.681152 273.221741 1240.242188 277.195679 6460.861328 278.198853 1700.37146 279.211121 18527.443359 280.214386 4099.986816 281.190277 5748.977051 281.226959 8121.946289 282.193756 1933.513916 283.206116 2614.795898 283.242035 2283.992432 284.197144 4316.516113 285.156372 4735.994141 285.221466 4485.929199 287.20047 1837.527344 291.210602 1578.223633 293.22702 4604.365723 294.181946 1592.940674 294.23056 1850.905518 295.206085 7693.845703 295.242065 6184.001953 297.22171 10435.268555 298.224518 1564.268921 299.237122 2633.811035 303.211121 1521.372314 304.213623 1360.728394 307.207062 1693.854004 307.242645 4379.032227 308.210541 1185.449097 309.222107 1814.156738 309.257935 2325.842773 310.262329 1770.622681 319.24231 20841.845703 320.246429 11996.208984 321.221039 2176.093262 321.25824 18425.914062 322.26178 4435.325684 328.158051 2157.811035 335.238251 1490.771484 337.253296 29436.957031 338.256561 18963.46875 340.159027 6428.730957 347.272461 1783.724487 349.28952 46165.515625 350.292572 10989.836914 354.173889 5111.894043 354.250977 1373.711914 355.263641 6803.112793 356.188934 1364.301514 356.266815 5572.101074 359.273621 19768.341797 360.277618 6539.334961 365.28479 4145.456055 367.300049 42005.878906 368.302887 12086.408203 377.284363 95745.796875 378.287659 29370.921875 379.295959 1968.991699 389.691559 1163.285156 393.279816 1203.490723 395.294952 68062.953125 396.297546 21490.400391 422.234711 1594.561523 431.877991 1171.3573 447.347656 4181.054688 473.326385 1283.773438 490.332581 2531.774414 492.313599 1946.879761 502.299347 94761.398438 503.302612 32491.630859 504.31662 8522.217773 518.326965 10545.819336 519.333313 8187.942871 520.311096 134653.203125 521.31427 51060.640625 521.353394 1370.661133 522.318359 6765.806152 523.172607 1117.662231 536.340393 8607.518555 537.343445 11859.274414 END IONS BEGIN IONS TITLE=CCMSLIB00013579128 PEPMASS=577.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 168.0566; sirius atomic difference: 7C, 8H, 2N, 1O, 1S; buddy atomic difference: 4C, 4H, 6N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579128 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579128 SCANS=107 55.018112 2224.933105 55.054607 11945.599609 56.049896 2278.944336 60.044704 14878.921875 60.081009 12375.892578 62.060238 258136.390625 67.054337 17847.041016 68.049362 2407.638672 69.033516 2990.230713 69.070068 4831.112305 70.065208 14049.899414 71.657036 2909.999512 72.080795 2905.801758 79.054192 17231.136719 81.0336 3286.031738 81.069809 23746.322266 82.036736 1899.076416 83.085655 7600.492676 84.044357 31780.970703 84.080688 2331.682617 85.028236 2221.181152 85.064766 9189.976562 86.096375 13053.230469 91.05423 10525.631836 93.069893 23958.677734 93.133331 2096.236816 95.085487 27889.095703 96.044273 19515.302734 97.028488 4233.131348 97.047432 2344.147949 97.100929 2292.579102 98.060066 18398.980469 99.063171 2934.684814 105.069862 29486.126953 107.085434 29190.15625 108.01136 11043.500977 108.044487 3709.874268 109.028313 2277.244629 109.064674 3183.821045 109.101006 13427.786133 117.069633 4671.322754 119.085365 30747.052734 121.100945 16697.664062 123.080185 4903.686035 123.116417 3114.70459 126.021881 160980.484375 126.054825 49670.945312 127.058189 14283.027344 129.069839 2621.822021 131.085617 21793.398438 133.100861 23062.564453 135.117004 12191.93457 138.054932 38520.847656 139.058258 9389.806641 141.018234 2600.497314 143.085693 17164.769531 143.231598 1854.536987 144.065445 36366.050781 145.068817 7384.036133 145.101105 25287.451172 147.116562 17748.859375 149.132523 9324.97168 153.283569 2197.775146 155.085236 9136.958984 157.101166 25853.078125 159.116531 33792.6875 161.132446 13239.887695 168.065094 4457.322266 169.069168 3086.837891 169.100403 14395.27832 171.11676 20524.904297 173.132843 9748.935547 175.11142 3885.269043 175.147537 4765.390625 181.100266 3517.768066 183.117218 18547.857422 185.096634 3245.397461 185.132477 25318.511719 186.076096 30083.017578 187.079651 9008.142578 187.148071 13135.777344 197.132782 10756.443359 197.81955 2262.740723 199.148239 33130.785156 201.164459 9595.488281 204.086334 43044.367188 205.090576 15599.100586 208.063339 34006.441406 209.132339 60741.167969 211.148361 18862.515625 213.163818 24486.822266 215.18013 5153.187988 223.148254 4025.400391 225.162949 15158.956055 227.142914 52643.835938 227.178467 21782.929688 229.158356 4609.624512 237.163452 3839.253174 241.158203 4889.958496 241.194931 11685.775391 243.174591 2229.158691 248.095184 3737.954102 251.180206 2389.592529 253.194077 2783.808838 255.172653 3486.27832 293.22641 9294.979492 295.205658 2790.440674 295.240356 3203.987061 319.241455 48005.871094 319.276306 2902.236816 337.251709 92636.476562 365.319061 4497.993652 371.705658 2170.901611 383.330444 10304.712891 462.266815 330693.90625 463.270996 25622.457031 480.277435 127061.335938 480.346924 2939.468262 481.28067 7750.151855 498.287048 36811.085938 516.299622 3821.534668 577.350708 25497.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013579129 PEPMASS=578.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579129 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579129 SCANS=108 51.84269 1169.944702 55.018265 1528.257812 58.065521 2165.397949 70.065201 2720.125244 72.081017 264936.21875 73.084312 1948.405151 79.054619 1752.24353 84.080833 6657.543945 86.096382 1910.527832 92.235123 1604.838013 93.069946 1641.859741 93.882622 1415.328003 95.085381 2905.094727 99.091606 9736.256836 100.075615 140141.765625 101.078979 2547.63623 105.070305 2738.057373 107.085571 1809.46167 112.07563 33212.617188 112.111908 9924.78418 114.065727 1452.285767 114.091309 30397.753906 117.101982 20139.714844 123.116051 1605.752441 133.101273 2253.375732 136.074951 1680.308228 140.067978 3576.094482 140.107101 2423.453613 145.101288 2805.763916 147.117249 3024.455566 154.12291 3752.68335 157.101334 2143.608643 159.11705 3276.027344 161.132721 2667.58667 169.1017 2029.277222 170.165314 24547.871094 171.118042 5632.736816 171.149124 122779.195312 172.153229 3180.34375 173.132233 3108.547363 183.116623 2416.9375 187.148483 2168.451416 188.175705 68651.40625 189.179947 2863.863281 195.475174 1553.811035 199.147125 3418.942627 209.132751 6716.106445 211.147842 9418.251953 213.163528 7600.023438 223.148056 3162.200195 225.16362 3022.932861 227.143997 4999.125488 227.179184 2213.304932 229.158493 2758.772461 237.16391 2488.435059 241.159241 1539.425781 243.171967 2029.333496 249.392227 1459.835693 270.219635 1775.305664 293.226562 7136.029297 295.207153 3120.800049 295.242279 6135.141113 311.237488 3285.21167 319.241852 20991.388672 320.21225 1682.543335 320.247772 2994.036621 326.14328 1746.716431 337.25235 22366.859375 338.256836 1638.452637 345.097717 1465.99585 393.326508 8330.99707 394.31012 64158.902344 394.391846 1930.821655 395.311646 8154.204102 411.336578 2065.644531 412.320343 36803.226562 413.32431 6603.380371 429.347656 2175.952637 430.330261 14291.576172 431.801178 1991.082275 448.344025 6184.737793 453.345276 2052.534424 464.403931 7333.336426 482.411133 3854.642578 507.392517 12222.158203 508.397217 2049.313477 524.420898 86108.578125 525.420654 19221.748047 542.431519 93148.390625 543.433228 17012.001953 560.442627 50926.890625 561.442505 6524.885742 578.452698 351573.90625 579.361694 3477.399414 579.455261 77842.625 END IONS BEGIN IONS TITLE=CCMSLIB00013579130 PEPMASS=584.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 175.0313; sirius atomic difference: 6C, 9H, 1N, 3O, 1S; buddy atomic difference: 6C, 9H, 1N, 3O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579130 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579130 SCANS=109 81.070084 5351.242676 82.673592 2939.485107 85.065254 3389.676025 86.99012 17665.564453 93.069786 5865.475098 95.085388 4168.337891 102.001038 3476.09668 105.000641 42794.429688 105.069588 4453.722656 105.680496 3643.823486 107.085648 3990.37085 119.085831 5029.027832 120.011436 6064.037598 121.101463 5880.524414 126.297455 3275.108887 131.086853 3681.671875 133.031799 9217.923828 133.101059 3652.335205 135.116928 7049.880371 145.101395 5730.799316 147.117233 10305.249023 148.006302 9429.207031 148.04277 158302.0 149.132767 5158.425293 157.101257 6165.375 159.117081 14414.512695 161.132614 22105.800781 163.112442 3324.156006 171.116943 5163.258301 173.132584 11008.108398 175.111191 4438.860352 175.148849 6199.515625 177.021378 12334.256836 177.128235 3355.910156 183.118073 4438.071777 185.132614 6093.444824 187.111908 3962.256104 194.048309 473425.125 199.148102 8515.52832 209.132675 9861.070312 211.148285 7054.988281 213.163971 10278.617188 223.149002 5114.807617 226.173828 3201.261719 226.950714 3122.014893 227.143127 6588.914551 227.179062 4843.730957 229.159653 4426.608887 237.163223 6007.517578 241.158249 6869.742188 251.181396 3829.55249 263.180023 4245.888184 276.089996 5835.721191 309.256226 5231.999023 319.242706 32924.644531 337.252777 54017.078125 355.264099 15297.054688 363.562958 3901.407227 369.7005 3476.923096 473.968109 4262.878418 530.294006 34405.878906 548.303772 72226.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013579131 PEPMASS=537.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0575; sirius atomic difference: 5C, 8H, 2N, 2O; buddy atomic difference: 5C, 8H, 2N, 2O; spectral library match to CCMSLIB00006582256, Gln-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579131 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579131 SCANS=110 53.348129 8418.381836 55.054691 19591.808594 56.100498 7693.46875 57.070171 8332.073242 61.087772 8867.230469 67.015709 7600.334961 67.054565 47925.886719 68.814789 6777.205078 69.03392 6976.609375 69.070091 15445.224609 69.913795 8217.923828 73.028618 82978.53125 74.280884 8142.805664 79.054314 52084.152344 80.05481 9848.643555 80.286758 9417.939453 81.069992 135291.109375 83.060371 411460.90625 83.085335 18027.396484 84.044373 732284.25 85.047493 8721.569336 85.064812 98049.867188 86.059769 10728.179688 87.043976 53951.296875 89.059647 175058.0 90.319115 9310.291992 91.022797 8018.015625 91.054054 47467.335938 91.51915 8871.672852 93.069824 125012.429688 95.085487 155013.71875 97.064583 10223.902344 99.043732 11043.495117 99.080589 10125.523438 100.075554 11356.222656 100.270813 9638.59375 100.842606 9200.213867 101.070847 471889.9375 102.055038 109575.109375 102.067436 21743.220703 105.069756 143149.953125 107.085442 199730.015625 109.064682 16286.820312 109.101067 96609.171875 111.080284 19793.839844 115.074562 9798.585938 117.069443 39167.636719 119.085388 155964.328125 121.065567 13041.427734 121.076599 9975.208984 121.101074 110767.929688 123.080208 115510.4375 123.116814 47816.652344 125.095848 115744.25 129.065643 2326461.75 130.049713 3014655.0 131.052917 36299.148438 131.085419 132071.5625 133.085754 88247.757812 133.101074 142955.4375 134.089828 9052.457031 135.116623 88115.90625 135.36467 8904.305664 137.095642 37113.933594 143.085617 81377.1875 145.100922 154982.109375 147.076248 3420949.0 147.115494 123908.703125 148.060303 60065.980469 148.079865 83396.648438 149.095612 33942.121094 149.132004 41410.570312 151.111908 37937.71875 155.085281 55947.332031 157.101105 142664.015625 159.116653 193211.78125 160.11972 12444.352539 161.095901 9617.157227 161.132385 110851.6875 163.111511 14493.016602 163.148163 13078.799805 165.127716 11261.566406 168.065231 16895.275391 169.10141 67407.171875 171.11705 106901.210938 173.096481 10537.357422 173.132401 87141.828125 175.111633 60086.175781 175.147491 62334.878906 177.112167 13500.624023 177.127121 34576.070312 181.100922 47384.738281 182.916382 8670.833984 183.116516 89768.046875 184.060104 20413.099609 184.096359 12986.460938 185.092331 45306.257812 185.132431 126337.320312 186.075562 57028.097656 187.11142 42238.726562 187.147827 86756.125 188.69603 9625.856445 189.127167 50631.957031 189.163559 40616.300781 191.142288 16802.912109 195.116333 43427.640625 196.126068 9248.521484 197.132782 65432.738281 199.147934 207098.859375 201.126556 10802.057617 201.163086 70249.601562 203.142761 34268.304688 207.117676 9910.626953 209.132385 605421.5625 210.136017 42426.199219 211.148071 213894.546875 212.091507 128995.148438 212.154419 9675.210938 213.128494 13640.625977 213.163345 331664.9375 214.167084 14850.974609 215.143158 41486.816406 215.18074 62765.691406 217.158691 14086.464844 221.134323 14444.523438 223.147934 196176.34375 224.153137 11090.572266 225.163544 222836.15625 227.143127 464382.4375 227.178574 221323.078125 228.146347 19621.099609 228.18277 13784.044922 229.118683 100602.5625 229.158127 183562.640625 231.174713 19667.232422 235.147034 43720.058594 237.16362 179506.234375 238.166687 18322.960938 239.178787 77455.421875 241.157806 107760.789062 241.194534 83018.625 243.174179 108139.398438 245.158508 9623.740234 245.188889 14919.963867 249.163498 50995.890625 251.179306 45822.066406 253.157959 9238.449219 253.195312 45840.328125 255.174072 203294.546875 255.200943 12892.52832 255.209854 9876.537109 263.179108 110800.3125 263.89212 9460.130859 265.194977 33947.019531 269.150513 13170.827148 269.189911 34425.167969 277.194519 72132.835938 279.209869 16357.019531 281.190033 51109.40625 281.224274 11986.363281 283.167847 12482.741211 283.205688 34939.671875 291.210785 14852.196289 293.225861 107504.101562 294.228729 14858.323242 295.204803 312105.78125 295.241089 109155.71875 296.206879 17042.818359 309.18631 10050.021484 309.220581 50467.59375 309.256592 127390.101562 311.235413 30775.496094 319.241302 1162552.625 320.245178 99167.398438 337.251862 2475239.75 338.254791 202955.5625 354.278015 43722.367188 355.262207 130714.210938 438.29776 15103.450195 447.346375 20373.259766 465.310394 80603.8125 466.294373 184453.703125 467.298645 16748.615234 483.321106 1775324.375 484.323975 233646.1875 501.331604 458386.0 502.332275 57161.335938 519.343384 181534.265625 520.343445 14524.628906 537.353577 19077.238281 END IONS BEGIN IONS TITLE=CCMSLIB00013579132 PEPMASS=527.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 118.0745; buddy atomic difference: 3C, 10H, 4N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579132 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579132 SCANS=111 55.018345 2534.919434 55.054752 12294.570312 56.049927 16519.195312 57.033909 2215.234131 57.070343 3173.962158 58.041698 3412.973877 59.049408 3387.827148 60.044544 1880.925171 64.231598 1306.920776 67.054634 14686.821289 68.750366 1428.348999 69.033707 3223.137451 69.070107 21517.169922 69.841415 1422.879517 70.065361 25736.648438 71.049408 8636.433594 72.044556 1402.667603 72.081062 17446.46875 72.266251 1422.423218 72.838982 1353.493896 73.028519 19606.601562 73.064964 3476.927002 74.060204 42346.691406 74.064049 2687.966309 79.054214 11298.986328 80.054382 7084.172852 81.033386 2646.367188 81.069939 58857.742188 82.065369 2081.866211 83.049049 6926.101562 83.085434 9084.499023 84.044464 7213.953125 84.08075 37117.609375 85.064812 22360.003906 86.096405 52819.332031 87.043983 18279.351562 87.099907 1548.916504 89.059624 51775.992188 90.055069 1661.137085 90.062744 1826.124634 91.054169 9679.905273 93.069885 35530.671875 95.049126 12394.980469 95.085373 56157.351562 95.463089 1748.015381 97.064606 8674.706055 97.100822 8309.376953 98.096344 3189.275146 99.043831 2688.824707 99.080223 16296.285156 100.111984 6881.869629 101.059715 2789.175049 102.054832 55660.367188 102.067307 8695.936523 103.038857 3677.531494 103.122704 2506.384033 105.069939 20018.689453 107.085335 44948.929688 109.064507 8608.578125 109.101067 63370.308594 110.071426 6037.121094 110.096283 2450.416748 110.104248 2472.728027 111.043633 1902.313599 111.080269 9490.213867 111.1166 3208.865234 112.075607 1465.474487 113.059395 3471.242432 113.095757 3617.81665 115.075409 3399.131836 116.070496 12864.859375 117.069862 7163.639648 118.086189 1996.537354 119.085205 22417.742188 120.065376 180586.484375 120.080437 18467.685547 121.028336 2581.958008 121.064941 1700.63147 121.101112 34392.921875 122.104637 2606.038086 123.080719 11343.317383 123.116531 29143.007812 124.075584 8582.767578 125.059601 2592.906738 125.096069 15424.625977 126.063049 1716.630615 127.07505 2711.281738 127.111649 8559.145508 128.070419 2158.671143 129.101974 8765.90625 130.06427 1861.44873 130.086472 6281.314941 131.070282 1733.739868 131.08548 13592.272461 132.102783 2402.504883 133.085709 25623.548828 133.100861 20394.101562 134.515091 1654.489258 135.080688 9771.933594 135.116623 28123.285156 137.059631 3976.953857 137.095749 10568.90625 137.132309 7914.687988 138.090836 5640.152344 139.074905 10644.355469 139.084473 1632.883301 139.11145 10710.635742 139.122513 3149.757568 141.090958 2567.960449 143.085175 7672.159668 143.106644 3348.492432 144.079376 1994.271606 145.101151 24319.335938 146.093369 2205.051025 147.11673 26128.707031 148.075119 7096.125488 149.096085 13850.280273 149.132767 20273.703125 150.057632 1784.624756 151.07489 10408.147461 151.111313 8416.897461 151.147842 1912.214233 153.126938 9301.579102 155.107162 1740.786865 156.065155 2773.30957 156.076584 2777.554932 156.101837 3119.749512 157.101456 11513.265625 159.116653 25274.332031 159.14917 1670.708252 161.096252 2688.325439 161.132294 18116.847656 162.090546 2840.389404 163.074585 3189.881348 163.11142 14134.84375 163.147827 8233.041992 165.090927 119611.15625 165.127151 3317.682861 166.085846 10090.432617 167.069717 2777.724365 169.100876 6831.681641 169.121964 2956.987305 171.11618 10772.90625 171.252167 1751.886597 173.095413 3738.915771 173.132523 12363.00293 175.111374 3523.261719 175.147949 10007.155273 177.090836 12106.21582 177.111877 9295.936523 177.127274 5817.834473 177.164093 7479.785156 179.070114 28029.980469 179.106613 6724.179199 180.101959 8107.930176 181.102707 2655.608643 181.120926 2206.681396 183.116562 8659.288086 183.137024 1798.002808 185.131989 11815.415039 187.110535 6087.262207 187.148163 11210.208984 189.090683 10004.427734 189.127167 12170.655273 189.162979 2503.592041 191.106003 10828.969727 191.177948 2078.034424 193.085434 2151.655029 195.065125 7762.190918 195.116409 3532.554932 195.136261 2495.090576 197.132172 9761.198242 199.111923 5797.778809 199.148071 17995.539062 201.126465 7470.327148 201.163666 7775.983398 202.107681 19820.615234 203.105835 20817.962891 203.143143 7125.212402 203.179413 3704.713135 205.122498 32116.201172 209.132248 44980.160156 211.148468 15816.071289 213.125565 7657.462402 213.164047 26480.070312 215.016296 2783.320068 215.106323 6578.343262 215.143372 6014.992676 215.178818 3689.975342 217.121704 15236.507812 217.157379 2745.962402 219.138245 3940.183838 221.115524 3234.817871 221.13562 2550.734131 223.147903 10843.618164 225.162857 12713.665039 227.143188 29529.34375 227.179626 16639.833984 227.200333 3615.971924 229.121368 2930.092773 229.157104 11340.00293 231.137451 8872.952148 231.173996 2156.878174 237.162933 9890.381836 239.143707 1826.142578 239.179062 3601.759766 241.122299 2676.874756 241.157074 7603.658691 241.195114 6981.09668 243.137405 9371.619141 243.174057 7413.418945 251.146927 2254.404297 251.17749 2921.784912 253.121445 2002.976685 253.19252 2200.927734 255.138107 2019.262329 255.173676 8653.761719 259.132965 2456.150391 261.146881 6192.23291 263.179901 6821.865723 269.153076 2651.032471 269.185974 4052.780762 271.167938 7417.425293 281.188477 3440.164307 283.170227 6829.28418 285.184326 3325.312988 293.187592 2007.637695 293.223419 3102.119141 295.165375 2135.702881 295.204132 6696.278809 295.240601 7650.031738 301.179626 3080.366699 303.165253 2144.680908 309.220825 3113.85498 309.254974 5624.761719 319.241638 63605.816406 320.244202 2942.737793 335.216766 2412.09082 337.252106 124262.3125 338.256866 12155.314453 347.220093 3202.400391 355.262299 8548.444336 366.276306 2869.637207 410.309418 2188.341064 437.304901 9370.749023 438.300171 8967.492188 447.346436 23060.265625 448.349213 3004.32666 455.314209 14815.578125 456.31073 169602.765625 457.312683 18893.880859 473.324768 3129.980713 474.320312 59792.53125 475.319794 6969.722168 492.331696 14042.890625 510.343109 8275.692383 526.296021 3134.182129 527.30011 48720.132812 527.369629 1604.736938 528.29364 11594.387695 END IONS BEGIN IONS TITLE=CCMSLIB00013579133 PEPMASS=535.41 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 126.115; sirius atomic difference: 7C, 14H, 2N; buddy atomic difference: 7C, 14H, 2N; putative explanation: N-acetyl-cadaverine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579133 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579133 SCANS=112 51.494415 2377.614502 52.921959 2167.714844 55.054726 13593.589844 55.749084 2679.945557 57.033768 2577.80957 57.070408 4301.041504 59.04953 2749.981934 60.04483 10780.800781 60.081238 10722.94043 60.479183 6368.060059 67.054573 14530.579102 67.273247 2394.331543 68.941521 2954.941162 69.070213 26058.101562 70.065323 5428.875977 71.049469 4196.891602 72.044525 36736.003906 72.081009 23645.544922 73.028618 22216.251953 73.065231 4673.120605 79.054466 15256.542969 80.05468 12525.373047 81.069992 50049.617188 81.720459 2196.556396 83.04924 3410.382568 83.085587 13630.419922 84.080948 25261.398438 85.028496 47322.316406 85.064735 20725.835938 86.060043 4047.684082 86.096466 413150.9375 87.04393 20462.542969 87.099739 4278.695801 88.039276 2710.849365 89.059669 79963.632812 89.23243 2658.3125 91.054375 19850.378906 93.069908 37668.710938 95.08548 53944.84375 95.997253 2423.675781 97.064545 4787.407227 97.101143 11237.538086 99.080193 3671.016846 102.067268 4159.33252 103.039261 2726.923828 103.1231 6450.596191 105.069855 31967.970703 107.009567 2878.73584 107.085503 51374.425781 109.064827 3975.054688 109.101013 33803.480469 111.080399 5568.648438 113.059738 3486.44751 115.074806 3650.030273 117.038292 2938.846924 117.069817 20452.65625 119.085274 52843.324219 121.064827 4151.367188 121.101074 37015.855469 122.387535 2735.877686 123.080139 22407.388672 123.116684 18589.185547 124.0811 3132.470947 125.096085 16503.847656 126.091232 28789.458984 127.112114 3760.5354 127.122269 2553.922607 128.106918 553660.625 129.06958 5662.597656 129.102127 5387.341309 129.110413 16015.427734 131.085251 32446.976562 131.192551 2323.768066 133.085968 34819.695312 133.100937 35738.234375 135.079926 3326.227295 135.116943 31507.210938 136.375732 2924.175293 137.096588 6041.591797 137.132568 3532.181641 143.085327 18921.951172 144.102036 4474.874512 144.719254 2596.746582 145.102524 45838.839844 145.133514 1719501.5 146.136948 54725.640625 147.080063 5846.587402 147.116623 37512.777344 149.096222 12482.859375 149.13208 13535.231445 151.111526 9391.993164 154.121048 2912.291016 155.085693 19278.626953 157.101227 52229.988281 158.105225 5411.276367 159.116837 61277.289062 161.095963 5867.898438 161.132492 34759.625 163.111603 6306.463379 163.148315 6207.958984 168.138 15289.095703 169.1008 12247.841797 171.115738 32357.544922 173.095779 2718.05127 173.132324 25832.287109 174.073486 3820.746826 175.09729 3423.013916 175.111084 20893.857422 175.148026 17394.921875 177.111877 14225.995117 177.127579 10542.310547 181.101044 10929.969727 183.116455 23499.173828 183.133682 2529.160156 183.148941 24373.667969 185.13237 32508.876953 185.164581 12970.359375 187.111664 13296.378906 187.148254 22009.923828 187.795364 3154.503418 189.127747 5873.037109 189.164261 4518.299316 191.082977 5478.436035 191.106613 3884.984131 191.142929 4030.474854 195.115906 4476.643555 197.132858 15041.328125 199.111008 6324.465332 199.147095 60429.9375 200.150955 2792.385742 201.127899 11703.464844 201.164032 20712.919922 203.143448 3272.710205 209.132401 90681.34375 211.147934 29106.904297 213.127594 10405.415039 213.163864 96567.234375 214.166107 5979.501953 215.143555 4635.581543 215.17984 13178.679688 217.12262 18252.371094 217.158859 4677.459473 218.125519 5783.138184 219.138031 17125.263672 223.148254 27447.240234 225.162918 30878.619141 227.14296 78940.75 227.17662 195742.59375 228.179596 12204.40918 229.158279 22718.326172 231.17485 12655.275391 237.163589 19797.314453 239.179779 18866.490234 241.158981 15880.758789 241.194489 37371.394531 243.173187 13327.643555 249.164734 5100.112793 251.178192 5156.109375 253.163055 2432.813477 253.19339 11590.956055 255.175385 22400.515625 255.209091 10553.527344 263.179108 10398.505859 265.193573 5424.121582 267.207977 12322.826172 269.221313 10938.917969 277.194672 5868.408203 279.210083 10365.655273 281.18927 10808.918945 281.222412 13975.706055 283.204102 3274.057373 283.240143 3198.937988 293.225281 23335.392578 295.204681 22058.839844 295.241089 30006.042969 309.222656 5365.650879 309.257355 15742.701172 319.241577 160397.25 320.245056 16506.34375 321.253601 4282.092285 335.269897 4314.139648 337.252197 285419.5 338.254791 25957.117188 355.26532 5001.768555 366.325989 3352.577637 373.287537 2865.838379 387.299103 3536.771973 408.32785 5449.289551 422.342072 23459.455078 439.371307 20869.640625 447.345856 11100.21875 463.369995 26517.722656 481.378601 928954.375 482.382111 130017.171875 495.223602 4152.98877 499.389038 244818.84375 500.396637 28083.011719 513.235229 3782.197754 517.399292 90026.375 518.403625 9708.709961 534.348328 16917.833984 535.28772 8256.677734 535.327332 13036.584961 535.410278 63829.570312 536.318481 5231.845703 END IONS BEGIN IONS TITLE=CCMSLIB00013579134 PEPMASS=535.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579134 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579134 SCANS=113 55.01836 2022.866577 55.054699 11388.823242 56.049778 1271.351196 57.033871 3122.143555 57.070202 7721.98291 64.31778 1672.856567 67.015854 1523.128296 67.05452 25539.431641 69.03363 2389.235352 69.070107 19841.466797 70.065399 20314.460938 70.133492 1610.336792 71.049484 13678.0 71.08577 1751.456543 72.044258 2382.02417 72.08091 12262.027344 73.028534 8715.320312 73.064751 1439.0802 79.054474 16889.734375 81.0336 1834.751953 81.07003 60519.125 82.073242 1964.997192 83.049118 8868.65918 83.085762 12867.208984 84.08091 21559.925781 85.028519 14149.652344 85.064827 16167.295898 86.096504 40289.144531 87.043869 10481.635742 88.039246 2231.021729 89.059723 28298.056641 91.054192 15863.271484 93.064362 1918.602173 93.069862 40609.324219 94.072655 1748.273315 95.048706 9486.5 95.079903 2748.821045 95.085518 59687.363281 96.088921 2259.498291 97.064751 11499.523438 97.10099 7254.251953 99.043945 2296.212646 99.080139 7470.021484 100.075691 2022.485474 101.059654 2507.109619 105.063866 1819.222046 105.06987 21215.238281 107.048584 2007.477051 107.08548 36278.109375 109.064415 7327.025879 109.094048 2693.354248 109.101189 55013.179688 110.070839 7139.418945 110.10392 2656.507812 111.043686 6505.711426 111.080284 8830.448242 112.111984 1440.555664 113.05983 12885.601562 113.0961 1971.875488 115.038727 2414.878662 115.074806 2242.424072 116.070404 2430.802734 117.069801 13878.120117 119.07769 2122.452881 119.085442 29145.9375 120.080681 5044.520996 120.088493 2638.280273 121.064423 3857.169189 121.101166 53388.375 122.104279 2007.579102 123.080536 14072.951172 123.116943 16775.494141 124.075058 3251.726807 125.059753 3768.183838 125.095673 8872.739258 126.091217 3494.024658 127.075912 2836.02832 127.111366 3125.008789 128.069748 7215.751953 128.106979 45385.121094 129.054337 3885.660889 129.069687 2619.334229 129.101959 2538.227051 130.085861 9075.017578 131.085556 18990.941406 133.086395 12174.654297 133.101059 26389.083984 135.080612 16402.150391 135.116562 31467.863281 137.060364 2367.124023 137.096573 13563.943359 137.13176 3266.639404 139.075302 3599.021973 139.111115 7117.171875 139.450867 1946.869141 141.090759 3002.449463 143.071472 1614.040771 143.085449 11057.931641 144.101761 2348.044189 145.101166 24880.429688 145.133499 128616.195312 146.0811 2158.159912 146.137787 2039.248047 147.080032 2940.139893 147.116547 18603.318359 148.004532 2197.360107 149.096222 22224.125 149.131622 8317.168945 151.074921 3643.025146 151.112 12606.348633 153.090714 11447.347656 153.127747 2579.82373 155.106766 3843.206299 157.101212 15244.931641 159.079941 2078.870117 159.116669 15710.0 161.09581 7118.866211 161.132797 18165.322266 162.112152 11037.424805 163.111679 7939.947754 163.137497 1461.301514 163.148041 23211.699219 165.091095 11621.466797 166.08519 2096.809082 167.069611 2357.102051 167.106003 7208.362305 169.100845 2722.681152 169.121368 1540.871216 171.080109 1728.872314 171.11647 11800.111328 173.094955 1946.84314 173.131653 8572.432617 175.110825 10057.266602 175.147598 11453.948242 177.090546 6703.118164 177.127136 3030.073486 177.163696 38824.8125 179.069824 3014.628662 179.105438 2319.98291 179.143265 2071.743408 181.120865 2250.265625 183.116028 7293.584473 185.131592 8005.34082 185.16449 1651.050049 186.134354 2076.913574 187.111435 3804.161621 187.133148 2010.121094 187.148087 43027.691406 189.090378 3146.632568 189.126114 2973.230469 189.162918 2438.453613 191.105042 3109.702393 192.101044 2193.880615 193.122162 1811.230835 195.116058 1858.329468 195.173553 2432.80957 197.13147 3375.871338 199.111343 3179.704346 199.146576 9369.071289 201.1259 2821.734375 201.162399 7093.203125 203.081894 2793.570801 203.105026 7087.211426 203.142899 3385.124756 203.179337 3332.875732 205.122406 5923.117676 205.158356 42147.199219 206.161285 2114.918701 207.099655 2674.550049 209.131546 10940.892578 211.147064 3637.824951 213.126633 2034.139404 213.163391 12859.915039 215.142395 2465.026611 215.17926 3018.059326 217.121445 7409.239746 218.125885 1929.296387 221.153091 5884.652344 222.057755 15715.207031 222.157547 1957.984009 223.147812 4040.159424 223.169342 76944.4375 224.171097 3490.449463 225.163712 2653.921387 227.141388 10019.109375 227.176331 18408.289062 229.159348 1997.218262 237.162338 2705.010498 239.163177 3271.452393 240.166016 3522.205322 241.157135 3541.897217 241.179184 52258.46875 245.152664 2454.033203 251.199905 2492.175049 255.208603 1707.186035 261.146179 15957.152344 263.161407 8069.056641 271.138397 1968.61499 279.155243 2197.862793 295.151123 13098.225586 297.166595 29409.476562 298.169067 1904.553589 301.151459 3027.914062 319.243073 13089.298828 325.197052 3365.57666 335.251251 1926.659424 337.251068 25264.587891 353.268311 13166.449219 355.265198 2121.420898 410.208069 2264.759521 439.36734 2451.774414 447.34552 14127.109375 481.379211 82692.757812 482.378998 3866.931152 491.337799 15459.575195 495.223663 6373.874023 499.303955 7222.859375 499.386993 23166.005859 500.336304 2538.605225 513.233826 2103.679932 517.245728 1498.024414 517.310242 24888.912109 517.396606 5337.294434 518.317505 2800.493652 534.3479 74445.132812 535.322327 221554.09375 536.329224 26251.201172 END IONS BEGIN IONS TITLE=CCMSLIB00013579135 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579135 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579135 SCANS=114 51.400227 826.834595 79.377678 1299.996826 89.479752 1006.029968 101.059624 1110.802734 108.081383 1202.394775 124.377197 1151.508911 126.022339 8107.472656 131.92363 1205.459351 145.102432 1508.535645 199.151001 1467.164185 209.134171 3758.869385 223.87532 1093.296997 227.144089 1977.054688 227.180725 1148.480469 319.243652 2636.716309 337.256744 5961.86377 405.253601 1279.296143 462.276215 6571.31543 463.278259 1594.892212 480.278503 1631.990479 526.664917 1331.111084 END IONS BEGIN IONS TITLE=CCMSLIB00013579136 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0026; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581898, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579136 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579136 SCANS=115 53.619663 973.55011 57.089561 900.423523 64.768784 946.687866 81.070427 1108.554077 89.06015 1473.505615 96.498703 1179.741211 104.343521 1017.458313 118.51207 1018.050232 126.021996 12204.19043 142.989655 1069.969116 149.134567 1673.144897 153.181122 1009.1922 159.086792 987.488831 159.118164 2116.063721 161.133057 1664.814453 199.150467 1545.306519 203.829071 1366.896606 207.941666 1354.2854 208.06546 1395.500977 209.135437 2311.109131 227.146103 2055.06958 319.24762 5568.225098 335.315399 1216.188599 337.252136 11577.376953 338.261078 4325.048828 462.263397 10311.154297 463.277679 1451.652466 478.123657 1382.041138 527.69104 1323.250854 END IONS BEGIN IONS TITLE=CCMSLIB00013579137 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579137 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579137 SCANS=116 50.233452 866.598816 58.450878 1014.094421 61.290764 897.353149 62.221249 1070.860718 63.283401 914.638855 66.746758 1080.069946 68.970253 1027.328491 76.62854 1035.376831 126.021835 10223.654297 194.197403 1211.236206 194.455261 1093.232422 196.436432 1264.966309 199.149307 1421.39856 209.134216 2568.638184 227.14563 2553.420654 308.651733 1280.412598 319.244873 2394.632568 337.257965 7372.117188 338.258942 2168.37793 462.275055 6416.124512 463.273346 1542.193237 498.363129 1265.136475 520.736938 1244.850708 END IONS BEGIN IONS TITLE=CCMSLIB00013579138 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579138 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579138 SCANS=117 52.536564 1910.150146 54.705135 2367.975098 57.182545 1973.885864 81.659584 2088.166748 82.509506 2438.827637 85.065857 2044.389404 85.135742 2155.967041 95.631111 2665.610352 123.857468 2431.015137 126.022362 36390.957031 161.13269 3532.221436 199.148376 2562.033691 208.064148 3373.398926 209.132248 3963.512207 213.164429 2386.35791 215.315735 2649.141846 227.143326 4998.635254 227.180588 2873.857666 315.078094 3629.049072 319.241791 11923.412109 337.253662 24420.253906 462.268799 14885.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013579139 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579139 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579139 SCANS=118 65.856201 2728.941895 88.847626 2405.130371 93.070938 3458.5 101.367767 2898.283936 104.64917 2436.6521 121.10183 2890.748779 122.96701 2778.649902 126.022369 110757.53125 133.101501 3689.03125 135.117371 2631.09375 147.117599 6587.314941 159.117722 10571.316406 159.913376 3095.789062 161.13298 7968.162598 173.133392 4273.395508 175.148895 3856.751709 185.133484 3908.778564 187.14946 2976.42749 199.149826 3657.358887 208.065506 3713.852295 209.134125 6349.566406 213.164429 3102.699707 319.243744 8095.763672 337.252777 15689.367188 355.263458 14433.831055 462.269989 11847.856445 480.28009 9064.134766 END IONS BEGIN IONS TITLE=CCMSLIB00013579140 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579140 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579140 SCANS=119 72.084991 951.179077 75.484825 958.287842 79.898155 989.23468 93.070297 1424.871704 96.597809 1239.667725 100.746895 1286.421509 106.019501 1343.101074 110.276619 1032.486328 126.021858 9685.181641 131.360107 1142.528076 133.101868 1436.226685 159.118439 1263.133179 181.34523 1087.090332 199.150528 1551.992676 208.065704 1512.346313 209.135666 4605.9375 227.146027 2228.490479 296.869171 1139.445435 319.244019 2424.578613 337.25766 7250.724121 338.255981 1409.974121 341.495361 1434.513062 366.621674 1201.884399 462.276031 7377.286621 463.213318 1461.584839 463.276611 4620.352539 END IONS BEGIN IONS TITLE=CCMSLIB00013579141 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579141 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579141 SCANS=120 54.484947 1875.894409 58.094513 2281.744873 59.95137 2334.276367 68.724144 1964.652466 72.229973 1963.901489 81.07045 2684.249756 95.085899 2682.487305 102.012993 2152.98999 125.096481 2653.009521 126.022331 31724.419922 159.118286 2789.141357 162.094315 2413.611084 199.149109 2263.909668 208.063538 4408.150391 209.132614 2838.077393 227.144302 4016.424561 319.242462 11943.598633 337.253479 17785.101562 355.263214 3625.567871 462.266846 14265.473633 END IONS BEGIN IONS TITLE=CCMSLIB00013579142 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579142 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579142 SCANS=121 55.380943 917.733276 72.49353 1014.047913 75.361603 1036.116577 81.070221 1313.005005 112.646027 1247.800659 126.022079 11692.658203 143.682007 1177.176392 176.927628 1199.970337 197.081848 1459.942749 199.150665 1441.631348 209.134628 2340.066895 218.202438 1053.678345 227.144501 2122.08374 319.243591 1611.730957 337.257721 7488.563477 462.275787 7088.123047 463.274994 2335.129395 END IONS BEGIN IONS TITLE=CCMSLIB00013579143 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579143 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579143 SCANS=122 51.283051 1048.37207 53.000805 1025.313965 61.710945 1008.321289 62.551121 818.597351 76.3862 1107.213501 78.83931 999.9245 82.186943 1059.228882 88.467346 971.374268 99.823257 961.101013 106.086197 1034.893311 126.021912 12470.837891 135.118271 1305.191528 147.118454 1109.05603 159.117355 3654.3396 171.38147 1070.038452 199.151016 1501.802612 209.134293 3575.545166 210.139038 1105.746826 227.145859 5254.165527 319.246216 4582.216309 320.246368 1638.472046 337.251862 10092.948242 338.260468 1845.091797 350.849304 1195.562134 462.265839 13164.373047 463.27417 3106.907715 END IONS BEGIN IONS TITLE=CCMSLIB00013579144 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579144 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579144 SCANS=123 76.888214 2952.227539 81.070557 2736.431885 86.06089 3246.667725 105.07058 3335.894531 107.086319 3715.703125 109.101997 3014.875977 121.102615 2624.314697 126.022324 35264.710938 126.029617 2759.193848 133.101486 3575.08374 135.117188 3100.543213 157.101532 4051.625 159.117447 8608.696289 172.957413 3797.140137 174.955063 3932.877686 176.316528 3765.365967 176.954803 5217.185547 183.118286 3936.823242 185.133514 2806.415283 197.131622 3404.575439 199.148712 8486.921875 208.06488 11013.37207 208.195847 3128.178711 209.132538 18422.474609 211.149048 4375.196777 213.164108 6069.496094 223.148438 3130.422607 225.165161 3921.946045 227.143036 16161.385742 227.180405 8182.904785 295.241028 3725.546143 307.52005 3910.189941 307.549011 6812.709961 307.576996 4792.22168 319.241882 20883.402344 337.252319 56570.0 462.268036 90649.976562 480.278687 5774.322266 END IONS BEGIN IONS TITLE=CCMSLIB00013579145 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579145 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579145 SCANS=124 61.923847 1978.448364 69.452896 2654.675781 73.131363 1931.622681 75.757057 2271.096191 126.022682 8555.644531 145.101776 2499.648193 199.148911 2685.365967 209.133362 3549.336914 263.181091 2625.929688 309.734833 2290.628906 314.923981 1935.307495 319.243256 2592.903564 337.255432 4192.839355 462.268127 8753.428711 480.279755 7974.007812 498.289185 8301.96582 END IONS BEGIN IONS TITLE=CCMSLIB00013579146 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579146 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579146 SCANS=125 61.923847 1978.448364 69.452896 2654.675781 73.131363 1931.622681 75.757057 2271.096191 126.022682 8555.644531 145.101776 2499.648193 199.148911 2685.365967 209.133362 3549.336914 263.181091 2625.929688 309.734833 2290.628906 314.923981 1935.307495 319.243256 2592.903564 337.255432 4192.839355 462.268127 8753.428711 480.279755 7974.007812 498.289185 8301.96582 END IONS BEGIN IONS TITLE=CCMSLIB00013579147 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579147 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579147 SCANS=126 51.657955 1027.829224 58.919022 1102.645386 66.393852 1056.65686 69.070297 1986.305298 69.267693 1031.621094 72.081154 1376.903076 75.143204 1544.446777 81.069878 1457.079102 83.060478 1218.703491 84.080971 2436.460449 86.096535 10352.40918 88.448181 1268.346069 93.069962 4947.312012 95.085587 1606.683838 105.069603 1907.338257 107.085701 3032.555176 109.101059 1707.869019 110.07132 5358.633301 119.085854 1537.321045 120.080917 1714.428833 126.022125 17035.126953 131.086304 1871.881226 140.657425 1222.19104 145.101349 2016.272217 147.116745 1955.010498 156.077011 2514.641602 156.152084 1375.903442 159.117081 1558.833374 173.131714 1576.678467 175.14772 1724.685913 183.52916 1402.216919 184.286148 1281.970825 199.147247 1713.361816 208.063309 2394.294922 209.133148 2030.431641 319.242981 2222.116699 337.251465 6734.120117 338.257324 1576.431519 365.670227 1374.65918 382.205078 1738.538452 462.270569 9760.649414 464.283783 2768.647217 480.27951 1929.095581 515.285889 2875.532471 516.300049 8843.178711 517.31604 3138.450195 END IONS BEGIN IONS TITLE=CCMSLIB00013579148 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0059; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579148 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579148 SCANS=127 55.054699 1291.442505 60.214928 927.853455 61.254768 890.702148 62.337044 1098.603638 67.054756 2239.58374 67.661438 962.572388 69.07 1851.786865 70.065491 5634.416016 72.081055 5806.962402 79.05426 1202.108276 81.069855 2696.750977 84.080734 2602.326904 84.718956 1077.368286 85.064919 2433.019287 86.096481 12526.80957 91.054138 1264.138184 93.069878 6771.052246 95.085304 5278.202637 99.682983 1068.440308 105.069901 2478.005127 107.085274 5420.591797 109.064484 1195.523315 109.101212 4588.990723 110.071312 1955.105469 111.080101 1097.989868 116.0709 1420.531128 118.086044 1302.428467 119.085297 4799.155273 120.080696 2136.670166 121.064804 2282.41748 121.101051 6377.496094 126.022118 20755.128906 133.101257 4885.576172 135.116608 1846.692627 144.080902 4798.44873 145.101334 4410.218262 147.044769 1278.824585 147.116653 6660.065918 149.132706 1948.932251 156.076492 1760.007935 159.116699 6795.829102 161.132629 1651.323486 163.111526 1620.608154 173.13205 4482.803223 175.147644 2817.727051 177.054642 1974.899048 177.126572 1203.961426 183.117401 1303.620728 185.132233 4904.115723 187.148178 1857.76416 191.142654 1696.365356 193.887115 1330.346436 197.133087 1475.575439 199.147842 1803.196045 201.163132 2659.498535 205.12352 1254.54126 208.063766 6909.740723 209.132767 2272.536621 211.14827 1991.885498 213.163544 1939.806152 215.180511 1295.543213 217.15863 1601.016113 225.163223 1795.470581 227.142395 1221.877319 244.168808 1611.543335 308.311371 1368.789673 314.141632 1498.500488 319.241943 6027.348633 321.258301 1833.866455 335.216064 1296.278198 337.251862 6525.242676 338.255432 4367.050781 339.268158 2217.87207 382.200439 9806.385742 399.227234 1578.952637 457.250366 1305.202637 462.266846 10901.355469 463.274445 1931.052124 464.222321 1664.332642 464.283691 27364.675781 480.273865 1812.453125 482.292755 1634.368042 499.309662 1838.989136 515.345337 16466.240234 516.282349 1973.531128 516.354858 3935.898438 517.310425 8551.285156 END IONS BEGIN IONS TITLE=CCMSLIB00013579149 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579149 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579149 SCANS=128 85.066658 181.0 117.069275 87.0 121.102486 169.0 123.080132 102.0 126.020767 2897.0 127.023323 134.0 128.017715 140.0 133.10112 117.0 135.118668 98.0 143.089005 90.0 145.103165 234.0 147.114273 101.0 148.002533 2680.0 149.133545 120.0 151.108643 80.0 159.117142 300.0 161.129486 119.0 163.147141 84.0 171.11824 102.0 175.148621 93.0 177.122208 153.0 185.132919 76.0 191.142349 97.0 199.149445 90.0 203.145462 99.0 208.062943 240.0 209.133087 108.0 213.162857 319.0 227.13884 111.0 227.177902 400.0 231.175339 191.0 237.164093 77.0 241.154282 86.0 241.195541 83.0 243.168854 167.0 245.192841 78.0 248.091415 79.0 251.181015 94.0 255.171875 86.0 255.207657 108.0 279.20813 77.0 293.219177 77.0 295.244293 99.0 302.145081 79.0 309.254608 270.0 319.242462 235.0 337.251831 1888.0 338.257202 374.0 339.276611 89.0 355.263 2061.0 356.268463 331.0 357.268738 95.0 363.309113 123.0 377.245972 76.0 381.31366 139.0 461.269531 253.0 462.267395 958.0 463.270966 298.0 464.26767 151.0 479.281006 135.0 480.278442 2264.0 481.28009 694.0 482.275269 276.0 484.242554 90.0 502.259338 2092.0 503.263367 363.0 518.226196 122.0 520.273376 227.0 536.235718 929.0 537.237549 261.0 538.241272 76.0 554.24408 228.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579150 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579150 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579150 SCANS=129 81.876938 2934.507812 85.959183 2644.993896 95.086143 6558.32666 95.188957 2854.691162 102.09153 3051.675049 103.039925 7312.776367 105.070404 4129.469238 107.086121 4678.324707 109.101669 6459.733887 119.085876 4990.369141 121.10125 3373.959717 126.022125 89667.773438 131.085754 3515.4729 133.101181 4673.402832 135.116959 6192.311523 142.026611 8752.541992 145.102051 5617.446289 147.116928 9162.420898 149.132889 4312.994141 153.584976 2863.727295 157.102554 3707.352051 159.11763 13642.293945 161.132797 10822.454102 161.164001 2700.482178 162.112503 207598.984375 164.546143 2666.073242 171.117142 5483.661621 173.132217 5389.624023 175.149139 3668.555908 185.132019 5183.466797 186.522125 2710.268311 187.147186 2836.590332 197.133072 3030.764404 199.147949 4688.875977 208.063965 10619.270508 209.132965 6850.741211 211.147293 4487.067383 213.163849 4517.76123 223.147842 4368.693359 227.144089 3486.695068 227.179916 4426.956543 229.158112 3716.850342 252.142105 3864.721191 309.257263 4758.23584 313.157959 10844.370117 314.144043 3929.001221 319.241394 17103.097656 337.25238 35153.382812 355.168549 5033.546875 355.263824 10835.40332 457.200043 12485.576172 462.26709 44961.808594 480.278168 31808.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013579151 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579151 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579151 SCANS=130 79.05442 1577.22876 81.070007 13867.658203 81.191956 1059.180176 83.049377 2793.06543 83.624191 1270.684937 85.065033 3134.047607 87.023758 1290.921265 87.044281 11890.943359 89.059937 18036.339844 91.05439 1419.534302 92.252899 1229.997681 93.070114 2695.567383 95.049606 4626.456543 95.085754 2840.399658 97.06514 2799.775146 99.044197 15979.713867 99.080658 16871.175781 103.039238 2655.535645 103.075729 1665.408936 105.070015 2668.050537 107.085762 8853.935547 109.065025 7471.436035 109.101318 3019.110596 111.044121 2739.275146 113.059845 2120.793213 113.096161 2465.766602 115.039467 1364.959595 115.075821 1827.444092 117.054802 127784.34375 119.086182 2854.791748 121.065163 2387.306152 121.101295 3132.00415 123.044373 2354.974365 123.080605 2495.589844 123.116982 1863.363281 125.059967 3356.949707 126.022545 11022.231445 127.039001 1568.636108 127.075233 5265.722168 129.091431 6022.484863 131.085602 2250.393555 133.06485 1986.401978 133.086029 10652.986328 133.100769 4332.195801 135.080566 6096.038574 135.116669 1587.651001 137.060135 2619.20166 139.075546 5471.754883 141.054321 2901.88501 141.091721 2086.285156 143.07016 1419.003296 143.085663 2319.576904 143.10704 6391.55127 145.101074 5276.195312 147.11705 1756.206543 149.060165 2241.090332 149.096619 2136.208252 151.075546 2927.96875 153.054703 2116.872803 155.070938 2526.936279 155.986908 1281.282104 157.086746 1964.797852 157.101349 5397.093262 159.081177 2603.49585 159.117172 2902.228271 161.059372 1378.131592 161.081238 10647.868164 161.094711 2908.182861 161.132889 1729.095215 163.075485 5409.291016 163.112579 1439.947021 165.054138 1803.640381 165.091171 2469.702637 167.070709 5486.70166 169.087723 2061.336426 169.100922 1746.944214 169.958878 1302.705078 171.064941 1708.006348 171.102036 4815.222656 171.116364 2074.187012 173.096771 2948.968506 173.132919 1520.958252 175.075485 2606.689697 175.09787 1614.377686 175.112152 5338.407715 177.054794 1474.5177 177.090759 1599.045532 179.070724 4951.371582 179.107101 2264.286621 181.085815 2983.918213 181.102203 1738.026855 183.101486 2796.808838 183.11673 1572.659424 185.096909 2301.349854 185.132462 2569.995605 187.111908 1829.051025 187.133316 16486.765625 189.09169 3039.589844 191.106613 5182.788574 193.086517 2001.77478 193.122482 2509.306641 195.102325 2201.437256 197.133286 2227.810303 199.057755 1693.271729 199.074951 1895.484497 199.112991 2658.92627 199.148438 3190.007812 201.092117 2940.533936 203.10733 5147.802246 205.086807 1979.677734 205.122223 2111.480225 207.100952 2061.606934 208.063797 2353.962646 209.08107 1619.488159 209.133209 5796.065918 211.149139 2096.627197 213.127182 1944.942749 213.163254 1737.913696 215.106827 2165.300049 215.144333 2330.067383 217.086182 2890.18457 217.123795 2822.630127 219.066803 1627.307251 219.101151 4903.838867 223.149643 1894.957764 225.129105 2515.697754 227.108795 1733.013062 227.143677 5768.197266 229.159515 2111.697998 231.101151 1774.519775 255.102356 1692.46521 255.139496 1822.358276 261.111206 2190.351562 271.132385 1859.840088 273.111816 1790.663452 283.133209 1814.114136 287.129059 1731.44751 297.113342 1778.888672 297.146606 2137.601807 299.128418 1650.729614 301.141937 1815.441284 303.124329 2390.217285 315.124664 2341.305664 315.160034 5265.370117 319.242554 8368.130859 325.141144 2728.013184 325.178589 2119.197021 329.139435 2533.476807 333.135193 2123.546387 337.253021 17043.443359 339.122864 2214.5979 343.154999 1961.682617 343.192017 1684.181519 353.137665 2356.22998 353.17691 2209.16748 361.129089 1959.006104 363.521271 1708.84314 371.149139 2575.585938 375.14389 2379.620605 385.162292 2349.123535 389.161377 2253.837891 403.17572 6693.651367 407.172272 2836.044922 417.152374 2329.791016 421.188019 2662.987061 431.165039 2345.856934 435.199066 2113.577148 447.347992 6134.226562 462.267609 21563.568359 463.199493 1699.905762 467.191498 1787.724121 480.277924 1446.859863 481.203918 8633.208984 499.188538 1482.299438 516.204712 7399.190918 516.340149 18399.363281 END IONS BEGIN IONS TITLE=CCMSLIB00013579152 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0026; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581898, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579152 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579152 SCANS=131 52.242928 948.589966 53.973392 940.853943 60.330574 1006.302063 60.649143 979.296204 86.097237 1277.942261 87.583275 1049.384521 93.579285 1024.223511 115.076675 2226.531006 126.023598 6285.230957 159.117477 1278.223022 162.02327 1166.485718 169.075012 1064.513184 185.288208 1020.706665 191.549973 1056.438477 199.15004 1200.805054 209.1353 1592.487061 319.246216 1163.360962 337.259338 5021.956543 462.275604 6159.042969 463.27832 1888.953491 END IONS BEGIN IONS TITLE=CCMSLIB00013579153 PEPMASS=516.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579153 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579153 SCANS=132 76.70903 1255.240479 79.054375 2879.780029 81.033531 1430.213257 81.070023 16647.025391 83.049446 2345.072021 85.064972 7149.522949 87.04435 9643.725586 89.059845 19007.666016 91.054092 2709.075684 93.070068 6391.615723 95.049217 5519.031738 95.085701 10111.137695 97.064987 2418.632324 97.101196 1654.216553 99.044113 9515.258789 99.080681 21381.285156 101.059616 1817.883301 105.069939 5847.529297 107.070549 1885.262695 107.085594 12410.302734 109.064919 8012.416504 109.101418 5523.551758 111.04438 1647.163818 111.080757 2354.405762 113.059898 2112.842285 115.039009 1854.992065 115.075409 1760.659668 117.054733 142930.984375 119.049469 1853.55127 119.085693 8827.155273 121.101295 6761.374512 123.044037 1882.10376 123.080803 6287.354004 123.116829 1954.866333 125.059494 1964.671143 126.022125 42884.046875 127.075516 6359.657227 129.091125 8064.33252 131.085785 7377.413086 133.064636 1505.948242 133.086136 9516.783203 133.101212 5263.688965 135.080872 4945.973633 135.116211 2414.428955 137.059906 3376.720215 137.096344 1677.136475 139.075211 1990.484863 143.071091 2047.942505 143.085861 6855.502441 143.106949 5897.333984 145.101089 9935.037109 147.080582 6037.572266 147.116989 5382.995117 149.060242 1442.770752 149.095978 6484.998535 149.132614 1773.84436 151.075562 2722.658447 151.11113 2518.33252 153.055359 2146.113281 153.09137 2386.929688 155.070465 3326.835205 155.08519 1294.372681 155.10672 1934.94519 157.086044 2091.641602 157.101456 6931.682617 159.080734 5987.825195 159.117844 10377.851562 161.059402 1743.306274 161.081085 11666.506836 161.096054 5940.651367 161.133118 5525.203613 163.11174 2168.488037 165.054703 1912.041382 165.090973 2202.697266 167.070328 2285.202148 167.107254 1986.190552 169.050308 1503.811035 169.101135 2547.745361 171.066299 2158.505127 171.080444 2907.813721 171.102615 3083.838135 171.116943 7957.222656 173.096222 5317.00293 173.132736 2784.45874 175.075027 3248.223877 175.147675 1477.430786 177.091507 1749.604858 179.070938 2168.880371 179.090607 1863.408813 179.106613 1904.592285 181.086227 5893.555176 181.122086 2019.917969 183.065491 2184.423584 183.101562 3072.196533 183.116516 5760.942383 185.096176 5353.272461 185.133118 7364.493164 187.077545 2180.97876 187.113403 2407.964355 187.133163 16577.578125 189.090668 5889.583984 189.127686 2485.65625 191.070633 2146.598877 191.1073 2222.907959 193.086304 2718.347656 195.06517 1811.38623 195.100693 2786.192139 197.0802 2174.972656 197.09726 2266.542725 197.133575 4683.345215 199.149078 11909.124023 200.168793 1549.654419 201.091309 2248.57251 201.128128 3372.175293 201.163452 2167.453613 203.070587 2655.20752 203.107239 1657.295654 205.086365 2482.524414 207.101166 2548.763428 208.064072 13409.74707 209.082428 1771.984985 209.132675 21012.636719 211.11174 2048.825928 211.148041 7482.010742 213.09082 2758.972412 213.127258 2730.746094 213.164246 12962.930664 215.107178 2451.568359 215.144501 1707.346802 215.179352 1712.411621 217.087112 2177.115234 217.121109 1458.39917 219.10112 1720.017212 221.080612 1997.689819 223.149231 2038.075439 225.127823 1528.834839 225.164368 2339.076172 227.108139 2452.425293 227.14386 17492.414062 227.180176 7444.199707 229.123001 2983.848633 229.159225 3010.175537 231.101761 2065.365723 233.081436 1737.086304 233.117142 1538.028564 235.095673 1821.996094 235.150299 1774.955933 241.122772 3028.125732 241.159302 2600.738037 241.195099 2609.82959 245.119064 1697.116333 253.194733 2028.5979 255.101501 2320.91748 255.137863 1688.524292 255.173965 1604.587158 257.116364 1637.261353 259.156647 1854.362549 261.113342 2025.493652 262.112305 1623.434814 269.115875 1695.115356 273.112274 2215.756104 274.111847 1640.415405 275.127777 1981.591797 277.193695 1652.216553 281.11496 2077.823242 287.093231 1583.172852 287.12674 1662.662231 291.124084 1515.427002 295.244019 2165.250977 297.146423 2469.84082 301.107819 2741.4729 301.142914 2353.116455 305.139771 1526.762817 311.12677 2689.358643 315.124695 4687.133301 315.158508 3174.669922 319.157654 1654.5177 319.241791 35744.085938 325.142517 2358.05542 327.15918 1825.311523 329.100342 4827.638184 329.139709 2628.021484 331.153137 1650.780273 333.132996 1647.878784 337.252533 55114.851562 339.124512 1905.643799 343.155426 2172.32251 352.156219 2140.373047 357.132111 2253.367432 357.170258 2486.673828 361.165375 2854.281494 371.148712 2850.614746 375.142365 2787.200928 385.124176 2196.66333 385.203979 3189.479248 389.160797 5469.103027 417.149353 2112.131104 417.196198 2062.6875 421.143402 2571.352783 431.212097 2839.798096 447.347168 9954.84668 448.351044 2883.406494 449.178162 8022.439453 453.175079 2355.577637 462.267792 83598.390625 463.199738 7838.373047 467.144043 2322.173828 480.279602 1538.181152 481.171417 3054.090576 499.894958 1688.073486 516.216248 2846.599121 516.267334 3402.631104 516.338684 17963.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013579154 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579154 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579154 SCANS=133 126.021713 150.0 161.132248 93.0 175.110458 86.0 199.150665 115.0 208.066345 157.0 209.135986 174.0 211.145142 129.0 213.164261 80.0 214.166275 100.0 227.140457 151.0 227.174805 82.0 228.183929 78.0 241.200943 95.0 255.180237 86.0 319.248932 121.0 337.250977 289.0 338.255859 153.0 462.266083 588.0 463.276398 239.0 464.274658 136.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579155 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579155 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579155 SCANS=134 53.108952 2147.890625 54.307896 2317.612061 60.876163 3072.148682 65.298096 2670.124268 67.054733 2978.500244 74.688057 2770.51001 81.070274 7330.788086 85.065025 6328.481445 93.069771 4586.612793 95.085655 5911.589355 103.501541 3047.636719 104.466476 2611.735352 105.070045 5872.581543 107.085426 5739.65625 108.011879 6783.46582 109.101906 3294.608154 111.080742 3288.681885 121.101357 7317.315918 123.080612 3201.119385 126.014954 3851.526123 126.022079 205563.1875 126.031731 5824.41748 131.085358 4812.044922 133.101181 6657.426758 135.116531 7302.583008 138.04129 2819.63623 145.101562 9810.428711 147.11702 11536.048828 149.132233 3636.682373 157.10144 3177.529785 159.116943 20179.992188 161.132782 23364.767578 163.112091 4892.476074 173.133255 10483.412109 175.111816 8238.845703 175.148651 7916.580566 177.127457 5116.98584 185.132721 8793.345703 187.14888 4271.081055 189.12825 3627.761963 190.057266 3180.047119 199.148529 8768.820312 208.063385 16521.738281 209.132874 10547.476562 211.148636 8098.060059 213.163681 10173.841797 223.148346 6851.876953 227.14328 7989.276855 227.180618 7360.938965 241.159637 7668.402344 241.195496 3897.19873 265.194641 3283.496338 288.127533 4558.200684 301.412445 3233.264893 319.241608 27515.753906 337.25293 46001.285156 355.264343 24380.197266 462.267242 33046.894531 480.280701 24188.560547 END IONS BEGIN IONS TITLE=CCMSLIB00013579156 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579156 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579156 SCANS=135 51.410629 1203.573486 53.397461 1315.653076 54.386581 1110.340576 66.757607 1038.698242 70.065544 4863.595215 72.081116 1761.777222 86.09671 10997.194336 120.081123 1371.073853 126.021828 12062.285156 159.116165 1614.805664 172.894577 1355.012329 175.23877 1298.672974 182.499496 1260.954956 185.132202 1716.948608 199.148224 2238.505859 208.064636 1886.576782 209.132553 2960.294922 233.451797 1354.031372 319.241943 6282.944824 337.252625 10052.204102 442.16452 1485.253662 462.268005 11677.651367 516.188293 1460.452393 END IONS BEGIN IONS TITLE=CCMSLIB00013579157 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0019; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00000206409, Massbank: Taurocholate) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579157 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579157 SCANS=136 51.362957 2777.530273 52.2579 2219.783203 54.401649 2093.947754 55.04467 2742.328857 59.204182 2603.082275 63.989281 2364.802002 65.178894 2299.872314 81.070137 2837.623535 84.031555 3016.081299 105.07019 4429.330566 107.085678 3018.162354 113.186493 2589.984619 119.08593 3493.989746 126.02211 44446.808594 147.116608 3380.915039 157.101395 3460.520264 164.522018 3126.322998 185.132599 3859.906982 199.14888 6343.918945 208.064056 11240.887695 209.132843 16981.966797 211.148819 3227.395508 213.163818 11127.479492 227.143356 21667.28125 227.179855 9375.112305 229.159561 5008.371582 274.99939 2980.393066 291.369202 3503.842529 319.241638 19784.769531 337.252869 42246.933594 462.268005 59500.558594 END IONS BEGIN IONS TITLE=CCMSLIB00013579158 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579158 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579158 SCANS=137 50.173275 1635.171143 60.54047 1941.938354 76.361572 1931.804688 78.662346 2046.859741 79.215195 1909.562744 82.698448 1892.948853 83.082642 2011.60022 126.022171 13603.638672 159.11763 3705.428467 185.132385 2381.206299 199.149002 3234.965332 201.276703 2115.499268 208.065186 3651.5896 209.131989 5930.47168 213.165619 2576.224854 227.142365 6446.045898 227.178543 3530.405762 319.241577 6893.416992 337.252808 9834.869141 376.614319 2261.813232 462.266205 11993.158203 END IONS BEGIN IONS TITLE=CCMSLIB00013579159 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579159 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579159 SCANS=138 52.820446 2205.94751 98.654449 2556.143066 105.070236 3620.009766 107.085838 4526.853516 121.101112 2974.430176 123.477737 3009.546875 126.022285 20586.464844 127.025238 3129.614258 128.017639 21027.521484 128.02597 4065.183594 135.116989 2919.875244 147.11618 3133.08374 147.18129 2681.291992 159.117096 8474.491211 161.132309 3306.867676 191.000626 3180.133057 199.149292 5226.081055 209.068176 3242.61499 209.133255 11563.167969 210.058853 4011.156982 210.137405 3311.771729 213.163651 6471.541016 225.165253 3210.929199 227.14296 9155.260742 227.179901 4403.126953 238.943558 2882.745361 277.319977 2667.184326 294.6716 3610.00415 319.243591 8418.141602 320.245941 4960.57373 321.251373 8925.526367 337.253784 22632.339844 338.257385 4161.406738 339.260406 11633.520508 427.09726 3070.69873 437.088074 3017.017578 464.269501 28284.998047 465.290497 4373.571777 482.281952 3159.852539 END IONS BEGIN IONS TITLE=CCMSLIB00013579160 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579160 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579160 SCANS=139 52.901699 2188.658447 63.636467 2082.464844 71.594185 2335.026611 81.07019 2896.984863 84.385124 2367.165527 85.186195 2715.096191 91.890358 3332.812744 95.085625 2686.133057 98.744072 2535.957031 110.432205 2481.439453 126.022102 29589.847656 157.100891 3133.335693 159.116669 3791.391357 199.147751 4084.063477 208.063889 9058.652344 209.132889 11057.191406 211.147751 3184.873047 213.163712 4918.176758 227.143463 9194.255859 227.180191 3691.811035 278.310059 3145.979248 284.28299 2927.15332 319.242462 18590.582031 337.252594 28153.34375 358.947571 3110.076172 462.269073 30805.542969 END IONS BEGIN IONS TITLE=CCMSLIB00013579161 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579161 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579161 SCANS=140 51.091969 2143.05542 56.564442 2548.116943 63.264549 2164.46582 89.250313 2599.276611 90.374886 2851.975342 97.961182 2624.821777 102.927414 2953.028564 107.085907 2790.938721 114.115822 2523.584961 126.021881 21968.964844 142.585449 2959.205811 150.687332 2486.661377 159.11618 3996.533691 179.150894 2852.016846 199.1483 5645.132812 208.063751 3740.997559 209.132278 8790.37793 213.166061 3043.509033 223.147125 3668.104736 227.143738 10958.236328 227.179443 6727.592773 275.377258 2729.171631 319.24292 12348.130859 335.715424 2704.067871 337.252686 29350.785156 462.266968 30172.935547 END IONS BEGIN IONS TITLE=CCMSLIB00013579162 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579162 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579162 SCANS=141 51.390144 953.305969 51.718754 908.681213 55.054974 2797.748047 56.050331 1201.724121 56.304028 901.197937 57.07056 1447.588379 60.081284 11746.199219 61.65556 998.396484 62.030193 933.5224 65.776321 1158.010132 67.055092 6004.119629 69.070755 5278.932617 70.065987 8011.473145 71.049423 1237.198364 72.081055 9329.729492 74.060699 1529.578979 79.055191 1475.557983 81.070076 13824.567383 83.086174 2906.863525 84.044823 1353.47168 84.081558 5653.573242 85.028526 55556.519531 85.064796 9005.760742 86.096519 22111.962891 88.039886 1469.013794 91.054733 2510.276123 93.069923 9464.291016 95.049393 1299.019531 95.085579 14518.056641 97.065506 2325.390869 97.359161 1285.057129 102.056015 1899.116455 105.069809 9197.667969 107.050323 1567.457764 107.085548 16401.21875 108.012566 2190.51001 109.065536 4860.938965 109.102615 8342.180664 110.072197 5050.421875 111.081612 2486.255615 116.072052 8002.710449 119.085793 10448.862305 120.082352 6009.680664 121.066284 2505.831055 121.101418 12767.274414 123.04422 35005.683594 123.081612 2180.42749 123.118294 5684.331055 125.060394 1296.303833 125.097748 1408.646973 126.013542 6495.911133 126.022087 107289.460938 127.026855 1275.992676 128.019394 5444.713379 129.103958 1274.779785 130.06691 5932.589355 131.087341 7580.905273 132.103409 2873.109131 133.102905 14208.699219 135.081451 1869.921143 135.116974 9143.220703 137.061066 2035.913452 143.087509 5442.730469 143.880493 1551.478882 144.080948 38645.996094 144.10347 4150.875 145.101257 13722.392578 147.116989 14793.027344 148.004227 8978.601562 149.060852 1516.369751 149.097595 2977.799316 149.13443 5691.346191 151.11409 2096.22583 155.086227 1545.948975 157.103424 8489.688477 159.116806 23887.945312 160.12204 2298.304932 161.13266 16242.201172 163.077515 6359.763184 163.113754 2238.024902 165.129028 1772.022705 167.369354 1307.739136 168.08168 1611.674927 169.102661 1616.642944 170.096542 1602.57373 171.119293 7874.40918 173.119476 2962.032471 173.134872 13227.77832 174.13736 1871.961792 175.113541 2959.772949 175.150345 7112.229492 177.129044 2329.427734 180.083389 5972.749512 181.125198 1236.197266 182.098877 1771.616577 183.1194 6324.158203 185.099274 1441.541016 185.132401 15716.832031 187.113312 1866.685181 187.150757 8678.499023 188.072327 1683.800781 189.128571 3099.825928 189.165604 2081.0 191.146713 2482.712646 197.117661 1406.333984 197.135666 6947.22998 199.148499 17840.208984 200.154129 2209.73291 201.167557 7329.104004 202.088821 2754.814941 203.144943 2290.321777 208.063904 24972.734375 209.069656 2437.107666 209.132736 23368.595703 210.13887 2069.255371 211.148392 10756.241211 213.130402 1767.630005 213.163895 17907.898438 214.170044 2775.024658 215.146088 5680.731934 215.180878 2889.536621 217.160599 2158.540771 223.149765 3938.376465 225.167572 7629.678223 226.162964 6783.137695 227.142944 27699.970703 227.178986 10395.681641 228.1483 2629.833496 228.18541 1667.48291 229.162247 6923.322266 231.177185 4662.618164 237.166687 5343.799805 239.181931 2098.666992 241.161621 5842.762207 241.198395 6845.035156 243.177002 2995.522461 244.173416 20598.964844 245.174118 2260.118164 248.097961 2822.253174 249.187027 4410.557129 253.197937 2352.962402 255.177994 1534.961548 262.11142 1978.539551 263.181793 1735.740112 274.113159 1680.549927 277.178711 30265.107422 288.128143 2018.707397 295.244568 3079.811523 298.184357 7447.745117 309.262024 5474.743164 310.179108 25673.417969 311.185425 1870.303101 316.190308 12974.426758 319.241638 34141.40625 320.250183 9410.268555 327.210266 5842.287598 336.201538 1602.324463 336.242126 1517.29187 337.214233 3255.929199 337.252106 65418.835938 338.255524 22024.101562 339.269836 2155.360107 346.184784 1566.814697 352.160706 1842.491699 354.178101 2068.919434 355.268646 2828.784912 366.175385 2191.807861 368.19812 1655.94751 379.220184 7767.915527 382.201477 9589.9375 399.233521 2249.516846 401.312134 2551.144531 438.229919 4107.665039 438.285095 111056.4375 446.277222 1593.672485 447.354919 5804.727539 448.354187 1995.181274 462.205536 4218.17627 462.267242 93942.3125 463.270966 38765.0 464.277222 12902.068359 480.276947 16080.628906 481.302155 12014.154297 482.309052 2274.111816 499.324371 7459.788574 515.305664 2063.577393 516.304626 2397.813477 516.378418 5723.230469 517.320435 2411.62085 521.18158 1496.005371 END IONS BEGIN IONS TITLE=CCMSLIB00013579163 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579163 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579163 SCANS=142 50.130333 2212.096436 51.363071 2721.726562 63.714935 2293.825684 78.513184 2721.391113 80.113884 2463.835693 80.408356 2521.404541 84.739609 3106.992676 94.205246 2988.477295 107.085892 6456.006836 109.10144 5110.503418 121.10128 2735.164551 126.022202 29161.455078 135.681778 2770.821533 159.117569 6884.383789 185.132843 2957.498291 197.132263 3195.946045 199.031906 3129.435547 199.14798 8182.512695 208.064209 8564.90918 209.133011 15955.710938 213.163513 6828.280273 225.164459 3787.798584 227.142838 14484.332031 227.178955 8421.132812 241.195374 3475.255371 272.334869 2888.989746 273.24469 2983.706787 315.015015 3091.451416 319.243195 22239.044922 337.253632 33150.375 462.268188 35970.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013579164 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579164 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579164 SCANS=143 55.760757 2168.550049 59.550526 2266.155273 74.208572 2408.716553 79.103951 2268.81543 87.334549 2327.794678 87.435318 2318.967285 91.88652 2902.648193 93.753372 2440.153076 125.88958 2743.834473 126.021973 23263.861328 132.296051 2817.263672 138.309052 3227.665771 138.736465 2827.97168 145.900864 2840.303467 147.207535 3142.99585 149.239792 2586.453857 157.101959 4483.535645 159.117203 3174.806885 167.607086 2665.497803 199.148941 4816.25293 208.063675 7499.060547 209.132507 8925.52832 227.143616 11907.285156 227.179794 5123.358887 283.322021 3052.005615 290.036774 2739.600586 319.24353 13382.765625 337.252533 25598.859375 404.558868 3172.99292 462.266205 36112.5625 END IONS BEGIN IONS TITLE=CCMSLIB00013579165 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579165 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579165 SCANS=144 51.818352 1541.000244 53.367229 1618.254395 69.246269 1809.38269 81.07045 2439.366699 91.883598 3560.647217 107.085266 2632.227051 116.783211 2000.414551 126.022209 8038.396973 128.54866 2063.363037 138.151794 2216.104248 142.029984 2411.907227 199.149796 2651.454102 209.132431 3129.970703 227.143845 3751.390137 319.242706 4197.001465 332.759521 2385.187256 337.253845 6275.273438 374.320618 2368.885742 405.586273 2332.529053 462.266632 8384.219727 END IONS BEGIN IONS TITLE=CCMSLIB00013579166 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579166 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579166 SCANS=145 51.804115 1199.140625 52.50705 1187.917358 53.493362 1264.866943 69.635292 1198.203857 71.014091 1176.796387 95.085709 1247.994141 107.085197 1499.084595 126.022095 14193.824219 135.118393 1372.041748 188.09996 1350.409302 199.148315 2132.842773 208.063705 2336.354492 209.132874 2840.989746 213.163239 1828.018677 225.873184 1485.54834 227.145126 1439.46521 319.242249 5387.932617 337.253235 10130.402344 337.803436 1558.513672 450.0914 1655.42627 462.268036 8835.404297 516.19043 1855.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013579167 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0059; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579167 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579167 SCANS=146 57.852119 941.695312 67.054482 1108.746582 75.318459 1057.988647 80.397598 1083.380493 81.069954 2494.008301 85.657524 1085.529175 93.069519 1307.490601 95.049255 1637.571167 95.085495 5069.684082 105.07003 4526.757812 107.085617 4927.653809 109.101105 4576.803223 119.085495 5112.836914 120.669052 1099.167114 121.101242 4537.154785 123.080437 1589.868164 123.116478 1439.07605 125.05983 1145.599121 126.021927 34520.859375 127.087601 1138.556763 131.085297 1273.781372 133.101212 2612.810547 135.116745 1917.102905 137.31813 1054.074707 145.100906 2462.047363 147.11705 2395.443115 149.13269 2464.220215 157.100845 1374.853882 159.11673 2091.383545 161.132675 4749.034668 162.091385 5891.930664 163.14856 1502.517944 171.117111 1666.709961 173.133072 2066.208252 175.148071 5883.737793 180.102112 1098.444458 183.117661 1424.424316 185.130905 1623.959106 189.16423 1808.124268 199.147873 2061.359863 201.163971 6182.785645 206.081238 11632.119141 208.064056 9295.262695 209.132111 5259.652344 211.147705 1720.113525 213.163162 4036.953369 215.178802 2674.308838 225.163269 1448.207397 227.143066 2578.359131 227.178726 1589.79541 229.196899 1302.065918 231.875763 1127.60083 237.164719 1333.427368 243.174133 1224.593384 303.163513 1383.457886 319.241394 8134.63623 320.246246 1747.37854 337.252045 16622.267578 338.25528 6875.912109 339.268036 6302.741211 343.388672 1321.863647 401.305237 1317.756348 462.266937 19466.626953 463.270874 8251.714844 464.216888 1407.826538 464.282501 37676.828125 480.276703 2122.580811 482.289948 1904.092041 515.279846 4332.738281 516.284058 2364.800293 END IONS BEGIN IONS TITLE=CCMSLIB00013579168 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579168 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579168 SCANS=147 63.429539 1905.981689 64.063309 2186.829834 78.427605 1958.545532 87.686996 2190.962402 88.702454 1969.524414 104.492859 2272.584717 104.685707 2294.00415 111.274406 2062.593506 126.022453 15850.837891 199.149521 3426.763428 209.132965 4090.791992 227.144669 3594.734863 319.24231 5520.873047 337.254242 13488.041992 350.606445 2774.296143 390.280212 2366.97876 462.267944 11839.769531 END IONS BEGIN IONS TITLE=CCMSLIB00013579169 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579169 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579169 SCANS=148 50.879028 983.245728 53.467171 994.89325 63.891949 1182.557373 66.091362 1223.750488 74.506035 1132.113159 76.327797 1353.406982 81.288544 1094.844482 112.50264 1193.818726 115.650711 1178.147949 126.022125 14666.149414 199.147964 1598.986572 208.064041 1615.463379 209.13269 2958.997803 227.143555 1561.314575 319.24173 3134.986572 337.251953 12339.269531 345.427399 1331.893311 462.269531 12238.799805 END IONS BEGIN IONS TITLE=CCMSLIB00013579170 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579170 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579170 SCANS=149 55.05497 1659.072754 62.192249 940.861084 67.054985 4393.199707 69.070747 7598.574219 70.065369 11036.19043 71.049942 2252.950928 71.08622 1918.146973 72.081039 9752.266602 77.117813 1115.836426 79.055115 5416.569824 81.070007 14214.095703 81.652092 1448.645508 83.086273 1980.247192 84.045486 1358.715332 84.081512 7243.773926 85.029213 1697.214478 85.065369 2546.874756 86.096451 34662.457031 87.100845 1377.952515 88.039986 1293.881348 90.96331 1350.423096 91.054771 2716.697021 93.070862 6722.044922 95.04985 4830.335449 95.061195 1373.624634 95.086487 7604.309082 97.06572 2652.456543 97.101738 1223.834961 98.112976 1221.036987 99.081383 4834.438477 105.071053 6408.741211 107.050064 1813.907715 107.08564 10259.352539 108.433762 1055.810913 109.06546 2143.095459 109.102364 7501.967285 110.072495 2363.188477 111.081329 1998.172485 116.070686 11076.365234 117.070358 1437.899902 119.087021 7144.393555 120.0821 7179.875488 121.066132 2530.499756 121.102798 9757.457031 123.081711 2654.317871 123.117958 2582.374268 125.061005 1517.305664 125.097366 4840.521973 126.022118 40361.058594 128.018906 1546.629395 128.071716 2013.440063 129.103424 2003.7146 130.051544 1758.065186 130.066406 5085.73877 130.087769 1458.162476 131.087036 5513.172363 132.081955 1619.233887 132.103561 1233.911743 133.065842 1353.369995 133.102921 8363.087891 135.082321 5973.84082 135.118484 6746.87207 136.077621 4763.520996 137.046997 1459.946899 137.060806 1523.02124 137.097794 2175.218994 139.11377 1478.521118 142.028137 1572.634521 143.086716 4117.285645 144.0811 31805.808594 145.102921 6900.497559 147.118729 8257.697266 148.006195 6063.291992 149.097687 2496.29541 149.133896 2359.172852 151.112808 1652.945435 156.079666 2104.446289 157.103455 6131.476074 159.116577 11855.202148 161.096741 3594.47583 161.134155 2597.454834 163.113449 2150.943115 168.104172 2368.087402 169.102783 5006.670898 171.118835 6041.007812 173.135101 5031.550293 175.11264 1202.062744 175.149643 4534.938965 177.130203 1783.552002 180.083252 7510.492188 180.101929 8628.709961 182.09877 1764.909424 183.118057 2128.398926 185.13501 5916.913086 187.112885 2053.656494 187.150421 2871.22583 188.073181 1983.240356 189.129242 1648.070801 189.165878 2348.706299 194.098816 1652.146484 195.118561 1774.258423 197.135223 2891.998779 199.148376 12080.480469 201.128479 2181.737793 201.16658 1936.236084 202.088699 2131.068115 203.14505 2483.980713 206.098999 2269.209961 208.063889 11998.75 209.133102 14871.81543 210.138763 1343.274536 211.115067 1465.335327 211.151428 6295.645996 212.152832 1361.812012 213.166763 9476.098633 215.125778 1383.55957 215.144241 3695.803223 217.161835 2135.884277 225.166946 2593.626709 226.16275 7434.984375 227.143478 15027.631836 227.182846 6567.916992 228.186966 1881.733032 229.15976 1683.243042 241.196625 2194.882812 244.169418 22537.363281 277.21994 1884.491821 284.169525 2135.968018 298.18454 2118.248047 310.178741 16884.476562 316.191711 3619.863525 319.240997 14058.442383 320.249725 4744.47998 327.20871 1949.242065 336.240051 1377.147705 337.252045 29056.482422 338.255402 8900.983398 346.184692 2649.057617 353.228027 1787.568604 364.194733 1608.409058 382.201538 16978.730469 395.287048 1498.829224 399.234741 5532.0625 446.281738 1525.78772 447.353577 2451.510498 462.267059 37116.996094 463.272888 16731.742188 464.277985 9178.852539 480.284088 1794.007568 481.30304 9872.709961 499.317261 9235.163086 500.330902 1822.770508 516.295105 1521.588013 517.320068 6163.495605 518.30719 9055.259766 END IONS BEGIN IONS TITLE=CCMSLIB00013579171 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579171 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579171 SCANS=150 51.363159 3330.572998 55.822533 2315.867432 61.29113 2422.297852 81.070053 4594.199219 85.06498 5007.774414 95.08567 2798.405273 121.101166 5463.708008 126.022079 33770.050781 143.086563 2858.055664 159.116516 7484.543945 171.116714 2946.902588 185.13266 4391.534668 199.148239 7687.825195 208.063156 12906.007812 209.132034 13295.236328 213.163971 5444.781738 227.143707 16439.115234 227.178925 7642.95166 238.811188 2562.207031 241.196442 6720.502441 245.840027 2832.307617 255.174484 3876.270996 295.240814 3449.625488 319.241333 16895.517578 337.252777 40731.808594 385.648041 3494.28125 409.801819 3018.072998 462.268127 37970.652344 END IONS BEGIN IONS TITLE=CCMSLIB00013579172 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579172 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579172 SCANS=151 81.070488 4779.371094 91.410324 3071.647705 93.070549 3817.957275 95.086189 4582.091309 105.070236 8324.625977 109.10202 3829.264893 119.08596 6069.906738 121.101418 5418.186523 121.480858 2892.420898 126.022202 86390.554688 133.101471 4674.967285 135.117142 4821.786133 142.026535 54295.164062 145.100998 3199.010986 147.116455 6819.068848 152.471909 3472.983398 159.117279 13791.1875 161.132401 14105.717773 163.11235 2895.063477 171.116684 3172.817383 173.132111 4997.083008 175.148087 5056.952637 177.127655 3845.785645 180.102066 6565.226562 185.132172 3968.799805 199.149277 3382.289795 208.064194 10750.589844 209.132462 4994.416992 213.164139 4871.107422 223.147263 7515.188477 227.179749 5184.42041 239.180817 3545.029541 241.15657 3358.931152 255.174728 3671.936768 319.242004 12815.326172 337.253174 34599.574219 355.26413 13389.136719 373.275238 3337.571045 462.267578 43807.085938 480.276642 26699.480469 END IONS BEGIN IONS TITLE=CCMSLIB00013579173 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579173 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579173 SCANS=152 69.070473 1264.339111 70.149445 1112.904297 70.798134 1093.36853 71.113754 1163.450806 73.182549 1202.344971 95.049522 1253.279785 107.215393 1255.907349 114.568848 1307.112061 126.022133 6643.873047 199.150558 1627.593262 209.133179 2648.611328 227.143295 1740.998779 242.461685 1587.067627 249.910995 1385.61084 319.240784 1822.029663 337.252441 5523.280273 455.690216 1248.801514 460.244629 1368.968994 462.26767 5921.027832 END IONS BEGIN IONS TITLE=CCMSLIB00013579174 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579174 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579174 SCANS=153 55.788345 1109.16394 58.985096 1083.033081 96.863785 1152.064331 121.678452 1231.60144 126.02195 12070.599609 127.173332 1146.804199 151.66333 1291.685669 159.117386 1750.483032 173.749573 1275.91333 199.14859 2449.999512 208.064285 1772.480957 209.131699 4583.84082 213.161453 1617.253052 223.146545 1186.753174 227.142975 1782.63208 294.125946 1430.733887 319.242645 5323.40625 337.252472 10794.444336 355.263062 1856.525146 462.266357 11327.625977 503.159943 1499.928589 END IONS BEGIN IONS TITLE=CCMSLIB00013579175 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579175 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579175 SCANS=154 52.001995 997.19751 67.367981 1010.449402 69.070351 1790.701782 70.065498 7308.367188 71.085777 1226.243408 72.081177 2026.451294 80.268356 1064.763062 81.070213 2264.637451 84.080994 5079.437988 85.065033 2561.24585 86.091385 1263.155151 86.096581 6333.623535 91.054054 1954.025513 93.069923 2195.401611 95.085556 6334.481934 104.106987 4485.585938 105.070053 2182.919922 106.156929 1136.595947 107.08564 6780.401367 108.01078 1575.47998 109.10125 2794.880615 110.071518 1470.022827 116.070969 1637.745117 119.085503 5662.975586 120.080948 2333.467773 121.101364 2356.591553 124.039383 5162.995605 125.095955 1228.770874 126.022064 65103.09375 127.025543 1662.200928 130.086349 1395.258667 131.085495 2466.675537 133.10141 2139.478027 135.080902 1740.252808 137.09639 1555.18689 140.068054 4601.739258 144.276062 1250.251099 145.101501 5087.137695 147.079834 1152.800293 147.116608 4915.071289 149.132919 1703.060425 149.473572 1169.330322 154.251389 1213.178833 157.101166 2355.844238 159.117264 7730.109863 161.13269 4684.79834 163.11232 1900.320068 168.620163 1169.407715 171.11644 1578.568481 173.131958 1932.134033 175.112488 1268.257202 175.148346 1552.971436 177.054733 5952.467773 180.102005 1870.889282 185.132706 2729.636963 187.148071 1410.827881 189.12709 1346.786865 197.130493 1477.890137 198.136093 1121.933228 199.147614 4249.855957 208.064484 4743.354004 209.132568 5130.406738 211.148895 1773.697266 213.164612 2793.882324 215.178268 1226.341919 225.16272 1739.199097 227.145111 1874.249634 241.15863 1342.722778 243.774536 1223.351318 293.210022 1614.043457 319.241394 4362.112305 320.24585 1769.547241 335.232666 1441.888062 336.240692 4668.759277 337.251404 12421.883789 338.255707 4519.495605 340.842621 1263.590942 355.263336 2670.099121 356.266327 1488.931763 447.344635 1447.999878 462.267975 13039.053711 463.269012 6319.606445 480.27597 4546.398926 481.282623 2240.125977 515.285339 5664.736328 517.318848 9462.556641 END IONS BEGIN IONS TITLE=CCMSLIB00013579176 PEPMASS=516.315 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: -1C, 1H, 5N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579176 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579176 SCANS=155 55.054798 3019.486816 58.041817 17408.685547 59.04969 3164.743164 59.060772 1367.022949 65.256973 1198.276001 67.054619 2280.670654 69.033882 14325.858398 69.070259 6524.0 71.049561 7560.757324 73.024605 2993.073242 73.028725 84342.625 73.065117 21606.876953 74.032196 1643.070801 79.054214 2948.18335 80.054665 63040.207031 80.059303 2679.753418 80.556496 5583.808105 81.033836 5716.132324 81.070038 18060.613281 83.049309 16565.404297 83.085861 2411.313965 84.08094 2096.880859 85.028618 36139.933594 85.06501 12771.011719 87.044182 61590.46875 89.059799 358421.40625 90.063103 16295.728516 91.054192 4834.310547 91.064034 1382.949463 91.07486 1368.983521 93.070091 11015.923828 93.845604 1316.941162 95.049042 6276.714355 95.085594 22582.287109 96.088783 2145.141113 97.028473 8984.300781 97.06498 2962.052979 99.044273 10017.902344 99.080536 8176.872559 101.059952 13377.728516 101.070679 2687.13501 102.067673 55328.441406 102.569389 3149.786621 103.039047 48904.140625 104.042282 1468.441895 105.069603 10671.066406 107.049095 10795.280273 107.070251 8649.93457 107.085632 48140.769531 108.088699 2505.5896 109.028542 7474.071289 109.064842 12856.770508 109.10125 59051.785156 111.044044 1671.228271 111.07283 9501.65332 111.080544 5107.15918 113.05957 2709.467773 113.096001 1691.288574 115.075218 2749.874268 117.069916 2133.163086 117.090965 12472.885742 118.086479 2471.508545 119.085571 34846.269531 121.06485 7192.543457 121.101196 28771.441406 122.027023 7965.417969 122.105019 2162.016846 123.043709 2191.179443 123.080261 11452.578125 123.116966 8451.018555 124.080696 25605.646484 124.582512 2754.603271 125.060158 2719.843262 125.09642 8562.382812 125.264313 1410.39978 126.012634 2687.674805 126.022003 84226.9375 127.039024 63134.085938 127.075401 2814.696777 127.111946 1489.384277 128.017776 1596.618286 128.042419 1864.141235 130.086166 5403.50293 131.070343 12012.808594 131.085464 11086.942383 133.064972 2445.612061 133.085922 196540.171875 133.101196 221785.265625 133.587799 1650.355225 134.089539 10965.014648 134.104645 31532.09375 135.080566 18394.861328 135.116837 78356.648438 136.083786 1886.838013 137.096146 92355.34375 138.099197 11472.963867 139.07518 2074.432617 139.111816 7729.034668 143.085266 2110.05835 145.049622 40887.539062 145.100906 7508.022949 146.05307 3225.661865 146.093842 18830.037109 147.080063 2559.642822 147.116837 18907.158203 148.121765 1610.049438 149.059509 2774.383545 149.096542 10037.116211 149.132462 32882.9375 150.136002 5704.879395 151.039215 32770.222656 151.111664 20736.177734 151.148621 5958.561035 152.042267 18783.382812 152.115204 5914.084961 153.09108 5269.982422 153.354202 1723.088745 155.098785 20380.460938 155.60112 6383.091309 157.101425 2546.328125 159.116714 14073.021484 160.120117 2229.263184 161.096558 2629.468018 161.120041 1525.832031 161.132675 11886.503906 163.060364 26271.373047 163.112 3257.531982 163.148102 15002.760742 164.104721 12248.369141 165.091049 3240.895264 165.127487 3564.77832 167.106537 2918.938721 168.106766 1790.809204 169.049225 6819.189941 169.10083 5323.55957 170.052582 2587.851318 171.116455 3003.314453 173.117844 2980.446045 173.132507 33074.289062 174.136139 3153.650146 175.096451 5538.384277 175.111145 3435.180176 175.148315 44680.332031 177.112289 69832.359375 177.127594 3280.249512 178.11554 2939.353516 183.101624 3162.053955 183.116623 2332.75293 185.080872 6638.26709 185.132812 7041.911133 186.083984 6098.904297 186.118912 1954.140991 187.060226 6976.855469 187.147964 1726.550293 191.143051 283009.34375 192.146591 55265.59375 193.15918 57684.140625 195.117859 1861.046997 197.132874 3032.4729 199.12558 17011.150391 199.146912 10405.374023 200.151993 1653.17981 205.07077 2140.727051 205.123581 2109.780518 208.064301 19716.115234 209.132797 16353.461914 209.153717 49830.917969 210.137833 1945.819824 210.156967 12134.870117 211.148743 7314.32666 211.169205 69986.867188 213.127838 1817.971191 213.164322 10757.9375 214.167603 2210.203613 221.138428 12091.416992 223.150085 2393.310547 226.168594 1936.691528 227.143707 16966.275391 227.178848 5133.668457 229.158463 2212.052002 233.078934 19357.453125 237.164062 2811.926514 239.148941 2626.847168 239.179016 1924.047974 255.173386 1996.031616 269.189545 2517.86792 271.082153 6315.688477 283.174377 9455.719727 284.178711 1623.696411 289.091309 2799.107422 294.787292 1738.892456 297.221802 3165.98999 300.380676 1739.914062 305.135345 7461.464844 306.138763 2332.353516 307.109619 7242.178223 307.151855 5723.865723 319.241821 24578.546875 320.245026 6116.948242 326.255646 1470.529663 336.239716 3096.532715 337.252533 53882.640625 338.256439 14880.604492 339.264252 2066.890869 354.250397 2811.540771 355.263916 3481.344971 356.267334 6042.286621 447.346436 26481.158203 448.349182 8362.517578 462.267548 70288.742188 463.271149 21217.490234 464.281403 6031.45752 480.280457 12470.808594 481.27713 2249.386475 497.269135 3059.631348 516.283447 57964.925781 516.35083 3154.523438 516.784607 28573.703125 517.28363 9415.296875 END IONS BEGIN IONS TITLE=CCMSLIB00013579177 PEPMASS=516.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579177 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579177 SCANS=156 55.054829 2870.904785 57.034027 1355.153076 57.070362 9501.543945 59.049633 2518.343506 62.58672 1700.325684 66.364883 1343.354492 67.054527 10404.194336 69.033737 2056.640381 69.070282 3114.862793 71.0494 9324.838867 73.028732 20937.546875 73.065155 2613.541748 79.054321 9427.699219 80.054489 7550.923828 81.07 20041.619141 83.04911 1934.783813 83.085648 2406.205811 85.028481 3047.149902 85.064972 19064.205078 87.044128 29882.337891 89.059761 151468.40625 90.06292 2892.16626 91.054192 2924.532715 91.786194 1732.238037 93.069962 9962.466797 95.048988 1847.194214 95.08551 18262.294922 99.080399 2369.724365 101.025131 1352.604736 101.058968 1622.057861 102.067734 8397.174805 103.039276 1659.165405 105.070038 13959.885742 107.070389 1814.950317 107.085587 18287.632812 108.011024 2494.760742 109.06498 2343.376953 109.101311 14152.147461 117.069672 1736.540771 117.09124 3121.397217 119.085472 12147.355469 121.101051 14017.995117 122.387444 1499.114868 123.080482 3347.774902 123.117065 2970.086426 124.081062 2390.866943 125.095871 2236.612305 126.021973 134783.703125 126.232445 1483.542603 127.27977 1640.633789 129.091003 703598.25 130.086212 1779.09082 130.094574 18576.382812 131.070312 7170.333496 131.085526 7119.546875 133.085907 99346.875 133.100571 12161.141602 135.116684 12714.06543 137.095551 2387.291504 141.092758 1528.439819 142.938583 2554.470947 143.085602 6681.46582 145.101105 16636.783203 146.093887 2302.651855 147.117462 10886.020508 149.096542 8261.53418 149.132172 2473.337646 151.073944 1523.244263 155.086166 2523.010986 155.09906 2474.443115 157.101501 9117.991211 159.11731 18062.4375 161.096741 2412.005859 161.132477 14540.237305 169.102112 5665.225098 171.116898 9779.533203 173.117325 7061.488281 173.132492 8981.126953 175.097504 2350.701172 175.111588 2800.728027 175.1483 3700.756836 177.112122 26960.144531 181.099747 1718.931519 183.116272 7061.302734 185.132599 15364.454102 187.148346 10418.788086 189.126831 2005.247681 189.16423 6726.345215 194.924316 6462.488281 196.027634 17505.275391 197.132782 6477.033203 199.130478 2257.350098 199.147873 17302.501953 201.163635 9193.069336 203.142593 2501.799316 203.17955 2176.857178 204.910446 2765.508545 208.06395 46578.464844 209.132858 27978.287109 211.148285 8200.305664 213.163925 22845.015625 215.142334 2220.309082 215.179825 3249.439941 221.139145 3528.750244 222.920044 18955.617188 223.148987 3284.159668 225.163818 9653.244141 227.143005 29764.705078 227.178391 15219.783203 229.158401 3507.811035 234.078781 2247.406006 237.162415 2175.162354 239.180344 3408.480469 241.158264 3589.408447 241.195175 11467.841797 243.175125 1621.76709 248.095963 1816.752441 253.195068 2548.657471 254.201523 2606.242432 255.175995 1820.624512 255.210571 7759.682129 261.170593 3633.624023 263.179413 3352.51709 274.110535 14401.366211 276.088959 6214.161621 285.257141 3654.421387 293.184753 1750.225098 293.223511 1749.950317 295.206909 3256.185059 295.241791 11705.100586 309.257202 2560.824463 319.242218 39090.460938 320.244537 8375.146484 337.252441 86522.765625 338.255463 11678.892578 352.160522 2342.884033 354.173767 2896.220947 447.112732 7471.537109 447.347565 12079.759766 448.352539 2782.775146 462.267639 113129.929688 463.269623 15977.068359 480.278137 17956.753906 481.281006 1905.432495 515.252319 2660.816895 517.298218 2485.360107 517.365906 15859.672852 END IONS BEGIN IONS TITLE=CCMSLIB00013579178 PEPMASS=516.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0574; sirius atomic difference: -1C, 5H, 7N, 1O; buddy atomic difference: 3C, 9H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579178 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579178 SCANS=157 53.039337 11491.397461 55.0186 57153.40625 55.054913 129509.953125 56.050175 31351.117188 57.03418 64711.628906 57.070477 10917.955078 58.065811 6961.308105 60.081409 34635.117188 63.67646 7699.641113 67.054779 257271.578125 68.058029 13166.061523 68.742348 8175.388672 69.070358 100441.21875 69.859398 67405.820312 70.029343 17296.96875 70.065628 76068.585938 71.049774 31590.025391 71.073372 18289.513672 71.086075 105396.765625 72.045029 7543.611816 72.081238 82257.6875 74.060593 9251.849609 79.054672 184833.828125 80.057716 7898.611816 81.033905 192483.015625 81.070236 235024.078125 81.0746 14643.856445 82.06559 8220.722656 83.049683 65003.851562 83.085869 127709.570312 84.044739 13953.830078 84.081078 37999.871094 85.028885 16461.076172 85.065117 18725.28125 86.06028 11811.349609 86.096786 282928.5625 87.044258 7685.987793 88.03949 31957.673828 91.054466 172448.390625 93.070206 179922.28125 94.073578 10690.470703 95.049393 103207.851562 95.085808 149926.4375 96.044144 8584.055664 97.064995 48987.351562 97.10141 60051.644531 98.984436 42250.414062 99.080711 53222.941406 102.054749 11005.344727 103.038895 7941.919434 103.05452 11374.158203 104.107147 115032.125 105.070068 156152.8125 107.049133 66003.132812 107.085564 114056.195312 108.011574 7073.349609 108.081215 9234.657227 108.088577 9080.649414 109.064804 45181.550781 109.10128 152763.9375 111.044106 13941.03418 111.08065 36783.128906 112.112167 100925.40625 114.066208 111820.03125 115.086052 7993.177246 116.070618 51866.09375 117.069679 63191.976562 118.086433 31136.457031 119.085655 105035.890625 120.080765 15366.647461 121.064949 31834.919922 121.10128 52289.816406 122.104218 8288.790039 123.080292 54753.460938 123.116837 13028.052734 124.999847 107010.132812 125.096153 45193.816406 126.021835 277821.25 126.091003 11596.932617 126.127808 9045.972656 128.062119 9707.765625 128.107193 17743.628906 129.054626 45039.722656 129.069733 51041.0 130.122498 10983.556641 131.08551 85930.890625 132.101837 40722.527344 133.064453 16861.923828 133.101135 49232.640625 135.080521 11768.15918 135.116745 16937.064453 137.045456 13914.384766 137.059937 9865.827148 137.095322 12619.149414 139.111557 42247.140625 141.071381 8050.854004 143.085327 59752.109375 145.100937 79277.140625 146.981522 17360.591797 147.079895 12237.4375 147.116394 41837.902344 149.060242 8852.016602 149.096024 48129.949219 151.075302 10421.023438 151.111465 30758.585938 154.122299 11537.822266 155.106323 38633.6875 156.102234 13276.054688 157.100632 80321.601562 158.117432 44105.347656 159.11673 80643.734375 161.132446 30222.791016 163.110809 16904.509766 165.126328 8987.349609 169.08783 8229.494141 169.10112 34600.28125 171.102493 9302.818359 171.116806 46412.019531 173.094894 10018.597656 173.117203 40120.386719 173.132065 11241.638672 175.111206 45557.761719 177.12793 8743.101562 183.101196 8517.137695 183.116623 32472.847656 184.073105 475550.71875 185.095871 12568.805664 185.132599 37454.75 187.110565 12642.897461 187.147964 14092.432617 189.111084 9051.262695 193.122116 170223.484375 194.12558 11619.461914 197.115891 8565.758789 197.13179 17057.392578 199.147705 47148.300781 201.163315 8420.552734 208.062866 33703.445312 209.132706 60164.214844 210.137436 10188.460938 210.184296 18348.267578 211.148911 27255.416016 213.164139 49481.09375 225.162476 10123.6875 227.142914 51301.792969 227.178223 15929.351562 229.142639 204796.71875 230.146332 28744.199219 241.157913 8488.762695 241.195312 13814.500977 243.121521 32905.667969 256.189941 77034.65625 257.191071 13535.318359 265.195312 12572.508789 267.157684 109785.921875 268.161896 11564.537109 270.205902 9633.775391 275.199188 45973.558594 282.204773 16913.166016 283.203552 12096.661133 285.169739 80766.25 293.210144 43739.3125 295.239258 8752.131836 301.215424 10922.851562 314.05603 8749.152344 319.240234 66175.34375 320.244537 13725.808594 337.252289 130287.390625 338.25415 42849.304688 349.235535 58686.570312 360.237152 31927.007812 367.246002 141679.296875 368.250366 30097.886719 369.192993 39028.609375 375.251953 85296.804688 376.255707 9996.916016 384.237671 9802.457031 391.246582 56225.78125 402.24707 18587.568359 462.266693 353640.125 463.269409 103134.570312 464.272369 13454.845703 480.278717 27492.199219 515.237122 99139.46875 515.312317 36450.171875 516.310303 58759.679688 517.24292 10044.386719 517.319946 10469.359375 518.289551 11574.564453 END IONS BEGIN IONS TITLE=CCMSLIB00013579179 PEPMASS=703.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 294.0358; sirius atomic difference: 5C, 14H, 2N, 10O, 1S; buddy atomic difference: 10C, 10H, 6N, 1O, 2S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579179 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579179 SCANS=158 77.261696 3263.955811 81.070648 5161.134277 81.220772 3107.679932 81.355011 3322.493896 85.064972 5764.546387 86.179794 3312.293701 90.977104 8274.711914 93.070297 5945.293457 95.085938 5456.404297 105.070251 3988.592529 107.085617 9366.21582 109.101601 3732.528564 119.085991 5790.94043 120.011696 12983.487305 120.462021 3539.666748 121.101685 4838.696289 122.02755 6877.613281 122.963303 3367.671875 123.08107 5383.319824 131.085648 5511.313965 132.475311 3458.541016 133.101959 4017.650635 133.252777 3914.124512 143.085785 5302.279297 145.101761 6503.980469 148.043869 6468.445312 154.123749 3700.806152 155.085358 4966.894043 157.102066 9919.769531 158.965027 8460.499023 159.117172 8420.762695 161.133682 4732.712891 164.002777 4328.735352 171.118011 5095.579102 175.112686 5280.011719 177.999802 29442.224609 183.117294 5852.487305 185.132385 7705.077637 191.245667 3470.20166 192.032669 42811.375 194.048447 22442.09375 197.13298 6354.633789 199.148895 17839.871094 201.16452 5703.145996 202.053177 7496.253906 209.133041 44539.285156 211.149185 15517.327148 213.16452 15988.008789 215.182022 4771.886719 223.149094 11074.949219 224.005493 6813.42627 225.164871 14696.205078 226.950836 19103.068359 227.143539 35407.398438 227.180038 7245.490723 228.394257 3385.030518 229.160522 9749.861328 235.147446 3667.686523 236.92421 4767.443848 237.164703 11733.016602 239.180206 5665.441406 241.160309 9476.619141 243.175491 3729.89917 249.163223 5641.17627 251.180786 4571.943848 252.652908 4316.338867 253.195297 8223.817383 255.175125 10312.368164 263.180847 6336.294434 267.011505 12145.112305 267.048218 26819.595703 277.198212 6356.940918 281.193573 3643.474609 293.226135 8492.62207 294.00296 4417.619629 294.883972 5634.605957 295.206573 16816.292969 295.238342 5257.155273 307.246552 5202.737305 309.223145 5669.068848 312.055603 5018.705078 313.053009 91621.6875 313.087555 6409.237793 317.226227 8226.830078 319.242554 60851.382812 319.277344 5042.030762 335.236145 19432.113281 337.252899 132028.453125 362.930206 3747.208984 369.225403 9121.692383 456.259308 11117.140625 474.267365 4757.249023 649.298279 91835.382812 667.307251 7321.752441 END IONS BEGIN IONS TITLE=CCMSLIB00013579180 PEPMASS=523.375 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Orn-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579180 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579180 SCANS=159 50.639744 1465.261597 52.715649 1358.547729 55.05463 5939.484375 56.946476 1196.156982 57.033718 1631.641113 57.070236 2039.894409 58.248272 1480.093018 59.049622 1713.624634 60.081127 3565.469238 67.054443 9589.882812 69.033623 5824.889648 69.070221 10810.251953 70.065353 162141.390625 71.049377 11273.666992 71.068619 7420.937012 72.080956 16849.689453 74.059937 1608.557983 76.03936 2991.718018 79.054298 8208.841797 80.273048 1240.200684 81.045265 1386.723999 81.069893 33689.960938 83.049248 7211.736816 83.085648 7387.893066 84.044289 3001.615723 84.080811 5817.532227 85.028442 39356.90625 85.064735 12667.889648 86.096405 24002.785156 87.055489 2486.658447 87.091621 2503.075684 88.039154 3220.185547 88.075485 1701.405396 91.0541 5633.359863 93.069725 25656.302734 95.049255 11865.875977 95.085518 32681.960938 95.154991 1399.705078 96.088554 1821.449707 97.064499 9665.823242 97.076065 6759.847168 97.101173 6191.307617 98.059921 2032.22583 99.04435 2137.568359 99.080307 6352.606934 100.075607 2691.261475 101.059494 1864.471191 104.107063 5470.345215 104.636566 1551.148438 105.069809 18545.238281 107.049042 1904.107544 107.085403 45226.246094 108.088959 1399.869263 109.064857 12108.744141 109.101181 35294.085938 110.070877 7312.605469 110.10434 2521.266602 111.044479 1764.066528 111.08049 9164.78125 113.060051 1982.784912 113.070938 1500.772095 113.096161 1576.092285 114.055298 11485.537109 115.086639 560752.8125 116.034355 1844.421631 116.070663 110515.976562 116.089973 34038.851562 117.069054 1764.082642 117.074905 1603.889771 118.086098 18618.337891 119.085571 27469.251953 120.081276 11323.330078 120.088707 1608.723877 121.028595 2317.207031 121.064766 2501.885742 121.101295 29101.591797 122.071327 26154.625 123.044205 2033.315796 123.080261 28597.804688 123.116989 14759.790039 124.076088 1366.86792 124.086906 9605.098633 125.059883 2731.081543 125.096283 26987.447266 126.021942 19264.568359 126.054764 2100.256836 127.075531 5411.001953 127.111908 14753.662109 129.10228 2177.224121 130.050415 1748.087524 130.065338 1720.449463 131.085739 20394.255859 133.061111 8085.84375 133.096848 63304.519531 134.044922 7082.648926 134.081055 1857.813232 134.100571 1844.997192 135.080994 10959.591797 135.116928 19299.111328 136.075623 3553.052979 136.120453 1956.969727 137.059784 41955.421875 137.096146 12853.219727 137.132843 1738.45166 139.075394 6472.26123 139.111954 10012.78125 141.091202 9668.432617 143.085648 9391.37793 143.106857 10032.8125 144.101883 3221.129639 145.101318 25892.470703 147.078979 2083.228516 147.116806 22489.414062 148.119919 1728.045654 149.05809 1555.882202 149.082657 5952.515137 149.096039 12564.495117 149.132065 11594.212891 151.075485 7632.394531 151.111664 12261.642578 153.090881 7650.60498 153.127609 2330.181641 155.085114 6187.313477 155.106888 7455.211426 157.10112 18923.925781 159.078903 2270.208008 159.116623 30495.726562 160.119995 2701.106445 161.060089 1522.521606 161.096069 3475.369385 161.13237 16123.665039 163.075485 5742.881348 163.111389 11936.905273 163.148071 5836.758301 164.070267 2521.764648 165.090912 7146.470703 165.127533 3604.135742 166.08548 2828.244629 167.070618 3627.890137 167.092545 5980.527832 169.099869 9006.904297 170.08139 2435.866211 171.116714 17403.082031 172.096313 5394.736816 173.095032 1727.079102 173.131973 16818.666016 175.112 9703.90918 175.148331 9075.795898 177.091599 2737.866699 177.12735 7811.457031 177.163483 1967.775269 179.070374 9749.642578 179.106934 2462.199707 180.101593 18355.435547 181.102188 3125.429443 181.122757 2125.532715 183.11705 12205.845703 184.073593 5274.220215 185.095184 2071.028564 185.132675 17508.431641 187.111496 10795.602539 187.148712 9218.021484 188.152649 1611.318237 189.057297 1553.071655 189.092468 2115.351318 189.127457 10382.592773 189.163925 3312.565674 191.071487 2032.476318 191.106583 2242.268066 191.1436 7678.814453 191.179901 1842.802246 193.086288 2414.346436 193.122757 2682.565918 193.159622 1604.410278 195.065781 1959.846191 195.117172 3133.727539 197.130615 19260.960938 198.058777 1688.198975 198.112762 2277.104736 199.148209 25477.041016 200.15155 2516.138672 201.127365 6391.958984 201.163834 12910.587891 203.106995 2851.084229 203.142929 7862.306641 203.178894 1487.453613 205.123398 2542.061768 205.159058 2410.780518 207.116287 2006.55127 207.138214 2160.187012 209.132874 38508.144531 209.152924 2577.317627 210.136337 5749.726562 211.148621 23608.189453 212.150833 2148.591309 213.127823 3068.781738 213.163879 31095.722656 214.167755 5446.527832 215.1418 11315.179688 215.179779 5449.256348 217.159378 6289.078613 219.138138 1752.346924 221.153885 3218.361328 223.148804 17848.167969 224.152542 3592.768555 225.12709 1735.130615 225.163879 15767.47168 226.166519 3218.793457 227.143463 31967.783203 227.178696 18830.933594 228.146576 6176.159668 228.181564 2937.215088 229.158569 14571.728516 231.138626 2005.482544 231.1745 6815.452637 237.163727 16751.652344 238.167084 1632.278687 239.179291 11681.725586 241.159012 10298.891602 241.194397 5989.119141 242.162704 1811.150146 243.173523 10896.602539 244.178635 1739.275391 249.164124 3281.365723 251.180542 6590.405762 253.157913 2174.711426 253.19455 7069.255371 255.17334 15789.556641 255.211609 2271.555908 256.1763 2310.113281 259.169922 2047.674561 265.196167 2168.336182 267.172913 2767.209961 267.211273 1817.261475 269.188873 3522.520264 271.20575 1884.985352 277.193756 2049.000488 281.189423 7560.836426 282.229889 1669.834839 283.202362 3404.500977 293.225494 7807.70166 295.096375 3569.624268 295.204956 19060.644531 295.2388 4909.022461 296.208832 2189.73999 303.169952 7114.900879 309.22229 2482.089844 309.257111 7631.646484 313.216614 2014.20105 319.241364 73569.226562 320.245117 22405.572266 321.252899 1676.018677 327.122772 8750.257812 337.251862 162865.859375 338.25531 43597.925781 339.259186 1972.590088 353.248993 2184.561279 355.261353 17347.054688 356.265533 3324.969971 371.257324 2895.0354 397.304138 2859.678223 398.291321 12116.136719 399.293518 3306.60376 401.138733 2084.264404 412.284454 7571.63623 413.282349 1777.571777 430.2948 2065.192871 433.321014 9080.760742 434.326416 2470.072266 444.528229 1803.356689 447.346832 16766.052734 451.332092 39784.347656 452.331482 18789.445312 453.326111 2968.202148 469.343292 36016.570312 470.341827 17407.160156 487.352509 35612.273438 488.358246 18307.398438 505.288452 2495.518799 505.363983 40095.9375 506.366821 14446.509766 523.305847 23785.863281 523.37439 371489.4375 524.305725 10034.200195 524.377808 137357.625 525.31012 2907.619629 525.381836 21527.164062 END IONS BEGIN IONS TITLE=CCMSLIB00013579181 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 114.0814; sirius atomic difference: 10C, 10H, -1O; buddy atomic difference: 5C, 10H, 2N, 1O; spectral library match to CCMSLIB00006581999, Ornithine-CA; putative explanation: ornithine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579181 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579181 SCANS=160 79.055077 12412.223633 80.540535 3419.64624 81.033958 4427.661621 81.070442 32820.542969 83.086334 7959.279785 84.081467 10684.390625 85.065346 17187.472656 86.096809 9252.089844 87.092354 7132.040039 91.054825 9602.65625 92.533913 4891.850098 93.070305 17208.851562 95.04998 7616.516113 95.08609 34594.71875 97.065292 8543.350586 97.076645 28377.232422 97.101608 6413.714355 97.46801 3459.717773 99.080978 6683.736816 100.07634 9651.824219 101.059608 4544.093262 105.07045 28836.537109 107.050018 3871.818115 107.086098 47947.027344 109.101692 24697.101562 110.071739 11320.019531 111.081047 6488.396973 114.05526 24196.302734 115.087006 1390453.625 116.070984 232055.0 116.079468 6612.354004 117.055115 5660.92041 117.069847 5381.126953 119.085693 37669.929688 120.081192 6712.568848 121.065079 7432.244141 121.10154 39755.5625 123.080818 29967.201172 123.116989 16296.763672 125.096138 25792.880859 131.085602 28188.320312 133.063492 5107.460449 133.097061 139568.078125 135.081207 5277.575684 135.116943 17714.677734 137.096481 14215.974609 139.075943 5133.932129 143.086075 21058.066406 145.101288 37289.632812 147.116669 33916.53125 149.096375 13099.508789 149.132523 10570.683594 151.086395 4668.916016 151.112091 9499.016602 155.085953 12408.794922 157.101196 30846.449219 159.11702 41417.644531 161.096664 5914.702148 161.132584 26943.716797 163.111801 9544.216797 165.128204 7194.82959 169.101089 18118.634766 170.081528 13789.762695 171.11673 26639.351562 172.097107 18831.404297 173.097153 4975.220215 173.133255 25807.636719 175.111542 18736.066406 175.148682 15521.324219 177.091812 4220.766602 177.127884 8313.457031 181.101227 9991.410156 183.102264 4165.518555 183.117035 19159.412109 185.132874 38641.613281 187.112091 19177.113281 187.148544 16444.802734 189.12767 12468.771484 189.164108 8717.740234 191.106812 5115.908203 191.143677 6810.731934 195.11554 19448.818359 197.12973 42243.25 198.112503 10591.164062 199.148346 60441.992188 201.164307 14463.043945 203.143005 7965.219238 209.132751 122124.359375 209.151367 7388.130371 211.147888 56400.707031 213.12854 11710.037109 213.163834 91571.148438 213.182236 7543.130859 215.141769 9197.586914 215.180099 9479.878906 217.159378 12051.019531 223.148178 59230.472656 225.163818 51811.789062 227.143433 104960.492188 227.178619 52025.234375 229.159042 48857.738281 231.174835 11488.962891 235.148331 6628.157227 237.163788 57943.9375 239.179749 32537.310547 241.15889 29983.488281 241.194809 21729.744141 243.175354 28461.673828 243.514297 3879.289551 245.190109 7067.256348 247.146851 4263.598633 249.164536 13765.34375 251.124969 5393.12207 251.179382 22185.123047 253.194992 11176.287109 255.174179 69075.320312 255.199448 5466.722168 263.180634 26799.666016 265.19574 11011.794922 267.174225 10169.391602 269.189178 11137.344727 277.193787 26462.525391 279.210968 10062.337891 281.191223 14527.53125 283.207397 8207.273438 291.208221 7441.746094 293.227509 31334.054688 295.15271 10715.62793 295.20636 84824.59375 295.242249 29570.980469 309.22171 17319.021484 309.258759 27660.605469 311.237091 7145.508789 319.242188 360638.75 335.234222 5799.891113 337.252716 789984.375 339.269318 6060.359375 343.235199 3933.044434 353.248962 5828.456543 355.263733 53607.617188 372.260742 4372.91748 391.256226 8973.864258 392.180206 7438.342285 405.27655 5220.251465 406.30899 20207.183594 408.052032 7085.119141 433.321625 47267.007812 435.320129 12261.214844 451.332275 259024.1875 452.316132 40100.832031 469.343262 261951.140625 470.324707 10883.547852 487.353912 290718.0 505.365112 339933.8125 523.375854 2849111.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579182 PEPMASS=523.374 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579182 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579182 SCANS=161 55.054703 6652.156738 56.049942 8019.785156 59.049545 1495.567383 60.044628 2411.910889 69.033607 4140.233887 69.070068 14051.293945 70.028954 2595.519531 70.065331 209561.625 71.049339 7981.75293 71.068794 6634.126465 72.044456 4081.945801 72.080948 95194.125 72.227821 1399.709839 73.028641 1665.908813 74.060173 7943.441406 75.026543 1723.204346 79.054512 3250.930664 81.033508 9279.188477 81.069939 8011.994141 82.065231 6941.996094 83.048813 2021.559814 83.085556 1920.046753 84.044365 29269.40625 84.080788 75744.835938 85.028526 11456.31543 85.039742 2939.258789 85.06472 3047.839111 85.084175 3026.314941 86.060028 2017.540649 86.096405 451983.59375 87.043968 29174.083984 87.055206 7109.667969 87.099594 34998.382812 88.039192 13489.123047 89.059631 58508.121094 91.054176 8567.069336 93.069763 11437.745117 95.049065 6775.848633 95.059921 1724.992432 95.085358 8263.243164 96.044342 9035.193359 96.080505 3773.534668 97.028282 7624.541992 97.065002 2847.140381 97.076469 1893.070312 98.059799 3879.395264 98.096306 9499.523438 99.043777 2578.166016 100.075958 2838.692139 100.112129 2498.322998 101.070633 6283.616211 102.054962 10841.919922 102.935776 1599.92981 103.122627 7632.770508 104.052788 10490.923828 105.069923 6912.404785 107.049126 7670.761719 107.08548 10213.891602 109.064659 2279.359619 109.101151 9530.266602 110.059868 3783.592773 110.071152 16777.126953 110.096283 7862.384766 111.054924 1977.780396 112.038292 1642.36792 113.107056 2521.385742 113.963669 2578.239502 114.054741 7497.232422 114.091354 17289.269531 115.086472 197324.546875 116.070473 122697.335938 116.089569 3164.552246 118.085953 3766.01123 119.04921 3180.586914 119.085533 7607.83252 120.080666 73397.171875 120.089005 3168.962402 121.064583 3974.305176 121.084274 4071.409912 121.101067 7819.912598 122.059456 1712.837646 123.080162 2767.458984 123.116669 1854.706909 124.07563 12108.275391 124.111229 1823.609619 125.022774 1738.792114 125.070633 4088.738281 125.095932 2157.198242 126.054893 9168.337891 126.091209 3367.592285 127.039062 2716.878906 127.086594 3839.60498 127.122749 2769.493896 128.070587 11507.766602 128.106857 167616.84375 129.102097 39089.851562 129.110489 23957.949219 130.049652 10784.798828 130.065002 10349.878906 130.085999 12518.87207 130.105164 2256.518066 131.070053 6576.76123 131.085602 3188.359375 132.080902 8368.116211 132.101776 54353.222656 133.085831 26517.679688 133.097626 13343.548828 133.10675 2262.002441 135.011063 2817.712402 135.081039 2409.537109 135.116287 3251.148682 136.075562 142976.21875 136.111893 2749.202637 137.079163 8561.365234 137.095535 2161.684082 137.106689 2396.202148 138.091049 7204.558105 139.050705 3722.804688 140.071671 2655.833252 140.106979 2026.553101 141.091858 2170.034668 141.101654 15655.967773 143.084641 1718.140015 143.118256 2409.445801 144.065704 3264.282227 144.079803 3930.233887 144.102585 1987.352173 145.100708 10929.775391 145.133286 10651.485352 146.060486 2810.91748 147.076141 2587.713623 147.114853 8998.588867 148.075821 3317.663818 149.096466 2047.049072 150.091324 7901.053223 152.070511 3249.132324 152.106659 3457.184814 153.065613 1821.662354 153.138962 2510.721924 155.082291 3301.455811 155.106598 2218.969727 155.11821 7710.675293 156.077637 8248.520508 157.101059 2968.203613 157.13353 4130.433594 159.091644 21167.503906 159.115829 8960.358398 160.155457 1815.209961 161.132721 3668.47876 162.091339 7775.209961 163.111801 2458.09668 164.071045 5948.648438 164.107178 14067.754883 165.054733 1970.744629 165.110748 1881.168335 166.085968 18682.683594 169.098541 2115.413086 169.133347 9313.925781 170.059906 6253.55127 171.076782 2805.818848 171.115845 6906.621582 173.093719 2100.653076 173.130768 4225.499023 175.097641 3488.877686 175.147095 2860.953369 176.107193 2468.732666 177.112305 7133.729492 179.118317 2328.860107 180.101501 15324.363281 181.061172 2056.191895 181.09848 1855.344482 181.132767 3055.788574 182.081604 7471.990723 182.11647 1833.082642 183.112961 26331.126953 183.149094 1929.299805 184.116272 2663.02832 185.130844 3175.870605 185.164688 10080.55957 187.086578 3223.470459 187.108597 9735.772461 187.146439 2982.858398 188.07103 9023.375977 189.126938 7737.867676 192.101685 4215.006836 194.081161 3163.154053 194.099701 1784.381714 194.11795 10122.178711 195.11351 7549.417969 195.150787 2240.723633 197.128571 34373.089844 198.113174 4036.196045 198.13118 3321.769775 199.146774 3537.595215 199.180771 3309.986572 200.13916 19185.349609 201.123215 45920.011719 201.141724 3340.041016 202.108795 1757.544189 202.127029 8404.09668 206.08139 2565.318115 207.112961 4191.993164 209.13208 8600.313477 210.112839 2585.072998 211.148315 7256.033691 212.090942 2493.380371 212.12793 8663.620117 213.123108 90894.515625 213.162018 13338.617188 214.125488 1950.183716 215.137177 20801.128906 215.157959 14212.341797 216.12323 1958.526367 217.099136 1903.867676 217.135391 2597.316162 219.078674 1849.777344 219.15036 3148.064941 221.129837 2481.847656 223.147171 4169.082031 225.123398 11596.506836 225.162994 3678.707275 226.124893 3697.656738 227.14238 11723.794922 227.178192 8763.938477 228.134766 2559.456055 229.097321 4871.357422 229.117706 38796.855469 229.155334 11576.714844 230.120728 9108.888672 230.14061 13037.763672 231.144928 2626.0271 231.171158 8355.766602 233.091568 13491.689453 233.164948 6859.874512 234.121811 2100.096924 235.106842 12026.155273 235.145004 3904.296631 237.162537 6351.794434 241.157944 3276.213623 243.129593 18875.632812 243.153214 7191.39502 244.106979 2389.516846 245.130066 3158.480957 245.185669 26144.449219 247.127182 32681.363281 248.130173 12235.576172 249.098145 2411.505371 249.160172 4026.862305 250.11908 8235.477539 251.101883 26808.287109 252.106506 3357.253174 253.117661 19432.037109 254.121948 7116.798828 255.173218 4001.5979 259.145813 2033.236572 261.159241 12897.208984 263.105377 2816.706543 263.139069 9591.84375 265.152374 2378.626709 271.102631 12292.082031 271.125092 25056.486328 271.144257 10375.213867 272.131805 11087.413086 277.192322 2696.281738 278.113434 3742.785156 279.097198 26045.279297 279.128754 4639.563477 279.167786 3743.687744 283.16806 1874.346436 289.152405 8630.064453 290.144318 2157.983154 294.146851 1916.015259 295.164642 12253.166992 295.204071 2247.538574 297.158752 9904.936523 303.16983 3573.72583 307.12851 2674.239746 309.144287 2229.19165 309.183014 2142.664795 309.25412 2193.246826 311.159943 2793.386719 319.240967 28660.464844 323.197296 3262.165039 325.143829 2209.618896 327.161804 3068.356689 328.158295 2947.003906 337.252136 70462.507812 338.255035 3427.66748 345.183075 2134.805664 349.156647 2214.722168 355.155518 1874.004639 355.263092 3503.30835 356.155396 1858.057495 357.144836 2429.50415 359.183777 2835.39502 360.21402 3059.499756 361.149902 2030.880493 377.150177 10077.733398 379.158661 2830.989014 384.21106 2702.27832 392.191711 2523.166016 402.222595 17999.101562 403.226349 3313.158936 404.228485 2314.563232 425.27478 12388.354492 438.224762 3259.930176 439.227051 7889.46875 440.220459 2244.914307 447.346832 11444.702148 448.354279 2076.030273 451.331238 19726.277344 468.22995 2157.422363 469.341034 17376.261719 470.34671 2150.273682 487.355316 17744.248047 505.270081 2540.265381 505.365295 19523.349609 522.311035 3902.0625 523.267761 40308.828125 523.382019 30182.775391 524.264893 2160.366699 524.381897 2573.574951 532.436523 6683.5 END IONS BEGIN IONS TITLE=CCMSLIB00013579183 PEPMASS=524.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Aspartate conjugated cholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579183 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579183 SCANS=162 55.054665 14245.482422 55.657948 1483.817261 56.049992 1915.862793 57.07048 3078.968262 58.041653 12616.479492 59.049557 3034.411133 60.044781 3057.390137 67.015793 2089.993896 67.054405 17880.527344 69.033775 4341.643555 69.069946 17028.253906 70.028961 8683.584961 70.065323 42459.441406 71.049423 9648.689453 71.085747 1597.736938 72.08091 21924.226562 73.028557 57693.660156 73.064911 15974.865234 74.023804 25287.414062 74.096741 3628.564453 76.039467 2494.571045 79.054207 16472.21875 80.054413 36837.65625 81.033325 2411.175049 81.069847 64080.65625 81.074295 3200.224121 82.017754 2567.575195 83.049065 7885.264648 83.085419 13493.168945 84.044357 3333.548584 84.080742 46875.019531 85.028633 1974.269165 85.064781 42557.40625 86.096413 69916.34375 87.044006 34629.894531 87.055428 2866.723389 87.099419 2178.075195 88.039223 112048.429688 89.059601 182193.546875 90.062965 7768.061523 91.053986 13913.470703 93.069817 41862.296875 95.049057 10912.59375 95.085388 63348.507812 96.080452 2313.868164 97.064644 9201.78125 97.100868 9038.930664 98.096222 4086.294434 99.080284 11857.311523 100.075645 14474.795898 101.059555 2012.573242 102.067352 23437.103516 103.122925 3312.665283 105.069679 37975.429688 106.065079 1972.27063 107.07016 2806.26123 107.078094 2329.633789 107.085373 65075.066406 109.064461 8042.114258 109.101006 50900.320312 110.071571 3651.203369 111.080238 7740.069336 113.059479 2947.170898 115.075653 2264.065918 116.034012 71421.265625 116.070442 18054.990234 117.069328 12504.818359 117.090912 3436.06958 118.085876 2947.776123 119.085373 47000.898438 120.08078 13591.462891 120.088173 2171.080811 121.064285 7367.134766 121.101089 44018.570312 122.387505 12960.594727 123.080101 22344.208984 123.116547 19480.572266 124.074165 6221.679688 124.081146 11684.650391 125.095963 19691.238281 126.043755 1853.213379 127.111679 7489.090332 128.070572 2452.768555 128.724609 1781.427124 129.069092 6857.366699 129.102097 18614.445312 130.065018 3093.080811 130.086243 3693.466553 131.059662 6319.496582 131.069748 7799.716309 131.085449 34967.574219 132.101685 10138.478516 133.085876 92069.3125 133.100769 46617.238281 134.044586 462270.71875 134.089172 4031.602539 135.048019 8062.764648 135.080139 10689.533203 135.116791 34197.007812 136.075882 3284.268066 137.06279 14142.124023 137.095825 17906.363281 137.132507 2150.763184 138.090775 2448.529053 139.111603 2285.384766 141.069824 2072.360596 143.085419 23002.929688 144.076889 7076.934082 145.100983 51843.324219 145.735168 11093.249023 146.093903 10937.626953 147.08049 2886.783447 147.116638 45279.351562 148.003723 2397.503662 148.075134 1851.671509 149.096222 17415.599609 149.132187 15583.630859 151.07515 11822.725586 151.111328 11213.692383 152.058289 5784.710449 155.085083 9841.135742 156.076767 2882.3396 157.101044 45042.144531 159.116287 69476.53125 160.117615 9271.804688 160.409515 2964.1875 161.095947 7171.181152 161.132507 41785.191406 163.075317 2266.326172 163.111618 16162.244141 163.148087 10809.966797 164.07016 3732.715576 165.090546 34851.808594 165.126938 8135.276855 166.088089 17726.515625 167.071854 2277.322021 167.085999 2678.436768 167.106003 2520.760986 168.107437 3715.362061 169.100388 21646.90625 169.133575 2886.114014 170.080719 7493.020996 171.07785 1884.659912 171.116333 36911.84375 172.060486 12770.634766 173.095901 3373.30957 173.132111 32948.476562 174.072449 7284.77832 175.097031 3598.168213 175.109985 18005.509766 175.147461 20437.84375 177.089905 3033.65332 177.112106 31593.558594 177.12709 11117.570312 179.069412 8312.600586 180.101776 25983.214844 181.101547 12006.362305 181.121536 2451.353271 183.116135 25870.445312 185.096771 6637.015137 185.132172 41250.097656 186.136047 3500.603027 187.110443 18990.267578 187.147995 26330.490234 188.102783 10051.625 189.12709 14539.793945 189.162964 7488.636719 190.119827 2382.116943 191.106079 9385.607422 191.1427 3814.547607 193.121979 3103.914551 195.116547 11518.018555 197.132202 23833.164062 198.074554 13048.076172 199.109833 2213.313477 199.127518 5848.974121 199.147629 76039.671875 201.126877 4112.335938 201.163269 26278.089844 203.106339 10662.988281 203.143494 11814.785156 204.137253 2683.401123 205.121994 18698.199219 209.132248 207716.140625 210.115768 7648.658203 210.136032 12739.572266 211.147675 56924.101562 213.12645 9169.660156 213.163406 102755.664062 214.166916 10856.961914 215.142929 11794.0625 215.179581 18178.085938 216.086655 82407.1875 217.08876 2223.859619 217.12262 3476.713379 217.15889 4080.687256 218.098007 1938.378418 219.101608 11507.883789 219.136169 2626.784668 221.136246 7729.529297 221.164261 14247.416016 222.166901 2590.780273 223.148361 40853.097656 224.091125 2671.942871 225.127731 2184.36084 225.163132 53623.371094 226.167175 2909.177734 227.143036 131921.640625 227.17836 67776.40625 228.146362 8449.980469 229.157776 30995.994141 231.13826 2266.716064 231.174347 8822.000977 232.129181 2174.856201 235.097916 2463.72583 235.148163 6934.168457 237.1633 30781.25 238.166733 2980.552734 239.142883 2401.100098 239.178802 22902.847656 241.158569 30610.640625 241.194809 34805.199219 243.174118 23100.173828 245.189636 4114.64502 249.164474 15136.760742 251.140839 2431.278809 251.179184 7582.464355 253.158127 2539.376221 253.19458 13646.354492 255.173477 28653.277344 255.210541 2806.372559 256.118011 7841.422363 257.18808 3122.942871 263.179657 17443.570312 265.193481 7169.846191 267.17453 9033.628906 267.210236 2537.720703 268.116821 3590.471191 269.18988 7729.036133 270.132843 3459.532959 274.130402 2460.292236 277.193298 14191.919922 279.209198 8983.588867 281.189819 13360.87207 281.223175 3730.768311 283.174194 6243.90918 283.203888 3236.142822 285.184204 3863.476562 289.153137 3256.954834 291.210571 3250.412354 293.226135 25184.677734 295.204895 36800.96875 295.240814 30547.349609 303.169312 6981.384766 309.189362 2621.650635 309.222931 5051.319824 309.256897 18676.628906 319.241364 258083.8125 320.245026 27965.390625 320.825043 2159.597412 333.225403 2040.785278 337.25177 457887.3125 338.255463 43436.230469 355.261627 20437.294922 362.19519 3565.000244 373.266327 2450.312744 376.211975 2648.57251 384.136749 7617.617676 393.205963 2355.438232 398.205811 3127.751953 399.213409 2405.071289 411.832153 2205.812988 435.290466 2007.912842 447.346558 28416.261719 448.349243 10078.78418 452.280609 12023.651367 453.294983 2470.237305 470.289429 366254.34375 471.292419 47743.90625 488.299042 45252.230469 489.298706 3806.982178 506.312347 2144.826172 523.344055 3347.632324 524.27301 14631.288086 525.283447 14413.443359 END IONS BEGIN IONS TITLE=CCMSLIB00013579184 PEPMASS=525.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 116.058; sirius atomic difference: 7C, 10H; buddy atomic difference: 4C, 8H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579184 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579184 SCANS=163 55.054672 11561.505859 57.033863 2681.025391 57.070293 3470.692383 59.04953 2521.97876 62.963947 1434.693115 63.630974 1426.985352 67.054581 21511.898438 69.033897 2091.96167 69.070229 7879.59668 69.616806 1428.062622 70.065346 2903.323242 71.049347 12822.989258 73.02877 3826.724854 73.065315 2644.667236 76.039505 36297.195312 79.054359 22327.238281 79.236839 1392.856934 80.443031 1409.435059 81.033806 2887.339355 81.070015 36689.296875 83.049171 14679.734375 83.085602 8704.378906 84.08046 2417.912109 85.028778 1479.936646 85.064728 11521.526367 87.026382 2770.7229 87.043961 13372.318359 88.039444 3372.079346 89.059677 36303.792969 91.054207 27545.416016 93.069855 34384.667969 95.04332 2967.017334 95.049095 53765.808594 95.08551 41419.777344 97.06469 8619.266602 99.080627 2702.889404 105.06987 37176.785156 107.04895 2273.052246 107.085526 28149.548828 108.088715 1879.252563 109.064728 6701.256836 109.101257 22833.839844 111.080421 9176.324219 111.11615 2207.221436 113.095772 1949.405884 114.054977 1641.513794 115.07547 1690.073853 117.069939 30425.509766 117.090973 1846.837402 118.072647 2093.940674 119.085449 47801.507812 120.081108 2305.87793 120.27977 1646.300781 121.065147 12082.485352 121.101189 28950.134766 122.026871 14765.760742 123.080315 13324.912109 123.116623 7617.593262 125.095932 7629.966309 126.021965 2200.984375 126.32077 1689.539185 129.069809 17687.316406 129.102753 2323.572266 131.085571 27897.785156 133.065048 3470.109131 133.085938 16642.662109 133.101059 41898.011719 134.10463 1752.856079 135.080063 7893.719238 135.116714 19824.607422 136.120407 1727.903931 137.096008 9739.75293 137.132446 2779.768311 142.095169 1703.129272 143.085587 30763.458984 145.10112 150199.984375 146.104309 11154.911133 147.080505 13975.356445 147.116913 26474.234375 149.096207 11191.920898 149.13237 15509.242188 155.085739 3175.145508 155.142929 1864.076294 157.101303 27524.722656 158.081009 24209.701172 159.116913 40490.359375 161.09639 12471.951172 161.132401 48526.683594 162.135468 1542.104126 163.111832 7808.835449 163.147476 7292.980957 165.091248 1782.439209 165.127502 1785.262451 166.089981 2186.362305 166.104813 1589.689331 169.101379 2278.564697 171.116531 3791.344971 173.131805 15230.082031 175.11174 7932.66748 175.148392 8889.291016 177.112152 7680.460449 177.126877 3129.236572 177.163513 1991.871948 181.100143 1859.392212 183.116028 6191.344238 185.09761 1707.966309 185.132477 36412.707031 187.111313 3474.510986 187.147873 17111.324219 189.127258 2831.120117 189.163437 10568.539062 195.118713 2451.039307 197.132706 3443.953857 198.112411 2383.643799 199.148438 21101.085938 201.126999 2472.91626 201.163651 19887.294922 203.143005 65188.300781 203.178619 3509.16748 204.147095 3809.609375 209.132507 47030.761719 210.135742 3022.630127 211.147461 13573.966797 213.163727 21368.591797 215.179428 9222.959961 221.153458 7653.833008 223.147629 9949.696289 225.125687 15699.418945 225.163315 11571.045898 225.183594 4490.937988 227.143234 37992.484375 227.179321 16446.296875 227.200317 4551.956543 229.158875 3412.891113 232.727554 1985.657227 237.163818 3732.724365 241.157059 3351.009766 241.19574 11456.290039 243.175171 3454.531006 249.163696 1631.142456 251.180115 2893.905518 253.194809 6716.840332 254.199982 2020.137451 255.174332 2286.599854 255.20993 11057.47168 263.16214 15982.060547 277.19516 2150.797607 283.241455 3075.393066 285.145142 28193.740234 286.150177 2707.506836 293.226196 6429.485352 295.207397 2405.142334 295.24176 8271.167969 297.606049 1883.550781 303.155396 2305.218994 319.241669 53918.523438 320.244904 6216.163086 323.184784 9383.503906 337.252167 116927.546875 338.254639 11106.579102 345.167328 59439.476562 345.199127 2805.043701 345.239349 3637.019775 346.171875 2416.876709 351.304108 15563.49707 355.265564 2441.567627 369.315704 2141.652344 383.207367 2332.234619 383.27478 2334.398438 401.288513 7291.411621 405.187683 83953.539062 405.266998 2650.897949 406.193054 10206.28418 412.284637 247645.1875 413.287476 30467.830078 430.295074 25466.582031 431.298279 1857.306274 447.347626 10259.595703 448.30423 3676.527832 455.29837 2191.895996 465.208405 118540.59375 466.209351 15163.84082 472.310852 22431.96875 473.307983 8147.746582 490.330963 22780.751953 491.315582 2481.508301 508.345123 16769.220703 523.534729 1669.904175 524.290466 3228.00708 525.230164 155970.453125 525.296021 28510.146484 526.230591 22655.685547 526.294922 5131.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013579185 PEPMASS=526.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 117.0207; sirius atomic difference: 8H, 1N, 4O, 1P; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579185 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579185 SCANS=164 55.018475 2220.99292 55.054611 29062.375 55.056702 1915.212036 57.070179 5026.498047 62.969807 2092.158447 67.054558 41745.972656 67.807556 2096.468018 69.07019 22280.619141 76.039177 2582.76416 79.054306 44171.089844 81.07 123019.28125 82.073517 3005.682617 83.049431 2583.901367 83.085663 39508.980469 84.080948 3342.82959 85.028297 2666.48999 85.06488 55455.117188 91.054214 38304.550781 93.069908 83528.914062 94.073273 3390.838135 95.049156 2697.217041 95.079437 5055.571289 95.085464 115460.234375 97.064796 9211.269531 97.10112 42108.867188 99.080276 10001.806641 100.770477 2751.167969 105.069839 118984.804688 107.085548 156801.671875 108.088478 4013.485596 109.064613 3405.637939 109.101166 80317.625 110.104492 2735.909424 111.080345 12187.947266 111.116875 5316.020508 117.069901 25586.150391 119.085503 150856.046875 120.088509 3034.838867 121.064659 3762.075439 121.101067 86898.273438 121.109169 4294.138672 122.104431 2901.18042 123.080597 25089.916016 123.116753 50494.207031 125.096092 23375.71875 129.069748 19059.009766 131.085434 103603.632812 132.089142 4116.04541 132.101456 2612.695312 133.101151 128037.039062 135.080322 19801.421875 135.11676 71852.664062 136.039307 187686.296875 136.120224 4112.268555 137.04216 3641.386719 137.09584 14964.741211 141.01799 14914.982422 141.069397 2455.391113 143.085434 75242.679688 145.101135 179435.859375 146.104019 4096.60791 147.116806 117642.789062 148.119797 4531.159668 149.096268 35169.71875 149.13237 36362.878906 151.111435 10041.813477 152.034302 36969.234375 154.049866 160003.859375 155.052231 3779.124023 155.085632 26202.777344 156.700607 2273.459473 157.101181 165112.9375 158.104187 5101.736816 159.116852 278016.0625 160.12027 13215.545898 161.095627 9161.112305 161.132477 89822.03125 162.055176 2335.668701 163.111923 25354.554688 163.148087 6001.271484 165.127716 6110.574219 166.049927 4630.333008 167.08548 4878.143066 169.101257 49971.421875 170.106064 3965.767822 171.116867 123218.25 172.120377 9071.489258 173.095947 12304.754883 173.132431 72452.890625 174.054886 14406.5625 175.111618 46173.332031 175.1483 48853.574219 175.586563 2575.881592 177.127686 33513.6875 177.162888 3566.27832 179.086426 4564.256348 180.028931 36432.160156 181.101242 15120.15332 183.116837 112027.179688 185.096283 86282.15625 185.132385 204925.765625 186.136032 13921.329102 187.112167 29267.470703 187.13237 4716.113281 187.148163 69250.984375 188.151321 3859.429688 189.12738 26826.150391 189.164398 29702.171875 190.049591 11223.957031 191.1073 18959.269531 191.143021 14074.509766 192.065491 131358.5625 193.068161 5960.141113 195.116608 27089.65625 196.121887 4414.519531 197.132401 73430.625 198.136124 4264.285645 199.111694 13886.398438 199.148056 299440.4375 200.151566 18620.134766 201.127899 10566.154297 201.163574 57733.035156 203.14299 22852.388672 203.179016 5096.790527 204.065765 3248.045166 205.122528 14799.514648 207.116562 5305.194336 208.060165 42647.652344 209.132523 399669.59375 210.135803 35065.21875 211.148148 121739.398438 212.15213 10451.259766 213.127731 13279.77832 213.163712 281311.15625 214.167007 25283.123047 215.143234 14503.564453 215.17952 48798.515625 217.1586 11877.324219 218.081284 240195.609375 219.084244 15536.31543 220.097137 10322.930664 221.132751 3682.275391 222.075821 11629.990234 223.147995 87163.648438 225.163773 118254.328125 226.167404 10197.623047 227.143326 354919.8125 227.178665 185509.140625 228.147034 32989.632812 228.18251 18143.605469 229.158859 62285.011719 229.194733 2741.604736 230.16243 5572.259277 231.173981 20848.580078 232.096664 13865.665039 235.147446 16446.011719 236.09169 560000.9375 237.095154 36143.28125 237.163803 70897.929688 238.166885 4392.930176 239.179352 48352.964844 240.184235 3381.12207 241.158691 55250.261719 241.195175 94098.109375 242.160172 3405.958008 242.198822 11901.478516 243.174286 52433.207031 244.094177 5644.55957 244.177048 3960.431885 245.153793 5555.984375 245.189941 4701.306641 246.112488 3984.594238 249.16394 20266.421875 250.106827 34996.902344 250.170074 3659.575195 251.179321 24237.695312 253.1577 4523.62207 253.194946 34983.5 254.200378 2786.541992 255.174057 42972.367188 255.209824 11909.400391 256.177521 2877.578857 258.112244 11078.178711 260.127655 3190.42041 262.106995 36222.195312 263.179108 36505.609375 264.122986 15247.191406 264.183777 3466.98291 265.194122 20458.025391 267.174072 13753.572266 267.211151 3839.261719 269.189789 11833.420898 272.127655 2737.888184 276.122345 61972.734375 277.194916 30725.298828 278.138062 12009.501953 279.209351 11320.585938 281.189606 21338.761719 281.225769 11612.229492 283.206757 5742.958496 283.240631 4259.509766 287.200378 28138.130859 288.123352 13461.44043 290.138947 43552.480469 291.209717 9350.6875 293.192566 3430.060303 293.225769 104425.265625 294.228699 10986.347656 295.205231 53076.011719 295.241211 126385.125 296.211487 3582.953857 296.244812 12854.529297 302.138458 16310.904297 304.153625 13094.259766 304.220276 2854.760254 309.220123 16575.210938 309.256775 40155.308594 310.259003 3610.764404 311.234741 3839.580566 316.153595 5671.564453 319.24176 514930.3125 320.245422 66014.804688 328.154266 16137.602539 330.170013 4998.099609 337.252228 900016.8125 338.255615 114377.125 342.170929 4965.673828 355.262787 25235.808594 356.187042 3465.789062 362.174927 5146.298828 368.18512 5600.981934 379.300873 4416.378418 380.186127 25943.892578 380.305634 4033.735596 381.190063 5187.812012 382.20105 13748.732422 394.200592 9593.358398 396.218994 19694.232422 424.253052 3168.047607 447.345612 22531.191406 448.244324 4098.077637 448.34906 10102.006836 454.330353 13706.432617 455.33374 16408.365234 463.231384 15519.661133 464.239838 2742.856934 472.28421 22588.802734 472.341339 3758.905273 473.34552 3395.168945 490.295135 683695.125 491.298065 115872.820312 508.304077 53473.515625 509.306458 5564.052734 526.321533 3152.413818 END IONS BEGIN IONS TITLE=CCMSLIB00013579186 PEPMASS=526.357 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579186 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579186 SCANS=165 70.065727 1742.555298 70.669655 1238.776978 79.054466 3326.518066 81.070251 5362.285645 83.085678 2119.179443 84.081009 1903.464722 91.054497 3114.146973 93.070045 3843.282471 95.080444 1583.020508 95.085602 9017.915039 97.196533 1379.373657 105.069946 7670.189453 107.085838 5853.216797 109.101532 3907.848877 117.069695 2344.13916 119.085793 5782.956055 121.101357 4783.849121 123.117409 1960.84021 126.091614 2062.859131 127.087029 1361.124023 131.086151 5577.911621 133.101486 6530.87207 135.117203 5908.056641 136.039627 4448.292969 143.086456 3537.8479 145.101746 9660.630859 147.116989 6047.978516 157.101898 5283.631348 159.117371 11957.405273 161.133087 5868.934082 169.101913 3443.257568 171.117249 4133.137207 173.133316 4361.930664 183.117554 4283.029785 185.132935 6645.332031 187.148773 3817.75415 197.132965 2249.199463 199.148605 5798.094727 201.166092 1762.963989 208.252945 1658.514526 209.133469 6837.470215 211.148514 4605.755859 213.164261 6378.839355 215.180634 2164.760742 216.510315 1474.514771 218.081619 2746.51001 225.165573 3397.200684 227.14505 2980.008057 227.179871 4902.363281 236.092743 6817.827148 239.180191 3003.067627 241.196701 2637.227783 251.181702 1877.792358 253.196884 2598.440674 255.211075 2536.964111 281.226257 2189.876709 319.242279 5558.426758 337.254333 9966.202148 355.262787 1854.496094 455.298889 8243.916992 461.216492 1765.435913 471.799927 1825.408813 473.308685 14738.526367 490.296844 6110.172363 508.348175 2500.014893 526.234802 2392.063721 526.358704 48958.019531 554.426453 1813.277588 END IONS BEGIN IONS TITLE=CCMSLIB00013579187 PEPMASS=527.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 134.0208; sirius atomic difference: 2H, 6N, 3O; buddy atomic difference: 4C, 6H, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579187 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579187 SCANS=166 76.008781 1584.484741 79.054764 2503.316406 81.070312 7648.725098 83.086029 3033.82666 84.081223 3577.798584 85.065369 1450.176758 86.097298 1465.624634 91.054932 2919.470215 93.070564 5911.164062 95.085632 8500.759766 97.774437 1404.947876 105.070541 4862.179199 107.085449 8364.915039 108.089363 1927.592407 108.280106 1724.859131 109.101852 5176.202637 119.086136 6683.193848 121.101402 7849.61084 122.105438 2368.76123 125.097 2186.91748 129.102859 2017.865967 131.086258 5349.045898 133.10144 7599.011719 133.778046 1936.074951 134.105072 2947.205811 135.117691 5692.746094 136.039627 16092.97168 137.042969 3787.35498 143.086533 3337.38208 145.10199 5220.750977 147.117584 5519.981934 149.133209 3764.405029 151.113388 1851.085815 153.043152 1848.367065 154.0504 7689.078125 155.053528 2857.979004 157.101593 2205.807129 159.117874 6382.880371 161.133087 2116.427979 165.091568 4746.588867 171.117447 2594.203369 172.121704 2078.126953 173.133484 2573.47998 179.14325 1516.4104 183.117783 3656.942139 185.134262 3263.400635 186.136063 2344.063721 187.148605 3232.830811 188.152359 1552.891235 195.052963 2186.05957 195.582916 1606.330078 199.149185 2432.38623 200.152267 1871.135376 208.062195 2200.002686 209.133545 2910.111084 211.148895 3896.045166 212.153687 2103.471436 213.16394 4673.144531 214.16835 4079.376465 215.181061 3840.931152 217.159073 1615.643921 218.082413 3057.387207 219.086166 2090.327393 223.148987 2464.420654 224.153183 1974.827393 225.165543 2971.351074 227.180466 3307.037354 228.184891 2370.484619 236.092346 7347.747559 237.16658 2183.326172 239.17926 2299.617188 240.18335 1526.231689 241.197601 1771.088257 243.175323 2049.510498 245.190842 2186.731201 255.211472 2144.741455 256.977081 1477.373535 257.189911 1928.296997 286.227783 2223.643555 296.210266 2004.581055 296.243134 1556.147827 319.2435 3210.757812 320.246185 6558.516602 321.259674 2459.465576 337.254425 7055.799805 338.256927 22924.171875 339.269928 7184.76709 355.265015 4875.202148 356.268372 12298.749023 366.603699 1767.036743 467.260925 1960.570435 491.297943 19935.373047 492.312012 23366.748047 509.309479 27422.445312 527.341309 10790.883789 END IONS BEGIN IONS TITLE=CCMSLIB00013579188 PEPMASS=528.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 119.0031; sirius atomic difference: 3C, 5H, 1N, 2O, 1S; buddy atomic difference: 7C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579188 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579188 SCANS=167 53.608555 1390.285278 55.054733 1968.941406 56.04998 2749.03125 58.065544 3253.258545 60.186481 1155.508423 60.812328 1174.408081 77.266533 1473.504028 78.107147 1595.728394 79.054306 3502.857666 81.070122 5092.289062 84.081017 1401.287354 85.064903 4371.788574 86.096733 1610.74939 88.971352 1374.966797 91.054016 2564.65332 93.069756 2595.873535 95.085655 5086.115234 105.069969 4094.310303 107.085762 7713.540527 109.101158 3542.623779 119.08567 4809.849609 121.100983 2919.847412 123.117462 2190.535645 131.085587 4473.025879 133.101105 4422.802734 133.644577 1422.605713 135.116882 4403.768555 138.011322 1760.342896 138.021973 32192.283203 143.08577 1989.021973 145.101166 7243.004395 146.367264 1356.775879 147.116562 5722.318359 156.032486 154768.4375 157.101059 5172.839355 159.091034 1636.562012 159.116577 7766.495605 161.132629 2938.48877 169.101303 3271.718994 171.116943 4037.473877 173.131973 2758.809326 175.147232 2591.732178 183.11644 3700.535156 185.096817 1750.381226 185.132324 6475.73877 189.12764 1835.285156 192.032227 2298.389648 197.13266 3598.461426 199.148209 13933.68457 201.163467 4153.479492 203.141998 2323.729248 209.132507 38035.066406 211.14801 7640.512695 213.164139 13814.787109 215.143066 1754.485229 215.179199 2095.557617 223.147751 4935.002441 225.16394 6192.078613 227.143112 30222.296875 227.178116 9901.21875 229.159332 2695.272705 237.163773 4720.400879 238.074554 12478.602539 239.179993 2078.151367 241.158813 4673.244141 241.195541 6496.652832 243.174118 1935.491821 255.173965 3553.562988 263.180023 3054.436768 277.194092 1812.500488 278.105774 2152.452637 293.226196 2631.682617 295.205872 3916.080566 295.240997 3525.900391 309.256958 3744.046143 319.242096 40488.773438 324.374329 1757.787109 328.677979 1576.060913 330.137482 2148.99707 337.252563 74978.273438 342.614349 1603.142334 355.263092 2383.42749 457.988068 1497.454346 474.266846 2813.746826 492.277527 46243.371094 510.28714 3097.904785 511.946655 1660.688599 END IONS BEGIN IONS TITLE=CCMSLIB00013579189 PEPMASS=523.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 114.0435; sirius atomic difference: 2H, 8N; buddy atomic difference: 4C, 6H, 2N, 2O; spectral library match to CCMSLIB00006582250, Asn-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579189 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579189 SCANS=168 50.19561 5159.236328 50.910862 2037.602417 55.05484 18713.335938 55.118523 2124.917236 57.070477 2517.935791 58.041775 6536.660645 59.049622 5473.250977 59.659714 2198.906738 60.554722 2149.289795 67.015831 2817.622559 67.054626 23061.873047 69.033989 4376.628906 69.070259 13943.329102 70.029076 66517.757812 71.049469 13124.923828 73.028664 56635.683594 73.065086 15949.523438 74.023926 25609.566406 75.601601 2725.232178 79.05442 33024.835938 80.054459 23456.394531 81.065758 4678.26416 81.070137 82104.28125 81.074593 5625.811035 82.073387 2577.663574 83.085617 16586.558594 85.064949 43243.769531 87.044319 67496.796875 87.055397 385287.71875 88.039421 137384.78125 88.047455 3935.259766 89.059776 218227.015625 90.055138 2721.056885 90.063187 5679.555176 91.054283 15599.169922 93.069977 39575.671875 94.040924 2793.419922 94.073112 2824.18042 95.049255 3124.073486 95.085571 67696.960938 97.064789 4869.660645 97.101234 12658.045898 99.08062 10759.458984 102.067764 27119.886719 103.039055 15980.71582 105.070061 46185.644531 107.085495 95978.421875 108.271141 2623.29834 109.065186 3178.246338 109.101288 52576.511719 111.072784 4146.553711 111.080193 13604.915039 114.06749 11788.53125 115.075172 5607.171875 116.034164 33994.882812 117.069687 14587.263672 119.085487 56602.035156 121.065514 4123.38623 121.101234 63032.347656 123.080383 44431.417969 123.116859 27035.519531 124.080833 12482.540039 125.096062 58935.988281 129.069916 4477.539062 131.070175 4737.648926 131.085617 49822.960938 133.060822 1540680.25 133.085617 110706.5625 133.100708 52365.34375 134.064713 25279.941406 135.080658 4649.502441 135.116806 43025.046875 137.059845 5691.586426 137.096359 10717.316406 137.132355 3255.599609 141.090912 2841.262207 142.049988 5159.23877 143.085571 34911.589844 144.076569 10768.87207 145.101257 57336.046875 147.117004 53826.007812 148.003937 13199.75 149.096268 12719.439453 149.132172 19111.849609 149.999405 3998.829346 151.038925 4584.122559 151.111954 14281.891602 153.127594 3363.416992 154.049713 23260.025391 155.085739 14138.291992 155.098434 5323.519043 157.101349 55152.734375 158.105957 3143.696533 159.103806 5053.702148 159.116821 95694.171875 160.120087 4440.279785 161.096024 4031.614014 161.132721 49127.917969 163.112152 12877.801758 163.148315 6180.361328 164.104263 3587.88208 165.090164 3495.411377 165.127655 13614.84668 166.087296 11884.414062 169.101532 33303.257812 170.0448 15083.397461 170.08139 3233.677979 171.076248 4515.588379 171.116989 53102.144531 172.060562 118624.671875 173.132965 33656.304688 175.097717 3536.105469 175.111481 20309.333984 175.148056 20876.644531 177.112183 28418.976562 177.127701 11244.201172 181.101212 16036.783203 183.117126 30409.503906 185.0961 4035.252686 185.132538 60245.125 187.072342 4730.29248 187.111511 18860.279297 187.148209 41278.78125 188.150665 3387.272949 189.127579 17589.931641 189.163818 14368.394531 191.142975 3138.701416 195.116547 18785.554688 196.060806 3782.008057 196.096191 2855.035645 197.132324 38715.578125 198.076431 28804.478516 199.129303 3645.713379 199.148224 107765.765625 200.151108 4415.630371 201.127411 5106.461426 201.163925 34959.921875 203.143173 16177.980469 205.159149 3802.713135 207.117004 5762.000488 209.132614 244223.609375 210.117874 2868.446533 210.136429 17116.556641 211.148148 75865.75 212.153809 3507.773926 213.127563 13348.588867 213.163895 139992.953125 214.167511 6232.957031 215.102707 49562.4375 215.143875 14541.450195 215.179611 25348.082031 217.15863 13141.485352 221.136551 5447.430176 222.137421 3006.606934 223.148483 88765.9375 224.090836 3003.391357 225.164246 75960.703125 226.165054 3832.568848 227.14357 197476.71875 227.178818 91644.164062 228.146835 14223.896484 229.158981 73917.671875 230.161819 5158.733398 231.174561 15032.985352 232.178497 2875.377686 235.148712 11164.946289 237.124527 3678.759521 237.163742 66022.171875 238.10788 3776.529785 238.16716 3153.019775 239.179489 31621.447266 239.872864 3045.199219 241.158432 43817.414062 241.19487 35157.722656 243.174469 41759.015625 245.154694 3228.974609 245.189087 5423.822266 249.115097 3707.720703 249.16333 22667.929688 251.17926 17487.914062 253.15892 2916.663818 253.195587 17061.408203 255.133896 4871.568359 255.174377 89915.984375 256.176727 10351.629883 263.178619 42994.84375 265.166351 3120.86499 265.194305 13261.785156 267.173706 10490.660156 267.208374 4878.270508 269.189362 16747.580078 277.194366 33453.207031 279.209747 11531.821289 281.190857 31250.240234 281.220459 4059.003662 283.205902 12953.366211 291.210175 12276.607422 293.2258 65888.976562 294.230865 4634.216797 295.20517 139641.3125 295.241394 49997.589844 296.210022 9460.920898 309.22113 16580.980469 309.257355 46310.617188 311.234192 3982.822998 314.174622 14140.428711 319.242004 474144.0625 320.246094 47226.765625 335.236176 5322.572266 337.252472 1150577.5 338.255615 110722.257812 342.170502 11094.490234 344.187225 3082.882324 355.262817 58601.890625 356.265198 3413.551514 361.211395 3501.204834 393.207092 2776.186768 396.217529 3236.437256 406.275848 11269.083008 410.230652 10413.938477 415.257751 3208.912354 424.286804 19781.691406 425.270264 13786.478516 439.622955 2772.013916 443.282257 3351.328857 447.347687 17015.660156 451.295746 27427.113281 452.279785 255586.953125 453.28241 30948.722656 454.445465 2789.76416 456.532532 3076.436035 469.306305 693398.6875 470.309326 86734.132812 487.316772 175775.671875 487.387878 5773.016113 488.315826 23775.507812 504.292236 3645.35498 505.326843 36868.8125 506.33429 5091.443848 522.301636 15823.793945 522.803223 11292.095703 522.959167 10855.271484 523.233398 4402.504883 523.33728 15849.057617 END IONS BEGIN IONS TITLE=CCMSLIB00013579190 PEPMASS=530.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 121.0194; sirius atomic difference: 6C, 3H, 1N, 2O; buddy atomic difference: 7C, -1H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579190 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579190 SCANS=169 78.123749 2062.466797 79.054375 7393.375977 81.069923 15139.649414 83.049309 2981.016113 83.085724 3726.541504 83.221725 2130.990479 85.064926 9490.693359 91.054054 7269.519531 93.070023 10213.665039 95.085495 18169.921875 96.995308 3161.939453 99.007713 2285.567139 105.069862 21558.134766 107.085579 25233.617188 109.064659 5340.419434 109.100983 14795.770508 110.796974 2204.597168 111.04435 2949.582031 111.080338 2854.332031 113.059662 2454.803711 117.069962 5387.398926 121.064697 3236.483154 121.101212 15375.390625 122.026817 10901.499023 123.043251 2834.710693 123.08036 8040.59668 123.116798 8726.494141 125.095879 6140.752441 131.085876 16828.472656 133.101074 22918.292969 135.080399 7142.995117 135.116669 11114.117188 137.09642 4468.124512 140.037552 1119762.125 143.085754 13247.415039 145.101059 24550.822266 147.116745 24200.632812 147.413177 2415.057617 149.095901 6086.631348 149.13295 5703.212402 151.112534 2535.479492 153.054077 2872.222656 155.071365 2608.600342 155.085815 4830.074219 157.101166 28435.759766 159.116928 36829.851562 161.096909 2597.79248 161.132446 16475.265625 163.07547 2377.751709 163.111832 4328.762207 165.091507 2899.466064 167.069962 4824.46875 167.085342 2739.616943 169.08786 2912.918945 169.101624 8184.818848 171.116501 22529.636719 173.096909 3070.498535 173.132523 13238.118164 175.11203 10178.796875 175.148026 9307.743164 177.126587 3430.200195 178.053238 3329.765381 179.070496 3965.895508 181.085648 2574.344971 181.100266 2991.136475 183.064499 3322.782715 183.102554 2802.249023 183.117035 10734.533203 185.096237 8119.00293 185.132553 27703.181641 187.111862 8298.990234 187.147919 13422.009766 189.091385 3081.675293 189.127213 3591.279785 189.163925 6550.925781 191.071335 4993.676758 191.109421 3089.362549 191.143021 2671.81665 194.047745 7394.445801 195.116959 4474.503906 197.131836 12125.291016 199.148041 50653.367188 201.091064 3849.001953 201.163467 13151.461914 203.142868 3853.056396 203.177322 2811.277588 207.101486 3282.60083 208.064178 5842.547363 209.132553 91417.125 211.147934 23464.841797 213.129593 3830.4646 213.163742 62290.191406 215.143143 7826.900391 215.179459 12648.178711 221.116425 4012.901123 222.07959 170632.296875 223.148727 17881.441406 225.163757 24493.845703 227.108719 3934.178955 227.143417 82054.664062 227.17897 55922.039062 229.159073 15812.682617 231.101089 2804.365234 231.174362 5937.949707 235.096191 2976.986328 235.148163 2861.184814 236.095428 7899.09082 237.164322 17826.609375 239.179291 11579.581055 241.160049 14377.97168 241.195557 30304.023438 243.103867 4106.210938 243.173965 9803.195312 245.189514 3403.04834 248.094254 7540.055664 249.163818 6124.269531 250.11142 4214.80127 251.179825 6539.874023 253.194366 3976.561035 255.17453 17218.412109 257.11673 4397.71582 259.132019 3460.557861 262.110565 13351.527344 263.178894 6184.437988 265.194397 2719.90332 267.175873 3270.820801 267.210968 3354.520752 269.188965 2836.88623 274.110413 7861.134766 276.126007 6662.394531 277.195465 7546.708984 279.210022 5513.178711 281.190704 5245.163574 283.098022 2672.219238 283.205627 2682.645996 283.240723 5288.286133 288.126282 7966.76123 290.142975 3071.980225 293.226196 9473.167969 295.205627 23359.234375 295.242249 28453.179688 297.111969 3933.518066 302.142456 3696.9646 305.10379 2595.788574 309.25766 24338.935547 311.093628 3139.97168 314.14151 3241.979248 319.242157 142770.03125 328.15976 4348.325684 329.136505 3305.151855 333.133209 2909.901611 337.252533 375122.5 342.173157 4925.888184 343.155304 4077.697021 355.264069 12478.964844 356.186401 2819.961426 357.130737 4981.625488 357.171631 5572.728027 361.169189 3424.042969 366.173828 8991.695312 368.189087 5679.036133 375.142334 4824.21582 380.188354 5253.274414 382.202667 5961.392578 385.123688 4715.131348 385.166443 4756.853516 403.133331 3889.21582 403.177612 3929.758301 417.147705 4227.637207 431.132721 4008.277344 435.163818 3408.739014 447.345459 3476.923584 463.153137 4959.954102 476.282867 713017.0 481.163269 3673.7771 494.224976 3716.679443 494.293671 48878.0625 495.221558 5121.027832 512.303162 5521.119141 END IONS BEGIN IONS TITLE=CCMSLIB00013579191 PEPMASS=532.295 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 122.9962; sirius atomic difference: 2C, 5H, 1N, 3O, 1S; buddy atomic difference: 11C, -3H, 3N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579191 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579191 SCANS=170 53.885921 1024.587158 56.050049 1381.862793 58.186077 1145.302734 58.710438 1065.888794 60.201752 1220.598145 62.060871 1594.974854 67.055038 3136.282471 69.070526 2388.325439 70.06604 30189.857422 71.049858 1648.060181 71.069221 1439.908936 71.491936 1384.457764 72.081711 11589.441406 79.055046 2690.358398 81.07 15747.143555 83.086433 6989.830566 84.045105 2937.604492 84.081535 2661.548584 85.06559 8334.615234 86.096512 37925.28125 87.10067 1289.80957 89.060364 1495.492188 90.055138 1334.381836 91.054871 3033.393555 91.857414 1378.574829 93.07074 9872.682617 95.049904 1953.487671 95.08651 20622.724609 97.065559 2230.63501 99.0812 1846.928345 102.055412 2086.923584 104.053841 2301.209961 105.069954 13326.274414 107.05027 2095.668213 107.085541 19344.15625 108.012627 6543.953613 109.065788 2955.231445 109.101326 14915.625 110.07196 2828.10791 111.081795 7476.808594 113.09803 1286.265015 115.900032 1353.030029 116.071686 2948.157227 117.070923 1793.608276 119.085632 10932.388672 120.067223 1475.037354 120.08094 15213.746094 121.065727 2980.570801 121.101234 14553.991211 123.081932 9092.383789 123.118683 7433.629883 124.044098 1817.910889 124.076904 2849.1521 125.097527 2266.912109 126.01342 11004.476562 126.022079 180807.546875 127.026749 1627.213135 128.018997 1514.466431 128.072006 5617.032715 131.085739 10502.960938 132.103943 2728.948486 133.101593 15863.831055 134.105713 1949.801025 135.082153 2775.962891 135.117264 12506.380859 136.077606 5872.144531 136.121552 1416.203247 137.097488 2790.984131 139.077377 7026.189453 142.028381 16942.275391 143.085907 11410.225586 143.119446 1766.289062 145.090332 2919.443115 145.103058 25814.691406 147.08078 1662.422729 147.11705 24396.953125 149.097488 2199.554443 149.134476 7345.6875 151.077545 1775.398926 151.113358 2860.113037 155.087021 1934.889404 157.101257 14732.611328 158.106659 1821.053955 159.081131 2173.893555 159.093292 5690.320801 159.118988 30432.837891 161.097656 2894.379395 161.120514 2833.133545 161.132355 19002.714844 162.137009 1761.110229 163.113647 2473.050781 165.092972 2572.549072 166.088089 2836.982666 169.103546 6773.399414 169.135544 2405.422363 171.116913 16858.3125 172.120682 1410.489868 173.098099 1497.760498 173.132446 16770.628906 174.138351 1684.004883 175.113953 5882.173828 175.150375 7098.336914 177.128922 1865.488525 180.101959 20698.494141 182.083176 1577.218506 183.119843 14822.467773 185.097748 3366.739014 185.13266 21309.050781 186.138474 2306.441406 187.112701 2075.508789 187.148499 10188.683594 189.128387 2236.975098 189.166214 2822.287598 191.145752 2206.149902 195.119141 2686.814697 196.030701 34455.128906 197.032211 2417.924805 197.132004 12765.37207 198.138443 1715.397705 199.115143 1318.103271 199.148254 21350.378906 200.154388 2351.060059 201.128525 1967.195679 201.167236 8159.955078 203.144775 3261.346924 205.100601 2395.188965 205.124435 1551.522583 207.119156 2226.180908 208.067307 33846.492188 209.132767 30290.501953 210.044968 3083.426025 210.120483 1537.592163 210.139069 2244.336914 211.118103 1351.446045 211.148346 17910.863281 213.130051 2837.229004 213.163757 19299.160156 214.169403 1810.231079 215.145615 6751.334961 215.182068 3222.39502 217.160629 2072.886475 223.151749 8817.46875 224.062256 7671.132324 225.130829 8216.525391 225.163925 17163.753906 227.143143 35742.398438 227.18309 26235.539062 228.149628 5283.81543 228.186279 2096.774658 229.156128 12086.564453 231.08017 16595.212891 231.176727 2805.871826 231.639175 1499.807739 235.148972 10480.90332 236.154831 1830.874756 237.168121 6058.735352 239.183578 6231.394043 241.16275 8579.727539 241.197556 5013.302246 243.141113 1797.699829 243.17627 2229.304932 245.192047 2012.56897 246.080688 1904.589844 248.097015 4921.737305 249.164948 2813.624512 251.183258 6119.125977 253.164566 11621.179688 253.194672 87719.796875 254.163544 2988.760254 254.198364 20162.462891 255.174332 2595.257568 255.184601 5538.517578 255.210358 97027.117188 256.213654 23976.330078 260.098328 1961.542236 261.165894 6460.085449 263.178253 2300.855713 264.091827 4553.676758 265.160797 1482.95813 267.17749 2498.281982 269.19339 1878.190674 271.205078 36353.941406 272.213593 9469.901367 273.220673 10783.858398 274.228729 2632.915771 276.093201 1825.372559 283.241638 18308.556641 284.246918 2783.700928 291.213684 2245.012207 293.19574 3741.107178 293.225342 23499.873047 294.200287 2323.651855 294.232117 4511.341309 295.208527 1700.820679 295.238922 1747.167847 300.1297 1860.482788 301.157471 2121.125 301.256409 8404.1875 303.142059 1587.007812 303.175201 5816.460449 307.246307 5787.11377 308.250305 1641.76416 309.259705 1554.434082 311.241241 6317.439453 317.226257 14904.083008 318.234192 1879.052368 319.241882 26727.257812 320.248322 5398.500977 335.236542 51448.121094 336.240356 21349.292969 337.214325 2765.222168 337.251862 59507.53125 338.256775 10411.601562 352.162628 3348.814697 353.248077 13251.363281 354.177917 1869.071167 354.2565 3013.440674 355.267029 7020.850098 399.295502 1667.509033 407.247498 2167.988525 417.308075 9300.490234 447.354645 8029.51123 448.35379 1907.937012 460.251495 43552.953125 461.254883 9471.482422 462.266998 98689.890625 463.270325 21025.378906 471.416962 1507.591797 478.262299 29918.193359 479.267883 16424.957031 480.278473 46216.554688 481.279388 10155.725586 496.27298 10981.501953 497.286469 5144.241211 498.286499 9578.188477 514.294434 6606.141113 531.332825 2002.445435 532.329346 3031.539551 533.320618 7108.517578 END IONS BEGIN IONS TITLE=CCMSLIB00013579192 PEPMASS=532.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579192 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579192 SCANS=171 50.381729 622.846252 51.994698 642.724243 55.947037 747.20105 57.070515 826.826904 62.030079 637.036438 67.054756 1916.814819 69.070404 1997.393066 69.625565 677.62262 71.234177 668.476196 76.454247 753.286194 79.054787 655.507751 81.070015 5496.625977 82.073441 785.954529 83.085953 1451.762207 85.064835 1002.952881 87.04435 989.290771 87.544495 789.766174 89.059891 1901.842285 89.845917 741.980408 93.070099 3417.139404 95.085815 6487.418945 97.065102 821.230042 97.101387 945.397461 99.044144 872.617493 99.08062 1416.493652 103.039345 935.664185 105.07 1613.077637 105.259758 822.251953 107.085999 4359.995605 109.10173 16539.638672 110.104668 1105.659058 111.117043 939.1745 116.322105 883.908936 119.086029 4256.160645 121.101349 3712.826904 123.117065 3613.499023 126.022125 6984.435547 127.112053 11107.895508 131.085892 1028.664673 133.086548 934.384399 133.101837 4183.911133 135.081238 1142.020386 135.116974 4038.044434 137.059555 873.317383 141.054779 5076.577637 142.058731 1073.201416 145.101959 3102.091309 147.117157 3417.194092 149.095932 893.269592 149.133057 3332.809082 152.279312 826.323914 157.100784 1084.223877 159.116745 5787.916992 160.120789 1072.855469 161.132599 1627.628418 169.101318 1906.94751 171.11734 3460.504883 173.133057 3222.212402 185.133179 3312.844727 187.149338 1680.691162 189.164062 858.631409 196.166336 811.108582 199.148651 1519.495972 201.164429 3698.961182 203.143433 1390.961426 208.06456 1131.108643 209.133331 3232.469482 211.148666 3574.362061 213.163788 5626.088379 217.158218 1313.590698 223.148209 841.406128 224.764709 891.87677 225.16478 1756.354004 227.143845 1499.716675 227.181198 1561.648071 229.159027 4113.402832 233.400772 868.417053 237.164413 1778.528931 239.17955 1393.932983 241.195602 1207.256958 243.174332 4925.773438 251.179016 3926.540283 252.184525 925.700623 253.194168 4402.043457 255.210678 7570.855469 269.190491 1810.650635 269.226105 944.185059 271.206299 1859.27478 281.227936 2952.356689 314.842346 905.517639 319.243622 4400.32373 337.252167 5525.174805 363.306396 11501.378906 364.309448 3122.866699 365.320648 4699.219727 381.315674 22436.535156 382.319641 8467.258789 383.329102 4395.132812 384.817688 1146.499023 399.324921 32290.361328 400.329315 9291.412109 401.341766 1521.130615 417.33551 4287.1875 445.224701 1097.742065 452.375916 1081.659912 453.3815 1071.841675 462.268799 11247.801758 463.236298 4137.02832 480.274872 1810.734375 481.249756 1339.796265 511.863892 883.951538 515.491455 933.686218 532.334412 3256.470215 532.369385 1554.185791 533.349426 12028.324219 533.38446 6585.753906 548.015503 843.634888 END IONS BEGIN IONS TITLE=CCMSLIB00013579193 PEPMASS=533.216 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579193 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579193 SCANS=172 52.56525 981.273926 54.445179 964.413391 68.420372 1172.565918 69.070145 1282.454956 72.413773 1329.659912 72.730759 1162.576904 75.517715 1081.529785 81.069977 1933.674805 82.11068 1137.733398 93.069832 1792.935181 95.085602 1921.976196 103.422523 1518.748291 105.069801 1412.120483 106.041809 1329.742188 107.085777 3334.680908 109.065178 1956.248779 109.101776 1623.68457 123.079086 1155.462524 126.022163 8824.727539 133.101135 1677.48877 142.938705 62395.925781 143.202286 1318.620728 145.101059 2909.358887 157.100861 1611.015625 162.11261 3065.371338 173.132935 1879.308716 176.426086 1329.242676 180.102158 3206.959717 199.147232 1263.821655 209.132919 2362.171143 213.164276 1887.924561 227.145081 1966.468506 228.181702 1482.386963 319.242004 3245.760742 337.251617 6760.400391 354.530243 1379.437378 413.265106 2681.443604 417.237732 10041.020508 462.269958 15138.324219 480.275055 2065.322998 532.364929 2463.746582 533.217102 3162.910645 533.379395 8765.581055 END IONS BEGIN IONS TITLE=CCMSLIB00013579194 PEPMASS=533.295 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579194 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579194 SCANS=173 52.603348 759.547607 54.840485 700.161316 55.018406 1590.129028 55.054794 5504.058105 57.034039 1695.208252 59.049782 989.67511 60.044975 660.540588 60.081322 18297.109375 60.082737 1288.328491 60.354885 817.02478 61.011116 1150.805176 62.396877 684.110718 63.055325 824.416443 64.875 795.527466 67.05468 8591.818359 69.03392 1768.605347 69.070274 4409.591309 70.065544 10830.326172 71.049522 1782.361328 72.081123 12577.535156 74.060432 1469.618286 79.054497 8340.464844 81.033638 1962.333984 81.070107 18221.34375 83.049332 6247.554688 83.085732 5460.526855 84.044579 4188.668457 84.080917 14583.636719 84.083031 1006.596802 85.02858 48829.765625 85.06501 5103.773926 85.084167 1360.946411 86.096603 32966.359375 87.100052 1395.929321 88.039543 1694.816895 91.054359 7403.069824 93.070068 12524.916016 94.073265 1017.134705 95.049301 6504.902344 95.060608 1093.112183 95.085701 14278.989258 96.044731 1224.866577 97.065002 6035.794434 97.101395 1680.383789 98.060356 1675.855103 99.04425 1379.347778 99.080673 3635.170898 101.071136 905.771423 102.055252 2202.399902 103.03933 1395.752441 104.052963 1458.041382 104.107132 4223.458984 105.070091 13389.890625 106.049843 1670.739746 106.073402 1289.724487 107.0494 4419.861328 107.085793 12994.443359 108.011551 1498.981934 109.065109 4929.362793 109.10144 9667.15918 110.071663 14180.482422 110.104736 957.095764 111.044212 1018.310181 111.080864 5568.97998 113.060112 1454.896729 113.070961 1008.982666 113.096474 844.933533 114.066544 3450.74707 115.086761 939.830078 116.070969 5387.714355 117.070213 4444.572754 118.086624 1222.926514 119.085938 13027.34668 120.081261 9969.99707 121.065247 6409.65918 121.101723 11353.424805 123.05571 1206.377563 123.080872 6253.430664 123.117355 1703.293335 125.000366 1135.105713 125.060287 3613.812256 125.096603 6233.877441 126.022453 76822.90625 127.076027 1947.643188 128.018112 1800.632324 128.071228 1321.882935 129.066116 899.62207 129.070404 1449.606934 129.102737 1378.487915 130.050369 1425.100098 130.065811 1123.167358 130.086716 4331.358398 131.086136 11712.798828 132.081223 924.847778 133.065216 1099.276733 133.101776 13038.461914 135.08107 8418.77832 135.11734 6816.884766 136.07634 5775.700195 137.046677 1319.856323 137.060364 5100.688477 137.096695 5647.817383 139.076157 1758.136597 139.112534 1433.640869 141.066391 1095.629272 141.091827 1512.314575 143.085892 6778.609863 144.102341 18975.841797 145.101471 12844.173828 147.081009 3819.732422 147.117599 8958.571289 149.060059 996.924377 149.09642 8574.264648 149.133057 3689.771729 151.075882 2152.762939 151.112183 5481.364746 152.07074 945.069519 153.091125 3436.912842 155.085907 1301.577515 156.076965 6551.606934 157.101486 7967.368164 157.133789 984.825928 158.105347 890.696045 159.080963 1442.087402 159.091904 3610.231689 159.11702 8004.49707 161.096359 4999.131348 161.132736 3610.823242 162.112701 5938.134766 163.075302 1074.403931 163.111801 5036.450195 165.054504 1240.443848 165.091354 3346.616455 165.127625 1073.211548 166.096725 1117.560425 167.106949 1358.540405 169.1017 5753.3125 171.117081 5036.29834 173.096558 1130.696167 173.133514 3118.301758 173.805115 923.301208 175.111969 1247.122803 175.148666 3662.471191 177.091217 1196.32605 177.127914 3798.259277 179.107117 1150.753906 179.592697 918.409668 180.10228 7580.06543 181.106369 972.564941 183.117371 3780.553467 184.073959 15080.089844 185.077316 864.26593 185.133179 4655.57959 187.112244 1634.523438 187.148911 3822.718018 189.128036 1682.150269 189.164795 846.929199 191.106445 1159.814697 191.143463 1388.199829 191.676865 876.010864 195.118118 1169.097046 199.148834 6937.931641 201.128418 1083.70874 201.164841 4952.299316 203.107025 823.020691 203.14389 1302.440186 205.122665 1480.680908 205.159348 1439.285034 206.119324 934.253479 207.113327 1071.836792 208.064896 7286.965332 209.133255 10306.042969 210.13681 1635.046265 211.148788 11591.652344 213.16481 6033.350098 223.11261 934.359314 225.163895 3535.557129 227.143494 5063.258301 227.179718 3407.480713 229.159088 9032.401367 231.17543 1156.501709 237.163849 1467.807617 241.159271 1884.539307 243.174927 1172.671509 244.109329 943.6604 246.185715 1707.393921 247.169464 17121.548828 248.172974 1418.331177 253.194519 1593.570068 255.138306 1316.572144 265.158447 1191.347412 269.190399 1305.696655 275.164551 1507.34021 277.11795 1175.544678 295.206787 1298.057373 295.241516 934.333801 319.226929 1131.904541 319.24234 8794.650391 331.190247 1562.695557 337.25296 18772.404297 338.256714 4373.920898 349.201569 1332.60083 372.183289 6078.972168 378.026642 1058.391357 386.268585 2025.882324 401.306549 1285.557617 404.282166 1240.126465 407.291199 5203.744629 408.274719 20820.199219 408.297394 825.282227 409.278015 7222.968262 447.347626 1159.611572 462.267822 40588.722656 463.270172 11848.716797 464.266571 1219.620605 470.299286 1035.518311 480.280457 10959.099609 481.282349 4337.25 488.33606 1160.319336 498.290131 1162.421143 515.313416 1134.532959 532.301086 1222.379761 533.290222 39866.929688 533.357605 4767.594238 534.28833 12005.845703 534.357849 1796.296021 535.290588 7089.894531 535.328064 3210.160645 END IONS BEGIN IONS TITLE=CCMSLIB00013579195 PEPMASS=533.31 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 124.0156; sirius atomic difference: 6C, 4H, 3O; buddy atomic difference: 6C, 4H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579195 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579195 SCANS=174 81.070328 4543.772461 85.680878 2959.659424 86.287544 2602.491455 95.086334 4287.283691 97.028633 4916.105469 105.069992 3509.395996 107.086182 6528.13916 109.101936 5177.657715 115.039261 3982.188721 115.742661 3227.364746 119.086014 3010.375244 121.101425 4108.378906 133.10022 3277.921143 135.116791 4992.246582 143.034088 112974.367188 143.085068 2813.687012 145.100937 4811.005859 147.116882 4009.848145 157.101837 3711.624512 159.117325 10112.103516 161.132385 2908.367676 173.133575 4269.561035 183.116791 3583.816895 183.913193 2919.050537 185.133789 3442.744385 199.148865 5132.622559 209.133011 7121.457031 213.165527 3818.712158 227.143265 5541.119141 227.179306 3870.374512 245.153931 12068.588867 247.169464 5316.831543 253.195358 13346.765625 259.16983 8132.245605 271.172302 2917.759033 271.206055 18814.480469 319.241333 10834.801758 335.238739 5413.794434 337.252289 9037.674805 353.248077 33547.023438 354.256317 23341.556641 355.263489 117036.078125 357.243713 3421.537109 371.258789 15318.014648 372.26947 14414.567383 373.2742 15461.28125 408.110718 12315.530273 461.269623 5588.4375 479.278748 3946.635254 497.288635 10370.521484 515.334778 4228.33252 533.34375 22818.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013579196 PEPMASS=533.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 124.03; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 11C, 4N, -4O; spectral library match to CCMSLIB00006680127, TAUROCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579196 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579196 SCANS=175 54.392334 6481.574707 55.018391 3845.432617 55.054638 30557.835938 57.070351 4930.810059 57.142395 3320.431641 60.501846 3440.773682 61.54208 3172.789307 65.864479 3863.841309 67.054642 42120.878906 67.399994 3236.903809 69.070267 19446.064453 70.363899 3254.127197 71.04953 5395.441895 79.054504 47718.488281 81.070152 136909.8125 82.073517 7554.725098 83.049423 9079.335938 83.0858 28747.501953 85.064995 168280.609375 86.068405 5749.540527 91.054382 56498.234375 92.057671 4402.211914 92.237808 3886.927734 93.070038 92067.195312 95.085686 171191.5625 96.089188 4315.314941 97.064941 9335.941406 97.101387 26876.296875 98.097534 5400.865723 98.100342 5407.79248 99.080605 6719.585449 102.916748 3645.470215 105.070168 137383.109375 106.073433 6531.993652 106.981255 3711.391357 107.085808 237150.421875 108.011612 44240.417969 108.089203 19364.921875 109.101509 146512.484375 110.104851 9446.292969 111.080803 24405.669922 111.117249 5304.140137 117.070282 52767.699219 119.085991 154843.4375 120.089272 9113.268555 121.06514 8377.239258 121.101608 142632.71875 122.105133 7904.72168 123.080902 61111.636719 123.117256 85583.304688 125.096611 36533.167969 126.022453 2728588.5 127.021729 13388.802734 127.025749 55126.773438 128.018204 64020.34375 129.070267 8135.099609 131.086105 120967.125 132.089569 15580.067383 133.10173 215150.0625 134.105087 26066.818359 135.080933 25409.722656 135.117371 190420.953125 136.120712 17237.261719 137.096649 34439.25 137.133072 5318.021973 143.086151 79782.007812 144.088959 4266.357422 145.1017 254918.390625 145.107529 8803.066406 146.104935 30364.185547 147.080994 7041.848633 147.117355 280617.40625 148.120682 24210.654297 149.096512 49159.996094 149.133026 62511.648438 151.112122 37658.035156 152.001633 3597.031982 152.115479 4901.915039 153.127945 4381.377441 155.085754 28637.490234 157.101501 175717.90625 158.104919 27902.728516 159.117096 587093.75 160.120377 64799.4375 161.096451 7539.240723 161.132736 236224.640625 162.13591 30274.716797 163.112076 29648.337891 163.148346 27195.917969 164.037857 51659.726562 165.128052 17310.001953 167.08606 4748.774414 167.661102 3582.306885 169.101547 69987.328125 170.105118 8698.46582 171.117188 147195.875 172.120529 19380.162109 173.096634 21080.75 173.133118 134472.828125 174.136627 18535.537109 175.112091 51156.546875 175.148636 91238.1875 176.115692 6684.587891 176.152023 19525.058594 177.12793 88375.75 178.131302 8143.532715 179.143768 4742.076172 180.032928 22966.96875 181.101837 17434.720703 183.117569 158605.65625 184.120926 18152.949219 185.096771 69470.289062 185.133148 225561.953125 186.136139 32369.917969 187.112305 53380.476562 187.14888 101232.015625 188.152283 17142.257812 189.128067 91067.742188 189.16449 51965.359375 190.131622 16023.68457 191.143616 47385.917969 192.147324 6083.410156 193.159637 6532.524414 194.049133 15746.919922 195.117783 41239.140625 196.120041 5245.77002 197.133408 124496.523438 198.136627 24640.060547 199.112732 23381.707031 199.149048 472570.09375 200.15242 89090.0 201.12825 19096.972656 201.164658 107577.960938 202.167908 9499.861328 203.143646 60697.679688 203.179962 8207.859375 204.147568 5195.203125 205.159058 14487.253906 206.048584 16715.224609 208.064453 658015.375 209.068497 41816.441406 209.133133 1005867.5625 210.060242 17992.304688 210.136429 173894.609375 211.148788 264159.375 212.152008 56140.214844 213.12822 15862.857422 213.164444 540408.4375 214.167816 79763.890625 215.14357 56425.582031 215.179794 74207.507812 216.183228 19648.212891 217.159271 47024.082031 217.19516 4185.026855 218.16275 6309.935059 219.175018 7719.851074 222.079651 34433.882812 223.148453 183663.046875 224.152039 30760.527344 225.164169 267629.9375 226.167572 50355.871094 227.143433 1040606.375 227.179718 311812.46875 228.14679 205433.078125 228.183517 53959.636719 229.159241 169227.671875 229.196411 5359.234863 230.162643 37537.308594 231.174591 85547.0625 232.177505 4611.60498 233.190628 5520.501465 234.079636 28902.347656 235.148666 34348.574219 236.095566 20304.273438 236.151505 5543.721191 237.164169 121539.46875 238.167633 15320.482422 239.179855 67692.945312 240.183212 9360.493164 241.159073 209588.40625 241.195358 180838.3125 242.162201 35790.589844 242.198563 24222.007812 243.174805 134707.421875 244.177826 18464.601562 245.154251 4957.364258 245.180099 4622.776855 245.19075 57850.464844 246.079102 5864.866211 248.095367 100664.585938 249.098923 17554.447266 249.163986 44366.898438 250.111115 7745.287109 250.16658 5831.040527 251.179642 37939.558594 253.158981 16230.125 253.195465 46611.722656 254.200409 6011.547852 255.174667 91154.453125 255.211456 18493.453125 256.178009 7441.42334 256.214172 4834.79541 257.190277 15189.740234 259.206238 5526.760254 260.095703 31898.669922 262.111084 53810.058594 263.179932 71448.539062 264.183197 16761.722656 265.195312 15864.991211 267.175171 16272.224609 268.215057 3938.57959 269.190247 7125.670898 271.205688 4877.291016 274.111206 43400.953125 276.126953 19857.962891 277.195679 50176.398438 278.198517 5706.658203 279.210663 27221.283203 281.190002 44470.089844 281.226288 28587.380859 282.193756 6340.943359 283.206177 5816.45166 283.243622 9491.626953 286.111511 8164.444336 288.126923 24731.757812 290.142212 6115.439941 291.21109 17100.40625 293.226593 78933.242188 294.231079 7544.517578 295.206238 75312.945312 295.242554 92651.78125 296.209503 6948.600098 296.246307 25350.380859 297.213562 4310.972168 300.112213 4028.020752 300.126495 37978.039062 302.072266 4163.385254 302.142944 25235.378906 303.145386 5822.404297 304.158142 6579.970703 309.221619 8843.410156 309.258331 60279.117188 310.261566 16923.673828 313.216675 5839.712402 314.142853 41845.113281 315.145874 4887.386719 316.158356 31469.548828 317.160858 4342.165039 319.242523 1255254.5 320.24588 346611.21875 321.250031 19026.904297 328.158264 42770.648438 329.161438 8027.38623 330.174805 14599.140625 337.253174 2422158.0 338.256439 672824.0 339.260254 56978.164062 340.158386 30427.117188 342.173279 24188.15625 343.176666 7408.663086 346.204773 5034.998535 352.158081 82653.867188 353.161865 18738.207031 354.174225 66726.085938 355.175903 5758.379883 355.26358 87837.09375 356.189117 6683.297852 356.267487 24121.916016 366.173859 82270.492188 367.177734 17417.046875 368.189911 79738.226562 369.192627 7894.983887 380.18866 9467.563477 401.305664 18202.126953 406.205017 9068.933594 420.219879 23449.896484 444.256958 23851.574219 447.346832 16643.447266 462.268127 3521962.75 463.271271 1232537.875 464.271271 142036.546875 480.278564 1379004.5 481.281769 504833.65625 482.279877 67893.945312 498.289001 222778.140625 499.292236 75700.507812 500.290283 6346.822266 516.302673 25222.251953 551.857361 6834.159668 END IONS BEGIN IONS TITLE=CCMSLIB00013579197 PEPMASS=533.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 124.0629; sirius atomic difference: 6C, 8H, 2N, 1O; buddy atomic difference: 6C, 8H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579197 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579197 SCANS=176 55.054516 8946.009766 59.049103 4003.65625 67.054054 10309.388672 68.049377 6429.062012 69.069633 4499.035645 69.799721 5904.27002 69.803444 3957.101807 70.06498 10240.383789 77.485817 3577.667969 79.054062 9904.123047 81.069832 22347.095703 83.085114 4107.663086 85.064705 10103.612305 86.059982 139652.75 87.043785 4316.23291 89.059601 5163.804199 91.054222 12964.036133 93.069908 22562.167969 95.085564 22374.716797 97.101288 4098.701172 98.059517 5592.646973 105.069778 27563.208984 107.085449 32470.646484 109.100861 12100.750977 112.039047 11859.735352 112.075691 25803.046875 114.054817 55462.121094 114.091454 5320.64209 117.069923 4853.782227 119.08551 25800.171875 121.100777 15493.43457 123.080284 9948.030273 125.070572 4091.724365 125.09668 5016.803223 126.054779 306079.90625 129.069687 6313.460449 131.08522 16442.839844 133.100647 20617.796875 135.116486 10293.338867 138.021545 4834.876953 138.09169 4055.701904 140.070084 8605.798828 143.081497 251955.40625 145.101715 24579.755859 147.116791 13887.869141 152.106995 5468.785645 155.084625 5481.125488 156.032745 6060.981445 157.101074 24411.435547 159.116943 32110.162109 161.132462 12639.943359 163.111908 6118.518066 169.100983 14628.838867 171.11676 23190.279297 173.132507 11995.137695 175.112488 4174.57959 175.146973 6021.45166 180.101303 5659.155762 181.099472 4196.603027 181.586929 4393.565918 183.11644 14041.275391 185.095062 4178.745117 185.132355 26113.611328 187.111542 4037.025146 187.147812 13100.741211 189.127579 5259.658203 194.117126 3557.761963 195.116348 4718.794922 196.122635 4209.990723 197.13237 14821.851562 199.147827 26477.251953 201.163651 10334.588867 206.117081 4074.230713 209.132416 56115.445312 211.147522 30208.554688 213.163681 40293.132812 215.142639 4206.98877 215.179626 5005.543457 217.160965 3581.592773 223.109024 4506.318359 223.147949 16555.904297 225.123993 44469.269531 225.163559 20397.498047 227.143356 41044.457031 227.179031 23655.972656 229.1586 15183.670898 231.174606 5918.639648 235.1483 6744.868164 237.164322 14040.975586 239.179245 9666.94043 240.114517 4221.486816 241.157974 8351.836914 241.195267 10663.802734 243.173508 6642.91748 249.163544 4015.928955 251.180008 12290.107422 253.195389 5245.49707 255.173553 13415.854492 263.179474 9376.975586 265.194 4085.20752 281.188873 7876.495605 283.242279 6506.61377 284.165039 4414.297852 284.198273 3725.541748 286.181305 5444.655762 293.225922 37426.761719 295.205444 15003.748047 295.241669 38494.203125 309.257721 12446.31543 311.236084 5542.706543 319.242035 107811.960938 335.236389 11118.517578 337.252716 236558.078125 350.286316 4607.625488 351.150055 3995.355225 355.263153 10011.46875 366.278931 67286.109375 385.24884 3927.819092 394.273743 226086.8125 412.283936 23843.4375 457.542755 3529.255615 458.182648 4310.31543 479.326843 156691.046875 497.333954 11144.423828 533.270081 4449.994141 END IONS BEGIN IONS TITLE=CCMSLIB00013579198 PEPMASS=523.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579198 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579198 SCANS=177 50.975716 1168.759155 51.543766 909.717224 55.054893 5257.866211 57.070354 1277.718994 57.831509 991.007202 59.049545 2479.830566 65.474083 1025.022949 67.054619 6600.075684 69.033829 2151.85791 69.070274 7560.403809 70.146675 1356.658447 71.049446 5114.667969 71.086037 1256.333618 73.064949 1448.114258 76.039734 2302.35083 79.054321 4744.475098 81.070236 18291.580078 83.04921 2959.584961 83.085754 6808.220703 85.028503 5471.322266 85.064941 2227.655518 87.044212 9638.50293 89.059776 15387.887695 90.473236 990.174255 91.054443 2152.879883 93.069878 11419.538086 95.04911 7107.000977 95.085609 18888.478516 97.064926 6241.623535 97.101387 14407.449219 99.04409 5875.328125 99.080566 7636.950684 105.069954 5981.48291 107.049164 1518.352783 107.085655 17015.021484 109.06498 6897.430176 109.101364 14445.219727 111.080406 6286.73584 112.075546 1516.228271 113.060295 1327.594482 113.096275 1605.847412 113.252701 1269.165283 114.055061 5209.648438 117.069916 2101.25 118.086411 9169.267578 119.085182 9388.008789 121.065163 1575.026489 121.10128 10968.660156 123.080696 5527.291504 123.117027 7070.999512 125.05957 1834.062866 125.096107 24987.212891 126.022034 7284.554688 127.0392 1983.040527 127.075233 4766.967285 127.111839 5756.804199 130.049683 1646.237915 131.085754 4973.458496 133.060928 7127.273926 133.085907 7248.80127 133.101105 13539.329102 134.088608 1174.765137 134.105286 1260.541138 135.080353 6573.308594 135.117096 8975.970703 137.096237 5238.325684 139.075012 1296.430298 139.111908 3017.855469 140.992508 1966.87915 141.09082 1993.371826 143.086563 4352.57959 143.106918 9568.701172 145.101456 12129.926758 146.104813 1570.70813 147.080429 1736.190186 147.117371 10545.084961 148.076721 1411.889648 149.096207 6209.258789 149.13269 2223.660645 151.075455 1602.055176 151.111771 4910.949219 153.090851 6236.282227 153.127594 1352.561157 154.599213 1304.378662 155.106674 1421.062256 157.101181 5774.508301 159.080215 1858.604126 159.117279 9905.632812 160.120453 2090.106201 161.096451 4340.649902 161.132965 5070.478516 163.111786 5871.538574 165.091049 6481.740234 165.127899 1532.82605 167.107178 1821.180054 169.050201 2465.053467 169.101593 1960.132935 171.102112 2309.563232 171.11618 1777.778931 173.096024 2683.678711 173.132614 4872.344238 175.097443 1631.296753 175.111572 2601.055664 175.148575 2322.023926 177.091415 1748.078125 179.106812 8069.269531 183.101746 2589.572021 185.13295 2192.7854 187.111893 2508.571777 187.148422 2480.208252 189.090576 2618.102783 189.112183 13632.167969 189.127014 1653.458008 190.116776 1991.847168 191.106613 2786.315674 191.14296 1621.959961 193.123001 1657.181641 195.116531 1865.461304 197.117264 6586.564453 197.133774 2080.708252 199.148514 2375.116943 201.16301 2466.029297 203.1427 1852.178833 209.132523 5598.057617 209.152466 1364.520752 211.14859 3012.416748 213.163605 2579.985596 215.145172 1997.385498 223.148499 1670.747925 225.11142 1717.941406 225.164398 2555.719238 227.127716 29915.527344 227.146652 2449.048828 227.178543 1578.885742 228.130707 5145.911621 229.158676 1815.845825 239.180573 1487.549805 241.196381 1684.241577 245.138245 21345.279297 246.14122 1527.003662 253.159225 1939.902466 253.194931 1649.850952 261.14859 1329.483398 269.189758 1524.694214 293.227295 1641.480347 317.160339 6932.163086 319.242981 8340.163086 320.246063 1815.096802 335.238037 2453.0896 337.253448 15350.012695 338.253998 2377.415039 355.456238 1375.899048 358.262543 1285.888428 366.281586 2487.515137 394.275452 15912.670898 395.277679 4819.771484 404.995514 1659.205566 412.285217 4979.234375 425.267578 18287.28125 426.267273 4553.111816 443.281342 8617.213867 444.283508 1467.517944 447.348145 1881.234863 469.307678 5356.612793 487.254944 7998.76709 488.253418 2276.484131 489.269958 2187.224121 505.316559 2062.755615 522.328369 2442.161865 523.227478 9363.105469 523.327698 1999.671265 524.241455 2286.786621 END IONS BEGIN IONS TITLE=CCMSLIB00013579199 PEPMASS=523.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579199 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579199 SCANS=178 50.62492 1509.208008 54.740307 1154.554688 65.489853 1312.390259 67.05455 3839.769531 69.070038 1932.032593 69.506729 1199.325806 71.08622 1383.510864 79.054489 2962.305176 81.033592 1346.020142 81.070038 5613.562988 84.080589 1667.868408 84.333015 1322.454712 85.532982 1353.377441 86.060341 1425.669067 86.096336 1805.087891 91.054398 4574.887695 93.069832 2880.31665 95.049255 1768.365967 95.085625 4574.868652 105.070038 4782.778809 107.085495 5683.662598 109.065247 3490.810303 109.100853 1652.275879 117.069786 2420.593994 119.085464 3564.679688 121.065048 1702.768188 121.101532 2999.092773 123.081055 2187.793213 123.116585 1744.319702 124.006294 4005.736816 131.085236 3400.781982 133.101059 2660.813477 135.116837 3716.741455 143.085754 1418.380493 145.101212 2056.008301 146.511566 1420.942871 147.0802 1920.047119 147.116333 2365.574951 151.074997 1841.978882 153.011932 5778.725586 157.101852 2316.602051 159.116974 2700.762451 169.027847 4369.901855 169.100937 2499.784912 171.022232 82877.171875 171.116318 1905.095459 173.03801 3239.706299 183.117096 1911.875854 185.131973 2865.210693 193.119827 1526.793335 197.331192 1646.848145 199.1483 3461.60791 199.854843 1528.72583 208.026855 3938.494873 209.13269 7340.979004 211.147858 2625.23877 213.16452 2160.514404 225.163223 1577.930054 227.143387 3213.928955 229.080322 1615.389893 229.157532 2425.712646 274.359955 2005.711304 293.130554 2238.226318 293.226471 1989.973755 295.241028 2056.713135 299.200165 2846.553711 319.242249 17452.710938 337.252197 19382.445312 380.297943 2807.019043 487.224396 2535.135986 488.245789 2789.881592 505.273834 5287.158691 END IONS BEGIN IONS TITLE=CCMSLIB00013579200 PEPMASS=517.26 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.9651; sirius atomic difference: 8C, -4H, 1O; buddy atomic difference: 8C, -4H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579200 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579200 SCANS=179 54.655952 3755.338135 55.054806 37403.171875 57.033871 5622.66748 57.070438 10073.652344 59.049725 21306.681641 63.404408 3429.20874 67.054626 57297.652344 69.033905 38130.804688 69.070259 117836.5625 70.065559 4969.189941 71.049568 32560.337891 71.085922 4772.626465 71.298195 3368.010254 73.024574 3437.731689 73.028618 8569.267578 73.065224 4093.248779 76.021767 6484.906738 79.054573 22896.373047 81.033691 19724.236328 81.070068 145200.5625 82.073616 5685.279785 83.049347 117048.265625 83.085693 57572.117188 84.081108 3948.718262 85.028534 215700.359375 85.064842 74323.070312 85.897476 3544.435547 86.031731 6182.755371 87.044235 16462.0 87.080589 10212.214844 89.059792 45336.136719 91.054367 24119.599609 93.069885 94017.570312 95.049286 21211.136719 95.085548 339549.46875 96.088928 23266.404297 97.028496 62683.234375 97.064941 21297.615234 97.10128 30911.175781 99.044212 78818.90625 99.080391 70619.320312 101.05986 7393.918457 103.039024 289923.96875 104.042519 6457.355469 105.069847 91204.25 107.04863 4558.721191 107.085564 219665.171875 108.01104 4907.28125 108.089027 9086.307617 109.028488 43760.34375 109.064796 86740.960938 109.101257 1326519.5 110.104607 106701.242188 111.080444 72402.4375 111.117088 5001.51123 112.085373 4334.797852 113.059608 7896.492188 113.096039 36083.597656 117.069618 5597.973145 119.085587 680119.625 120.088661 50101.957031 121.10125 245565.203125 122.027115 184542.59375 122.104614 21118.146484 123.08049 170775.359375 123.116791 114703.945312 124.083824 8341.048828 124.120117 6503.938965 124.54068 4627.579102 125.059837 4851.105469 125.095879 38373.28125 126.021973 355345.4375 127.02494 14683.086914 127.038994 356159.5625 127.111877 28371.341797 128.017868 26392.792969 128.042572 20229.537109 131.085739 33980.3125 133.085846 18431.833984 133.101212 345789.40625 134.10437 34544.394531 135.080704 22399.371094 135.116821 1730925.625 136.120224 184483.609375 137.096176 256793.125 138.099106 39171.238281 139.11174 47684.820312 143.085754 27664.962891 145.049667 170882.046875 145.061386 5879.146973 145.101288 52527.941406 146.053268 8537.380859 147.080429 8012.811523 147.116898 66117.609375 148.003448 9167.077148 149.060165 5924.42041 149.096252 16485.066406 149.13266 132194.09375 150.136444 7124.811523 151.111908 107389.773438 151.148163 178998.6875 152.151688 6687.458008 153.090836 10108.499023 153.127151 37045.871094 155.085831 8236.254883 155.106934 16419.527344 157.101257 35514.320312 159.116806 98725.195312 160.120529 8902.597656 161.132874 52707.542969 162.136566 9341.841797 163.060135 77946.054688 163.1129 5315.945801 163.148865 8018.220215 164.037979 6085.357422 165.090775 7212.89502 165.127777 18112.269531 165.16394 56458.257812 166.167053 7960.037598 167.106171 5224.270996 169.049927 5080.644043 169.086487 6229.512207 169.100815 5437.19043 171.116699 30159.839844 173.096283 5731.875488 173.132507 31740.130859 175.148193 1011349.5 176.15152 124710.445312 177.091202 4956.538574 177.112549 5689.034668 177.127197 7704.345215 181.100861 4698.580566 183.102463 6136.207031 183.117523 17101.824219 185.09668 6068.248047 185.131943 37785.863281 187.060043 29324.021484 187.11174 9879.636719 187.147842 28636.738281 189.127548 21375.716797 189.162979 5400.123047 191.143448 21541.185547 192.147186 5705.378906 193.158783 1250020.625 194.162155 145902.90625 195.118469 5157.355957 197.132965 20158.013672 199.148285 65276.429688 200.151703 6088.448242 201.163925 9133.895508 203.105453 5546.503906 203.143234 8917.52832 205.070435 8072.197266 207.138596 5427.242676 208.06398 75063.34375 209.133209 87226.367188 209.152237 12381.779297 210.136154 19018.087891 210.156631 14513.689453 211.169342 1647865.875 212.17276 223670.265625 213.16394 57225.476562 214.167816 5449.606934 215.143784 6384.354004 215.17923 8809.966797 217.159119 5363.862793 223.148361 17945.349609 225.163635 24902.470703 227.143631 76072.5625 227.179199 30843.816406 228.146606 18915.001953 229.158264 7656.654785 237.163559 9368.581055 238.166122 4598.738281 239.180084 7398.72998 241.158295 15214.360352 241.194794 16660.716797 243.173752 5442.694824 245.154404 6080.633789 251.180893 5626.97998 253.196396 6481.809082 255.211563 19265.513672 263.180145 5198.633301 271.0802 7697.858887 281.224548 43563.757812 293.226929 5897.95166 295.206268 5624.070312 295.242859 6303.013184 299.236542 65731.734375 301.21286 5169.074707 307.106415 5029.109375 310.261475 5454.653809 319.241608 105475.890625 320.246033 35525.453125 337.252441 173499.734375 338.255035 64447.074219 339.261902 9650.070312 355.264313 20901.488281 356.265564 6229.811523 383.212341 5109.637207 397.204895 34371.851562 403.229004 7970.668457 420.25708 26030.169922 447.347382 65533.863281 448.350342 8942.003906 462.267181 176046.875 463.27301 75072.171875 464.273865 27334.796875 480.27829 25667.796875 481.278931 8906.9375 499.29245 4590.524902 518.225647 7463.90332 END IONS BEGIN IONS TITLE=CCMSLIB00013579201 PEPMASS=519.378 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 110.0832; sirius atomic difference: 6C, 10H, 2N; buddy atomic difference: 6C, 10H, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579201 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579201 SCANS=180 55.054657 7488.033691 56.04985 11748.516602 57.03392 1702.362915 58.041542 3272.100342 59.049606 1761.796509 60.301559 1406.762573 60.673645 1338.5 67.054581 12526.698242 69.033783 2635.9729 69.070068 8889.905273 70.065323 30677.617188 71.049377 9007.87793 72.080887 11324.494141 73.028572 48701.988281 73.064857 6858.919922 74.031876 1581.421387 79.054466 10367.392578 80.054375 16175.848633 81.033516 3479.66333 81.069878 24870.173828 82.064735 1650.017334 83.049194 3102.184814 83.060333 10245.032227 83.085518 7202.990723 84.044334 40781.644531 84.048927 2993.825684 84.08078 619008.5625 85.028564 2126.186035 85.064789 16629.214844 85.084068 8695.742188 85.337509 1337.62439 86.096451 45902.632812 87.044067 26464.617188 87.099792 2537.539795 89.059654 90383.328125 91.054001 7302.061523 93.069839 17602.996094 95.048996 9457.598633 95.085381 25903.419922 97.064667 6756.442383 98.096405 3070.289062 99.043907 2956.394287 99.080032 2931.51123 100.075272 2487.28833 101.070839 6439.072266 101.10714 14479.430664 102.054993 21693.931641 102.067513 14815.931641 102.091255 2418.102539 102.569138 2199.273926 103.038902 2587.805176 103.054199 2408.275879 103.122688 2361.960693 105.069855 19698.857422 107.070244 1740.831909 107.085487 22072.582031 109.064674 6919.317871 109.101112 21603.5 110.071182 3363.491943 111.05529 7998.303711 111.08004 3717.99707 111.091621 1864.519043 112.075577 7253.225098 112.111862 1709.183716 113.070992 1842.632935 114.05484 1791.523315 116.070442 19186.455078 117.069534 6634.827148 119.078453 1633.585693 119.085304 15246.265625 120.080551 18246.662109 121.064362 3577.780518 121.100655 17083.349609 123.08036 10618.943359 123.11673 6806.023926 124.074425 5341.382812 124.08165 3253.679932 124.582039 1887.486938 125.0961 6879.421875 125.222931 1828.249878 127.111382 1843.240112 128.070435 8979.229492 129.065262 31312.050781 129.102066 390663.625 130.049759 53353.363281 130.086136 335228.53125 130.106277 8267.185547 131.070435 2712.915771 131.085999 10179.09375 133.085785 50237.976562 133.100677 16877.021484 135.080429 10005.306641 135.116638 12921.305664 136.075775 10077.771484 137.095795 8240.482422 137.627747 1732.259521 139.075592 3185.184082 139.086395 1863.973999 139.111801 2702.73877 141.101349 2625.852051 143.085159 10902.984375 145.101303 17406.496094 145.133286 2941.006348 146.059845 7139.496094 146.093445 3242.234375 147.064148 2631.171143 147.075928 29218.970703 147.112564 247990.75 148.06041 80693.226562 148.072723 2493.509521 148.116165 3669.774902 149.096039 10198.878906 149.132675 6459.346191 151.075424 2017.088745 151.111511 3731.082031 155.085068 7375.808594 156.07666 2295.414307 157.101013 11890.082031 159.102402 2674.132812 159.116592 33434.757812 161.095749 4078.638184 161.132492 14179.249023 163.075226 2059.865723 163.111542 8852.198242 163.148499 1933.87854 164.069916 2290.499268 164.105621 2766.072021 165.090866 12085.579102 165.126434 1958.416626 166.085495 16243.708984 167.091187 1854.121338 168.105011 1708.143066 168.430069 1572.622192 169.101318 10385.025391 171.081177 1956.746216 171.116379 9614.943359 173.095215 1651.393311 173.131836 10334.84668 175.097183 1688.577148 175.111282 3744.375488 175.148209 8049.0625 177.111771 14564.416016 177.126968 6019.650879 179.069855 4030.812744 180.102448 8724.634766 181.086151 1968.469116 181.100967 2542.440674 181.120636 1773.325073 182.08078 2715.669434 183.116028 3564.816406 185.132278 13783.665039 187.111694 3588.179688 187.147461 3552.472168 189.12645 2737.323242 191.105942 5899.533203 193.103027 1784.872925 195.117798 2333.779053 197.13266 10052.145508 199.128525 1795.938721 199.148209 16033.851562 201.163452 3971.309082 203.106888 7540.196289 203.143555 2074.01123 203.178772 2678.366699 205.122223 7013.098633 205.141815 2278.015137 207.117035 1545.716431 209.132263 30909.857422 211.112991 1790.915161 211.148163 25893.814453 212.127411 2068.512695 213.126694 3438.512695 213.163635 18060.162109 215.142395 2723.754883 215.180725 2154.733887 216.238327 1833.394775 219.101929 3336.150146 221.135361 2295.420898 222.148148 3247.423584 223.149536 9765.963867 225.163956 8923.395508 227.142807 20977.683594 227.179718 9276.607422 229.119781 2500.138184 229.158524 10277.038086 230.102646 9814.776367 232.110992 2265.953857 235.400146 1873.835938 237.164246 16617.240234 238.168961 2144.348877 239.179459 3860.651367 241.158371 1973.861816 241.195099 8990.797852 243.174011 3868.388672 245.190567 2145.749023 249.164703 3378.893799 251.179245 4054.866211 253.194122 2021.005615 255.174362 7607.833496 259.170654 2521.327637 263.179413 7216.445312 269.189453 3508.677734 271.206482 2172.745117 277.193909 2962.039307 280.114716 2295.936279 281.189178 2587.367676 293.225159 3143.066406 295.207336 3272.898438 295.240997 2618.009033 301.153076 2717.231201 309.256775 3273.324219 319.241394 51643.773438 320.242615 2177.566895 320.471863 1764.595215 337.25177 65903.554688 355.264465 8770.022461 447.25769 6858.101562 447.347229 13568.911133 448.347626 3135.116699 483.363708 3217.815674 484.304138 41930.597656 500.339294 1773.688477 501.377441 16881.970703 518.319336 10986.157227 519.31543 35759.832031 519.380798 618448.0 520.385559 72110.15625 530.418213 2850.668457 END IONS BEGIN IONS TITLE=CCMSLIB00013579202 PEPMASS=517.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579202 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579202 SCANS=181 51.50462 1863.791138 55.054806 2763.839355 63.024082 1731.350952 67.054558 2159.306396 69.07061 2697.368896 70.06543 9269.893555 72.081032 3708.426025 81.070122 10247.30957 84.081047 3656.91333 85.064827 6175.450195 86.096581 8301.614258 91.054123 2491.917236 93.070168 3452.482422 95.085609 7579.32373 96.08844 2428.044678 99.456955 1934.440186 105.070076 6450.104004 107.085518 9614.532227 108.011269 3303.354736 109.101173 4238.525879 110.071259 3753.596924 110.104431 2194.430908 118.072906 2032.995728 119.085579 6613.877441 120.080833 2500.199951 120.08886 5018.218262 121.064941 5130.775879 121.100983 6393.461426 123.116081 2955.025146 126.02195 110754.523438 127.025291 8000.907227 129.101852 3365.55835 131.085724 4085.418945 132.088898 3580.264648 133.100998 6861.246094 135.116837 5274.961914 143.085526 4849.455566 145.100952 8559.880859 146.104187 3372.314941 147.11731 5279.066895 155.084808 3500.51416 157.100922 9975.051758 158.10437 5472.889648 159.116837 12249.194336 160.119995 8357.173828 161.132523 5896.169434 162.135101 4293.025879 169.100952 3299.928223 171.116867 7465.337402 172.120193 3302.319336 175.110352 2500.929688 175.148224 2777.996094 183.116455 4398.288086 184.1203 6005.416016 185.096054 3521.55542 185.131989 7749.26709 186.136353 3994.279297 197.132095 2880.458984 199.147629 15575.598633 200.15152 14527.043945 201.164001 3267.376465 208.063583 23128.150391 209.067184 7918.741211 209.132584 21203.708984 209.278107 2756.66748 210.135864 28534.888672 211.148087 3845.611816 212.151031 6997.362305 213.163483 11699.339844 214.166824 12732.805664 216.182404 3267.442871 223.147476 4571.644043 224.151489 2412.225098 225.164856 2725.606934 226.16748 4556.40332 227.143585 23764.777344 227.178543 7027.051758 228.147186 21900.148438 228.182983 13206.366211 229.158524 2901.711914 230.161194 3828.789795 238.166061 3797.606445 241.158768 3282.053955 241.195526 3161.056641 242.199142 6465.751465 243.175491 3305.038818 244.176926 3390.854736 248.094391 3260.781738 264.184082 2369.720459 266.199615 2213.164062 293.226807 2171.547363 294.227722 3593.843994 295.242004 3125.161865 296.211121 3866.524658 296.245087 5752.962402 310.260925 2702.593506 319.240845 14764.673828 320.245728 51780.445312 320.283264 3957.851074 329.164062 2308.857422 337.252625 24897.433594 338.255951 99372.546875 341.222778 32985.148438 355.175507 2873.169678 356.268066 12236.93457 421.223877 2564.342285 458.902191 2625.243652 462.267731 16379.259766 463.270081 129167.421875 481.280701 7355.165039 500.215637 14903.287109 517.184143 2593.56543 517.253967 11353.504883 518.22406 24264.042969 536.236511 8480.322266 END IONS BEGIN IONS TITLE=CCMSLIB00013579203 PEPMASS=517.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 108.0031; sirius atomic difference: 2C, 8H, 2N, -1O, 2S; buddy atomic difference: 2C, 6N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579203 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579203 SCANS=182 50.206802 44443.621094 54.391956 77671.203125 54.500431 40878.285156 55.054684 815390.125 67.054558 913402.625 69.07016 312922.78125 71.049461 77972.71875 73.107689 43040.542969 79.054253 911181.75 81.065323 93695.015625 81.069992 2487278.75 81.074783 101817.09375 82.012238 49789.300781 82.073265 231977.765625 83.04921 239231.3125 83.085541 714124.25 84.088951 70274.1875 85.064865 2165530.0 86.067993 195770.015625 87.523209 63625.367188 91.054001 773719.1875 93.069778 1696555.125 94.073288 99241.5 95.085434 2687938.0 96.088707 242761.0625 97.064873 124874.46875 97.101295 512536.28125 99.080238 137878.265625 105.069771 2480816.25 106.073036 332499.375 107.085388 3845747.5 108.011108 938907.6875 108.088379 416754.25 109.064598 230912.28125 109.101112 2044883.375 110.104507 215623.171875 111.080116 218526.0625 117.06971 535975.375 118.072914 87886.796875 119.085503 2920259.75 119.093819 121946.539062 120.088707 358635.0 121.064659 245349.984375 121.092705 113818.492188 121.101044 2175837.25 122.104584 392974.84375 123.080223 1054511.25 123.116692 1390936.625 124.084091 71429.4375 124.120514 73996.59375 125.096001 526667.25 126.021858 36532784.0 127.02626 1060429.25 128.017532 858570.25 128.026093 111948.320312 129.060242 55074.910156 129.06955 250316.828125 131.085449 2135233.5 132.088898 309637.84375 133.101028 2946059.5 134.104263 437491.1875 135.080399 367065.15625 135.116699 2212296.0 136.120209 327343.09375 137.095718 531067.3125 137.132599 75587.140625 139.111832 90452.5 141.070374 62452.371094 143.085297 1516417.0 144.088989 232068.234375 145.089386 106282.734375 145.101135 3201852.25 146.104187 434618.90625 147.080185 136123.21875 147.116806 2738487.5 148.120087 343799.625 149.096359 776435.0 149.132462 763253.3125 151.11113 120765.726562 155.085266 542403.3125 157.101059 2899100.0 158.104462 591794.6875 159.116791 5757684.5 160.119965 1066808.375 161.096298 311197.65625 161.132507 2172086.0 162.135773 459213.21875 163.111816 472717.5625 163.148026 365357.125 164.037186 444936.84375 164.151993 78621.695312 165.127197 122908.328125 169.100845 1297402.25 170.104324 388668.6875 171.11676 2398060.0 172.120422 483523.71875 173.096161 121514.71875 173.132385 1424371.25 174.135651 345586.71875 175.111633 956217.6875 175.14798 1371813.0 176.11525 107193.476562 176.15123 284052.5625 177.12738 633337.75 178.130692 79348.429688 179.081451 57028.5 180.031448 382306.78125 181.100952 364319.6875 183.116623 2388978.5 184.119919 473904.375 185.09613 1097238.5 185.13237 3399148.25 186.098969 224369.046875 186.135834 915901.75 187.111633 658436.625 187.147873 1341608.875 188.114899 95353.492188 188.151108 332336.1875 189.12738 821311.5 189.163559 580672.0 190.130707 121916.5625 190.165848 87531.539062 191.143066 421866.6875 193.158127 62446.101562 194.047699 308049.09375 195.115997 544897.3125 196.122162 72996.726562 197.132263 1675875.75 198.135895 369281.5 199.111359 222295.453125 199.147919 6844131.5 200.151306 1932130.625 201.126938 253617.296875 201.164001 1477320.875 202.167694 403215.78125 203.143143 725328.625 203.17984 85544.71875 204.146332 136343.421875 206.048401 96727.257812 207.11647 119297.171875 208.063675 9626573.0 209.067261 1130995.5 209.132324 11751175.0 210.060043 125638.929688 210.135742 3396471.75 211.148102 3283042.25 212.151657 919832.375 213.127441 392388.0 213.163712 6971039.5 214.132385 97627.570312 214.166962 1977641.75 215.1436 666516.625 215.179672 1235496.5 216.146896 213521.53125 216.182343 369522.75 217.158432 345892.78125 221.131851 131548.125 222.07872 487085.25 223.148148 1855815.75 224.151398 546112.375 225.163757 2798953.0 226.167389 731060.0625 227.143188 11229152.0 227.178482 5324943.0 228.146286 3082760.5 228.181931 1555982.375 229.158997 1648759.375 230.162125 584487.6875 231.174576 459601.90625 234.078217 578601.625 235.147507 377261.53125 236.094818 97541.234375 236.151901 73676.648438 237.163574 1433642.75 238.167282 604959.25 239.179276 955328.75 240.182617 376425.96875 241.158203 1671597.0 241.194717 3131489.75 242.162445 560109.0 242.198303 1297099.25 243.173874 1251260.875 244.176712 447769.15625 245.188736 279344.21875 248.094803 1342348.5 249.099075 123501.054688 249.162491 387822.1875 250.111191 134224.890625 250.168564 250339.71875 251.178818 456777.375 252.182297 351036.6875 253.15657 91453.476562 253.195465 560076.8125 254.199005 399517.96875 255.173752 1201012.25 255.209412 343889.875 256.176788 348265.75 257.190308 256491.359375 260.095245 478378.90625 262.109894 737318.5 263.113007 68554.953125 263.179138 902107.75 264.182587 275075.3125 265.194763 351355.28125 266.19754 99473.460938 267.174683 311396.25 267.210114 132549.296875 268.179321 71790.695312 269.189331 103816.1875 274.110382 629668.125 275.111542 79859.273438 276.125977 210592.765625 277.194031 728171.875 278.199097 193645.375 279.20932 369763.0 280.21402 91018.265625 281.189728 415012.875 281.226288 274427.6875 282.192719 99547.273438 282.228943 112309.101562 283.205444 129287.0 283.240997 204736.078125 284.244537 85361.945312 288.125183 372307.40625 291.2099 318377.65625 292.214996 97447.34375 293.225372 1090179.625 294.229645 383990.875 295.204865 1073590.0 295.241302 1752560.875 296.208435 419952.15625 296.244812 771070.6875 300.126892 414890.53125 301.128754 110113.609375 302.141418 306938.78125 309.220154 302386.34375 309.256866 1135005.75 310.226868 100489.695312 310.260284 499334.03125 314.140594 309362.375 316.156616 110994.640625 319.241547 12712488.0 320.244904 6200846.0 321.249359 349599.0 328.156189 211551.28125 337.252075 24009580.0 338.255432 12130996.0 339.259247 770825.6875 340.156769 289991.65625 342.172699 94856.671875 352.157471 813667.5 353.160217 248119.359375 354.173889 609080.0 355.175751 232036.453125 355.262939 375948.40625 356.187286 62663.371094 356.266357 114284.328125 366.17392 362500.09375 367.177185 136550.5 368.189178 580066.375 369.192383 89179.523438 380.191589 80412.0 408.220581 126370.25 420.219391 301830.90625 421.224274 117193.796875 444.255127 199505.84375 447.345856 239555.90625 462.267059 27037294.0 463.270264 17154012.0 464.267822 2425503.0 480.277649 1569948.125 481.280151 1011539.0 482.279785 101689.882812 498.289948 129448.9375 END IONS BEGIN IONS TITLE=CCMSLIB00013579204 PEPMASS=517.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 124.0319; buddy atomic difference: 5C, 4H, 2N, 2O; spectral library match to CCMSLIB00006680044, TAUROURSODEOXYCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579204 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579204 SCANS=183 55.018421 2634.407715 55.054863 8437.273438 56.758484 1256.5177 57.034092 2878.994141 57.070381 2218.214844 57.916973 1247.456909 59.049549 13703.076172 59.060883 2341.83252 60.615192 1138.05249 67.054703 16106.290039 69.033775 3155.429199 69.070244 11336.601562 71.049553 15839.72168 71.08593 1926.9198 73.028748 19286.355469 73.065628 1266.115356 74.096741 6405.045898 79.05439 15787.725586 80.054741 9248.186523 81.033798 1564.776489 81.070114 58378.75 82.073425 3630.302002 83.049423 15148.399414 83.085655 10486.042969 84.081276 1655.140381 85.028564 3178.486572 85.064964 31379.041016 87.044212 11131.120117 89.05983 46860.988281 90.063232 2216.70459 91.05426 10377.893555 93.070007 38498.113281 95.049164 20129.375 95.085617 53511.585938 96.089012 2180.228516 96.909431 1466.192749 97.064812 14331.192383 97.10141 6320.09668 98.068527 2103.198486 99.044174 25498.136719 99.08049 10947.469727 101.059952 9341.260742 101.071098 8792.399414 102.067497 8960.826172 105.033775 1404.65564 105.07003 38064.46875 107.070496 1742.964111 107.085594 63305.546875 108.01133 11350.536133 108.089035 6262.010254 109.064827 17813.470703 109.101318 32322.296875 110.104424 3320.063965 111.080544 14040.696289 113.059769 3121.031006 113.095901 2057.807861 117.069954 10232.519531 117.090309 1730.393921 118.086327 5868.498047 119.085632 38400.761719 120.088959 3692.408691 121.064941 14885.960938 121.101349 43451.558594 122.026573 1431.757812 122.104218 3453.650391 123.044014 2488.390869 123.080536 23303.462891 123.116776 16958.529297 124.081139 3185.938477 125.059509 8217.943359 125.096313 29795.425781 126.022034 407196.125 127.025383 9086.253906 127.075317 11704.194336 127.11187 7089.429688 127.574448 1475.72229 128.017868 22434.101562 128.026138 3052.358398 129.054626 1688.843506 129.069672 3694.44458 131.070694 2946.949219 131.085587 24176.269531 132.089493 2183.352295 133.065048 2916.786377 133.086212 35889.753906 133.101212 49905.394531 134.088638 1908.685547 134.104782 3483.901611 135.080627 18612.013672 135.116898 50141.121094 136.084106 2382.201172 136.120102 6184.008789 137.059875 6894.495117 137.095795 15891.058594 137.132309 2831.651123 139.07547 8266.390625 139.11203 6640.88623 141.09108 8322.793945 142.938766 7643.253418 143.085617 15789.746094 143.10672 13371.967773 145.089767 1995.497681 145.101212 48967.59375 146.105148 6471.796387 147.08017 7371.833008 147.116882 50554.46875 148.004028 34438.171875 148.120453 6907.189941 149.05957 2691.841553 149.096161 23118.939453 149.132675 32423.414062 150.135681 6403.42334 151.075592 6245.407715 151.100708 1940.241699 151.111725 14932.938477 153.090637 14768.31543 155.085556 8746.717773 155.107697 3439.970703 157.087494 3617.204102 157.10112 29049.365234 158.105515 3290.187012 159.080276 2921.003662 159.103821 2402.304199 159.116989 56692.628906 160.120636 12608.489258 161.095825 14021.237305 161.132629 64770.375 162.136139 9681.788086 163.075577 3367.366943 163.111771 22647.601562 163.148438 12673.458008 164.03772 2886.265381 164.102783 1428.713745 164.151657 2177.829102 165.091217 13432.213867 165.127243 3431.50708 167.107101 12837.904297 169.087936 2148.965088 169.100723 12856.098633 171.11731 24638.978516 172.1203 2812.932617 173.096146 9172.824219 173.132477 31364.605469 174.135986 2968.183105 175.111816 16256.365234 175.148239 41709.144531 176.114746 1727.491943 176.151779 5561.100586 177.091385 5808.059082 177.112549 8808.557617 177.127579 24219.410156 177.163879 1796.975708 179.069672 1613.216309 179.106918 3000.399414 180.032593 2772.253906 181.085403 2534.571045 181.100433 2358.149658 181.122467 2178.866699 183.101624 11809.829102 183.117004 20306.769531 184.120895 2716.033447 185.096466 9893.192383 185.13237 32751.697266 186.136749 6184.767578 187.111618 7220.991211 187.148392 21243.701172 188.152634 5412.074707 189.091217 3239.352295 189.112518 2664.037598 189.127609 17027.003906 189.163803 21165.521484 190.131943 2501.36084 190.167175 7041.20752 191.106766 9157.900391 191.143478 10376.591797 193.122528 2643.578125 193.157913 2656.004639 195.100983 2301.908203 195.116699 5951.32959 197.132935 18416.90625 198.135712 2498.041992 199.111496 5340.695312 199.148224 62619.972656 200.151627 13112.021484 201.127029 6062.744629 201.16394 57853.71875 202.167175 8734.219727 203.107864 2015.102417 203.143188 18322.650391 203.179718 8575.137695 205.123795 2728.165527 205.159027 3040.820312 207.101105 3186.662598 207.138062 5319.992676 208.064011 108249.78125 208.121475 1960.514526 209.067047 10290.580078 209.133133 77887.40625 209.151733 3458.083496 210.136383 20109.085938 211.132431 1903.584961 211.148743 30550.960938 212.151688 7277.52002 213.130081 2772.156494 213.164001 56300.5625 214.167953 10819.430664 215.143509 9218.21875 215.179779 31509.294922 216.182693 6553.316406 217.122498 3240.455322 217.159882 5981.016113 219.138046 2934.497803 221.136078 2359.485107 221.155014 2194.14624 222.080658 2847.864746 223.130249 2915.928467 223.151123 12736.933594 224.152283 2224.914795 225.164505 22643.582031 226.167603 2353.034912 227.143982 80497.242188 227.178802 34258.410156 228.146957 19815.898438 228.183121 8766.657227 229.159622 22202.306641 229.195282 6167.255859 230.16304 3230.651123 231.174194 5483.108887 233.153809 6335.248535 234.078278 2419.754639 235.132324 2011.516602 237.111801 2736.002441 237.165695 13299.786133 239.180389 15108.125977 240.182541 2217.769043 241.160004 14393.414062 241.194839 28570.037109 242.163483 2424.423828 242.198334 6466.373047 243.174942 16585.800781 243.210693 6555.640625 244.17923 2073.542725 245.136978 2574.251953 245.188797 3245.349854 247.131607 1674.405518 247.170898 2208.615723 248.09523 9158.146484 251.179947 2041.27771 253.19426 3529.92627 255.174667 5880.419922 255.210236 5636.953613 256.214508 2242.024902 257.189819 3666.922852 260.094879 3714.610107 261.148285 2058.841553 262.110718 9063.942383 263.182343 2589.090576 265.194824 6685.562988 267.205658 1979.985107 269.19101 2171.875732 274.110992 5759.469238 276.126099 2774.727051 277.195953 3564.981201 279.160217 2202.474121 281.224213 2032.284058 283.206696 2104.69458 283.239349 2777.08252 288.125549 13709.813477 293.226349 5859.383301 295.204681 7705.671387 295.241974 14499.258789 296.209961 2422.14209 296.243286 2853.616699 297.222046 1995.348755 297.256805 3042.914551 300.125671 8655.058594 302.141693 10140.411133 309.256012 8951.569336 311.269958 2397.580078 314.1427 7655.006836 316.157501 6622.529785 319.242035 100242.414062 320.245239 31855.917969 321.257507 29211.628906 322.261169 6961.720703 328.156128 8012.27002 330.171997 2631.472412 337.252441 180911.8125 338.255707 54124.597656 339.267731 49066.359375 340.270935 14882.276367 342.174164 3313.355225 352.157257 5690.335938 354.174042 7863.743652 355.264648 3374.897949 368.189636 8775.320312 371.257935 6636.811035 372.260376 2299.324219 373.267059 2188.033203 382.205048 7466.377441 384.219757 3580.331055 391.225952 2971.671631 392.23111 1829.907227 419.270142 7683.00293 435.273438 2318.062012 447.345276 11561.15625 448.350037 2809.145752 462.267609 216400.171875 463.270508 105210.75 464.282501 265884.09375 465.286957 83943.179688 480.277435 16164.602539 481.282104 8643.441406 482.29425 19392.208984 483.294342 6855.92627 498.286255 3329.445801 517.315369 2059.57959 END IONS BEGIN IONS TITLE=CCMSLIB00013579205 PEPMASS=517.4 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 108.1053; sirius atomic difference: 2C, 12H, 4N, 1O; buddy atomic difference: 7C, 12H, 2N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579205 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579205 SCANS=184 55.054806 3393.265625 55.069729 1331.992432 58.041794 1253.613281 59.049553 1699.648682 65.732513 1430.812256 67.054626 7642.969238 69.07016 5406.688477 70.065414 1940.46228 71.049576 1604.643677 72.081123 1689.665161 73.028648 10969.228516 73.065155 1770.598389 76.795952 1251.812134 79.054298 6896.022461 80.054703 8759.961914 81.070122 35355.4375 82.073441 2364.796631 83.049431 2036.038208 83.085747 3399.306152 84.080933 29234.146484 85.065094 15746.475586 86.096664 3099.087158 87.044228 8923.100586 89.059753 35639.757812 90.913315 1231.820679 91.054268 7328.743164 93.069984 15815.319336 94.073647 1624.912842 95.085419 24328.591797 96.089119 1318.963013 97.06498 2272.77124 97.100975 1610.42041 102.067688 6141.812988 105.069916 24218.058594 107.079102 2352.97168 107.085594 35320.878906 108.011322 9811.492188 108.089027 2456.48291 109.064682 2863.40625 109.101204 19168.796875 110.071266 6335.982422 111.080772 2010.283203 112.075775 21012.875 114.091286 5749.00293 117.06974 8196.889648 119.08551 23344.289062 120.088982 2575.269043 121.064445 1499.422363 121.101196 24620.386719 122.104401 1938.272217 123.044403 1822.107666 123.080345 8164.036133 123.116592 12221.850586 124.080826 2170.624268 125.096024 7307.549805 126.021973 312838.0625 127.025299 9035.272461 128.017853 10376.147461 131.085663 17000.646484 131.203262 1524.488037 133.086105 17354.697266 133.101227 32360.21875 133.110504 2475.030029 135.080765 5473.308105 135.116837 21922.066406 136.120651 3525.084717 137.060226 1627.01001 137.096146 3227.114014 137.13269 1925.65332 142.026321 15222.774414 143.085342 9152.55957 145.101166 26532.544922 146.104599 5070.522949 147.044067 2495.315186 147.116882 34165.765625 148.120499 6085.008789 149.096024 9300.989258 149.132614 14399.826172 151.112091 7091.346191 152.070999 1437.740234 155.085434 3049.20874 155.098724 2134.309326 156.077209 3071.92041 157.101166 26638.529297 158.10527 1716.384277 159.11702 59238.386719 160.120331 9607.996094 161.095749 2635.974365 161.132553 40737.589844 162.136063 6877.290527 163.111786 6971.321289 163.147934 5959.46875 164.037933 2543.492676 165.127899 2456.834473 169.101593 10389.223633 170.10614 1674.130615 171.116913 17714.720703 172.120239 2056.564209 173.095459 1885.613647 173.13266 14800.677734 175.111877 8435.826172 175.14827 24282.152344 176.115952 1519.641968 176.15184 1912.443359 177.112061 9597.5625 177.127792 10011.020508 181.101273 3005.369629 183.116684 18782.654297 184.120911 2174.717529 185.096359 6657.571289 185.13269 28200.041016 186.135452 5426.26416 187.111969 5389.721191 187.148254 13029.608398 188.151337 2875.458496 189.126816 11870.757812 189.164536 10616.46582 190.165634 1880.668945 191.142975 6464.85498 195.116806 2821.988281 197.132217 14012.950195 199.128326 2186.839844 199.147995 50213.972656 200.15062 11463.354492 201.128647 2355.157227 201.164139 26185.402344 202.167664 3325.399414 203.142899 7325.027344 203.180115 2340.356445 208.063873 71953.203125 209.067184 8436.448242 209.132568 95856.75 210.136124 22030.898438 211.148193 31362.171875 212.151321 6026.060547 213.129761 2896.949219 213.164001 50077.921875 214.14743 2376.014893 214.166626 13365.331055 215.143402 8410.550781 215.180069 18783.615234 216.182999 3099.659912 217.159592 6277.803223 219.173233 1795.416626 220.800842 1390.203003 222.079163 2003.887207 223.149033 12897.680664 224.152924 1812.730347 225.163864 24942.087891 226.168137 8056.041016 227.143433 78031.3125 227.178726 35230.269531 228.146484 18440.324219 228.182632 7321.244629 229.160065 16716.541016 229.195908 1516.23877 230.161102 3119.553955 231.174301 8919.416992 234.079712 1809.089966 235.150558 1768.700073 237.164673 10364.414062 238.168732 1612.529541 239.180222 8387.125 241.159515 15148.871094 241.194855 19230.492188 242.163605 1782.646484 242.197037 3359.276611 243.17453 14347.460938 243.211075 2259.171875 244.179626 1917.33728 245.19014 2514.003174 248.094574 5415.293457 249.16452 2696.923828 251.180283 2507.932129 253.194809 6331.01709 254.198715 1547.651367 255.173935 8923.814453 255.210114 2977.998291 257.190735 3319.357666 258.195618 1883.012207 259.205566 1952.708374 262.11142 5680.689453 263.179504 8628.651367 265.195282 1976.562012 274.110046 3504.613037 276.124603 2146.963135 277.195282 3087.671631 279.209656 3056.697021 281.190338 2031.343994 282.229675 1624.608276 288.12619 5345.932617 293.226196 8979.578125 294.228821 2609.678223 295.20697 3255.288086 295.241119 12336.787109 296.245392 2891.745605 302.140808 2837.616455 309.256012 3227.450439 310.179047 2806.672852 311.236115 2520.165283 314.143005 5157.280273 316.159088 3059.034912 319.241821 104116.828125 320.245209 36208.363281 321.252289 10074.544922 328.157349 3400.543945 337.25235 168657.3125 338.255676 71420.734375 339.266693 25033.689453 340.271545 2735.817871 342.17395 3198.944824 352.157501 2581.280273 354.174316 8390.317383 355.264526 8569.768555 366.174347 5691.893555 368.188416 5749.479492 371.977478 1636.772949 382.19928 4423.346191 384.218994 1587.097778 394.310059 5442.064453 412.319916 15904.679688 413.326752 2731.88501 430.33136 23682.662109 431.333344 7112.715332 447.348358 9465.744141 448.342224 70894.585938 449.344849 17533.521484 462.267181 178490.921875 463.27066 85142.328125 464.281311 100707.351562 465.286133 30711.677734 480.278412 18904.947266 481.279755 11915.110352 482.287781 6389.344238 516.283142 2253.524902 516.392334 2172.152588 517.318665 11508.236328 517.399963 183236.671875 518.284851 2588.993652 518.339233 3183.510254 518.403992 74275.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013579206 PEPMASS=518.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 109.0062; sirius atomic difference: 2C, 7H, 1N, 2S; buddy atomic difference: 7C, -1H, 3N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579206 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579206 SCANS=185 78.656433 5667.304199 79.054413 22499.988281 80.057762 6569.660156 81.07048 78459.351562 82.073517 9048.588867 83.085693 22887.794922 85.065346 51335.625 86.068184 11877.545898 86.09642 8118.03418 89.772995 5461.45459 91.054443 28868.423828 92.057755 8213.517578 93.070221 51495.296875 94.073296 11341.908203 95.085892 83053.125 96.088898 16831.710938 97.101364 9055.705078 98.292 5988.825684 98.296997 6335.608398 98.612488 7127.344238 99.080505 5242.035156 105.070229 83073.601562 106.073013 17979.460938 107.085823 122275.03125 108.011406 24495.972656 108.088821 24700.15625 109.064896 10799.887695 109.101357 63322.855469 110.007027 20149.005859 110.104462 14156.957031 111.079903 7020.972168 116.747437 5463.57666 117.069817 22427.421875 118.073608 7364.295898 119.078217 5965.210449 119.0858 85825.453125 120.080864 6403.083496 120.088661 24584.167969 121.093597 6220.525391 121.101341 56811.980469 122.104553 11851.883789 123.080879 31565.726562 123.11657 30079.417969 124.119858 9914.792969 125.095711 15030.199219 126.022095 575109.75 127.02494 58782.695312 128.017914 618223.3125 128.026291 65592.890625 129.070251 9359.330078 131.085464 72316.710938 132.088943 15676.015625 133.101288 86158.429688 134.103928 21845.625 135.080444 16520.65625 135.116882 56901.828125 136.119858 23586.25 137.095978 14971.488281 143.085876 44183.140625 144.089539 11880.321289 145.101303 110939.492188 146.10463 37169.8125 147.108032 9535.887695 147.117004 81865.914062 148.11972 24808.914062 149.095734 19392.123047 149.131912 20288.607422 150.100006 6359.626953 150.134827 7860.978027 155.085144 16499.822266 157.101135 105440.835938 158.104355 23178.830078 158.396606 5240.151367 159.064514 23223.878906 159.080734 5272.243652 159.11702 189746.640625 160.120438 62024.917969 161.095947 6718.281738 161.120773 11436.521484 161.133713 54741.289062 162.135376 16380.705078 163.11174 12132.352539 164.036377 9103.036133 166.032349 12850.833984 167.083191 5673.877441 169.100739 44142.726562 170.104233 11576.539062 171.117355 63396.292969 172.120331 33506.585938 173.095551 14507.80957 173.133301 54724.53125 174.135315 13828.029297 175.112244 33304.382812 175.148712 36278.738281 176.113907 7327.780273 176.151794 9423.685547 177.127029 19131.785156 181.100723 12680.600586 182.026688 7325.441895 183.117401 65984.828125 184.120377 25788.841797 185.096298 39110.886719 185.132828 124078.640625 186.100052 13167.927734 186.135773 45173.460938 187.1129 34172.203125 187.150192 43087.90625 188.115265 14713.837891 188.151062 23243.779297 189.127075 17260.015625 189.164764 28006.273438 190.131439 9936.016602 191.143387 10050.952148 195.116333 23506.380859 196.1203 9442.333984 197.132843 53102.457031 198.135773 22374.541016 199.110687 11196.733398 199.148224 247797.140625 200.15152 100342.679688 201.126846 7235.077148 201.16275 35971.578125 202.16713 18142.070312 203.142685 18041.863281 203.170868 7440.23877 205.159515 6415.422852 208.046753 6803.730957 208.063843 132777.21875 209.066956 87046.492188 209.132446 476519.59375 210.058441 192117.84375 210.135727 142160.828125 211.146103 96133.695312 212.151627 40948.527344 213.128784 10009.998047 213.164215 216956.84375 214.167313 79951.53125 215.142258 24133.970703 215.170853 41807.378906 216.146301 6168.35791 216.18219 13552.701172 217.158737 8090.999023 217.185074 6298.144043 223.148636 70189.226562 224.074585 13094.896484 224.150497 25716.636719 225.164368 96026.296875 226.16713 31545.316406 227.14328 423534.8125 227.179092 202923.921875 228.1465 135716.265625 228.182175 67794.796875 229.149994 82953.71875 229.186264 43829.234375 230.161758 22832.869141 231.167694 11796.057617 235.148575 16808.689453 236.076126 11984.839844 237.164108 59655.226562 238.166336 14194.137695 239.179688 34664.558594 240.182312 17583.814453 241.159546 57355.578125 241.195053 128774.5625 242.162704 16136.675781 242.198517 35902.082031 243.172699 43669.308594 243.201508 40766.035156 244.178818 12305.850586 245.18483 17936.542969 248.095779 9094.248047 249.097733 16339.478516 249.164383 28450.091797 250.09079 27957.853516 250.166962 10814.955078 251.176895 22869.027344 253.193298 16890.101562 254.199951 8080.661133 255.17337 37154.875 255.203415 10450.670898 256.177368 13825.689453 257.18222 18767.792969 261.096497 8477.789062 262.090057 13338.185547 263.113892 7692.590332 263.179077 39843.902344 264.107422 15153.637695 264.183594 13586.308594 265.190247 21918.931641 267.209564 11402.772461 274.110748 6473.708984 275.113281 9239.589844 276.106903 10163.119141 277.194672 38718.867188 278.198029 16994.474609 279.206055 20914.837891 281.189453 22465.164062 281.223145 11333.024414 282.192657 10397.148438 282.231598 6448.072754 283.202057 12118.667969 283.23642 11553.94043 291.210968 15193.416992 293.225677 50636.324219 294.229858 11275.988281 295.205505 51239.050781 295.240509 80535.109375 296.210846 12223.192383 296.245422 16545.705078 297.212311 18437.105469 297.248657 40673.277344 300.124084 6426.766113 301.129944 6576.063477 309.222107 12163.416016 309.25766 43608.535156 310.262604 10502.408203 311.230255 10750.004883 311.265411 28017.710938 316.142029 11881.477539 317.164276 8889.670898 318.151764 5924.439941 319.241852 587706.5625 320.244965 98471.265625 321.248596 386372.03125 330.158722 8922.431641 337.252441 1175097.25 338.255615 235357.796875 339.259186 722165.875 339.301697 13379.339844 342.153748 7540.615234 353.161011 18693.152344 354.155609 35058.488281 355.17691 6046.274414 355.261749 21990.75 356.173401 24007.798828 357.270599 8495.450195 368.172943 15879.856445 369.193939 6641.391602 370.188721 24794.158203 382.189728 6877.472168 408.209473 7012.140137 410.218658 11630.774414 422.22113 24236.369141 435.721436 6260.203613 446.257568 18001.375 462.267273 205791.953125 463.270447 14797.729492 464.268799 2921766.75 480.278229 6069.645508 482.27887 234218.921875 500.288116 19545.966797 500.609894 7237.250488 520.894592 7866.342773 END IONS BEGIN IONS TITLE=CCMSLIB00013579207 PEPMASS=519.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 110.0051; buddy atomic difference: 6C, 6H, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579207 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579207 SCANS=186 54.626591 2500.005859 55.018353 4125.63916 55.054718 49854.640625 56.058113 5324.507324 56.90229 2732.299316 57.070484 8077.128418 67.054604 60631.574219 68.057854 4789.455078 69.070259 25131.34375 71.049431 7357.817871 79.054276 53663.574219 81.070045 172673.625 82.07338 43768.882812 83.049355 17493.462891 83.085655 45830.101562 84.088806 6329.418457 85.06485 132132.265625 86.067947 29326.158203 86.096497 5866.208008 88.039055 3373.752441 91.054108 38954.355469 92.057625 7519.931152 93.069839 101023.53125 94.073196 27711.970703 95.085495 152067.890625 96.088791 51697.339844 97.064796 4844.98291 97.092094 7497.028809 97.10128 20265.875 99.08017 6744.29541 102.894081 3942.087891 105.069878 149542.28125 106.073219 42693.78125 107.07798 7676.787598 107.08548 234649.09375 108.011276 30308.923828 108.088844 71055.632812 109.06459 13398.568359 109.092941 10723.085938 109.101166 113450.625 110.007126 34573.21875 110.104416 37823.035156 111.080185 14470.274414 111.116119 3952.66626 112.120041 4165.294922 117.069756 42644.042969 118.073219 8305.771484 119.077019 7756.844238 119.085556 170853.703125 120.088913 53561.597656 121.065125 6077.944336 121.092888 9715.697266 121.101158 126805.453125 122.104546 45867.671875 123.080574 56124.441406 123.116814 64896.675781 124.083961 14793.913086 124.120193 21374.339844 125.09623 35345.699219 125.123909 4795.501465 126.021965 986989.875 126.099434 8390.824219 127.026283 140539.90625 128.017731 1337348.5 128.026215 150600.609375 129.021042 37429.597656 129.06955 18687.900391 131.085632 124308.296875 132.08902 40008.390625 133.09256 8259.491211 133.101227 148725.015625 134.104568 68078.117188 135.080673 25108.919922 135.107727 11194.391602 135.116791 102881.835938 136.083954 7066.988281 136.120346 38791.042969 137.096054 24870.833984 137.123489 5200.246094 138.099457 5286.337402 141.069733 3058.253662 143.085556 72774.796875 144.088928 35769.875 145.089874 7110.849609 145.101196 190866.515625 146.104568 76279.789062 147.080688 4434.401367 147.108261 10727.239258 147.11702 158834.796875 148.003708 7395.269043 148.120163 66660.203125 149.096039 41314.429688 149.123184 10002.720703 149.13269 44622.5625 150.099625 15667.766602 150.135849 22459.371094 151.111694 14055.291016 155.085312 31510.921875 156.089111 8114.268066 157.101395 163627.09375 158.104538 80880.773438 159.117111 315323.4375 160.120285 132620.640625 161.096176 7514.529785 161.133453 105254.585938 162.100632 6093.641602 162.124344 5271.058105 162.135864 52939.601562 163.112549 30977.902344 163.14917 5493.714844 164.038132 14808.833984 164.115677 13687.612305 164.151901 4575.560547 165.127533 13334.707031 166.03392 15942.071289 169.101212 60177.089844 170.104507 28882.837891 171.117325 129381.234375 172.120529 66551.109375 173.096054 14491.308594 173.133682 73691.585938 174.099976 4722.583008 174.136032 49405.476562 175.112183 44456.65625 175.149597 63120.035156 176.114746 17384.988281 176.151962 26481.650391 177.128708 26560.876953 177.154495 4977.270508 178.130585 13483.210938 181.100876 17401.271484 182.028793 13568.569336 182.104721 6207.250488 183.117004 113554.21875 184.120407 49113.492188 185.096329 56702.851562 185.133224 170467.578125 186.100189 34166.777344 186.136185 90989.75 187.113037 34264.785156 187.149612 71556.109375 188.115051 21528.238281 188.151306 31530.966797 189.127869 41062.710938 189.165878 32041.748047 190.130966 16861.470703 190.166855 17981.65625 191.14444 24561.816406 191.170166 4390.79834 192.146896 6797.012695 194.064453 4645.622559 195.116821 21898.125 196.120316 5398.556152 197.133102 75111.070312 198.136108 42634.726562 199.148376 341462.375 200.15155 195603.09375 200.17038 5509.266113 201.127975 6078.899414 201.134857 5892.282227 201.163269 52230.6875 202.130539 5962.016602 202.167679 35820.515625 203.143646 28496.521484 203.17012 7212.678711 204.14595 12716.654297 207.116928 4548.928223 208.045868 8124.831055 208.063919 190424.390625 209.067368 119157.007812 209.132553 605881.0 210.058685 330541.53125 210.135834 363753.1875 210.156982 5407.749023 211.061935 48420.214844 211.146149 128991.039062 212.152695 69920.179688 213.126541 19748.572266 213.164169 336856.03125 214.134964 5714.631348 214.167282 194844.234375 215.142258 27193.832031 215.173508 65080.308594 216.14621 19062.351562 216.183838 39494.089844 217.158234 6432.336914 217.186737 16751.072266 218.161972 5174.770508 222.079803 4238.162598 222.137299 4491.732422 223.14859 98317.648438 224.075943 16744.880859 224.151718 52657.136719 225.164536 143871.515625 226.167297 76152.492188 227.143402 581046.4375 227.179077 285580.0625 228.146667 320228.78125 228.182129 165004.359375 229.151581 135647.296875 229.186676 54614.601562 230.161377 47454.660156 230.188339 5490.552246 231.164139 25176.904297 232.177002 15052.744141 234.079895 8255.023438 235.082703 4456.670898 235.147964 17706.580078 236.076416 20930.314453 236.151428 17570.898438 237.078278 4317.6875 237.164032 75459.359375 238.091385 7227.071777 238.167374 51799.214844 239.179031 50817.886719 240.184219 24665.191406 241.158539 77154.0625 241.194702 161030.328125 242.161835 36521.289062 242.19809 97367.953125 243.172745 70191.679688 243.201767 39095.851562 244.17836 37215.492188 245.182343 18469.570312 246.192993 5609.39502 247.197037 3785.736328 248.095123 7781.182617 249.098343 18812.933594 249.163483 21897.205078 250.089233 47174.878906 250.166565 20379.240234 251.093216 5480.986816 251.177002 18666.03125 252.10701 5664.644531 252.182785 15860.932617 253.158936 12966.96875 253.194534 28543.916016 254.163132 5050.931641 254.199753 27767.990234 255.174042 50436.765625 255.207245 20749.345703 256.177826 21345.660156 256.212616 13690.712891 257.181427 8187.59082 257.217224 4124.739258 258.189728 4754.228516 260.095764 7697.022949 262.09198 16662.792969 263.114655 6207.290039 263.179077 41283.417969 264.107819 19685.128906 264.183075 23193.369141 265.110291 4129.805664 265.192871 24480.974609 266.197479 6164.85498 267.17392 6171.30957 267.204132 5860.177246 269.188477 12975.694336 275.116333 4597.675781 276.104095 24164.853516 277.194977 41923.769531 278.123779 6604.767578 278.197571 29676.037109 279.206604 19637.539062 280.211853 6769.206055 281.18924 25723.884766 281.223358 17847.492188 282.193054 17537.324219 282.228851 15089.079102 283.200653 13365.570312 283.237732 15944.223633 284.248077 4344.744141 290.124237 7969.955566 291.209686 13766.931641 292.212158 4439.97168 293.225586 43542.441406 294.229919 28295.929688 295.205048 42085.726562 295.240356 86640.3125 296.208496 39491.820312 296.244476 43221.800781 297.211945 18484.199219 297.248413 39424.886719 302.124786 13948.708008 303.139008 4098.294434 304.140137 7193.562012 309.222015 5567.877441 309.25589 43027.375 310.226593 4426.32959 310.259186 29868.083984 311.264008 17255.564453 316.137329 7218.049316 319.24176 571453.0625 320.245148 378359.125 321.248535 311385.46875 322.251251 47474.660156 330.157928 6105.685547 337.252258 1040659.5625 338.255737 737832.0 339.259399 619083.25 340.262207 116052.0625 342.15799 6332.958008 344.173492 4873.297363 352.157318 7290.378418 353.161591 7511.76709 354.158264 33889.605469 355.177979 7518.750977 355.26474 14954.068359 356.171356 33501.871094 356.265564 13288.799805 357.268433 6132.881836 360.057312 4214.18457 368.175507 18300.550781 369.188354 5567.620117 370.189667 22251.669922 384.199615 5721.126953 408.200806 5486.099121 422.222595 18230.505859 446.25885 6647.089355 447.348358 36362.746094 448.348724 13740.467773 462.202454 4499.495605 462.267792 123039.976562 463.270599 102786.976562 464.268463 1864471.0 465.269196 848948.875 466.271088 50319.804688 480.279327 4230.358398 482.279358 111045.65625 483.27948 57088.542969 500.289978 4811.835449 501.291534 3802.098633 539.969055 4205.155762 END IONS BEGIN IONS TITLE=CCMSLIB00013579208 PEPMASS=519.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579208 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579208 SCANS=187 55.018543 3396.070068 55.054928 30667.609375 56.050175 2095.234863 56.058178 2117.852783 57.07056 2625.006348 60.081528 3547.889893 62.060654 2291.348145 65.039268 2706.339844 67.054886 30852.259766 68.058029 2943.976318 69.034096 9425.03418 69.067307 1709.149536 69.070374 18772.775391 70.065598 20246.232422 70.658775 9770.875 71.049828 2743.257812 71.073509 2134.078369 72.081253 11346.549805 76.02253 2033.678101 79.054749 25208.951172 80.057877 3527.976562 81.033646 2359.76416 81.07032 44094.394531 82.065804 2185.814941 82.073875 4475.01416 83.049522 11425.650391 83.085968 10126.103516 84.044739 4306.996094 84.081268 12972.336914 85.028763 2898.391113 85.065155 11910.235352 86.096794 36678.21875 91.054558 34079.75 92.057732 4491.688965 93.070236 55467.226562 94.073448 10230.885742 95.049461 7883.600586 95.085808 50464.28125 96.089256 8225.666016 97.065033 4389.227539 97.101891 2220.030762 104.107346 22282.671875 105.070122 70725.875 105.077278 3203.455811 106.07354 11956.605469 107.049728 2037.216187 107.085747 59335.371094 108.011513 8985.708984 108.088852 12594.649414 109.064781 9592.93457 109.10125 27891.142578 110.007111 4033.427734 110.071472 3690.054443 110.10437 2619.400879 111.044174 8377.548828 111.080635 8458.291992 114.055305 2994.780029 115.075348 1873.455566 117.070137 12628.374023 119.085625 81736.75 120.081421 2663.619385 120.088249 13575.875 120.102531 1657.124023 121.064636 8209.665039 121.101105 38109.769531 122.10479 2651.323486 123.080841 12856.886719 123.117119 7045.356445 124.083321 2143.362793 124.999817 12488.129883 125.060257 1845.294434 125.095917 4040.170166 126.021996 117324.140625 127.026138 14188.779297 128.017715 91840.234375 128.026138 9325.226562 128.061981 2677.442383 129.020676 1883.103027 129.069687 10440.28418 129.102402 6903.89209 131.085541 37488.226562 132.088791 8520.788086 133.064911 3467.560791 133.101166 49692.308594 134.104568 8272.089844 135.080414 10396.060547 135.116791 21211.378906 136.12001 3943.903564 137.045166 1824.615234 137.095779 6726.912109 139.07547 2918.287842 141.070053 2910.801025 142.077133 3442.946045 143.085266 33727.441406 144.089355 8985.454102 145.101089 61557.316406 146.104645 15607.385742 147.080719 2557.630371 147.11676 35647.582031 148.003815 38589.40625 148.12001 11031.979492 149.096085 7744.678223 149.13295 12998.331055 150.099442 1908.487427 151.111694 7546.082031 155.085312 14258.686523 156.091583 7987.534668 157.101181 51746.910156 158.104767 17004.205078 159.08049 2589.279297 159.116943 55410.609375 160.120224 18500.958984 161.095871 8425.27832 161.132782 22450.591797 162.022766 2425.19458 162.136063 3296.896973 163.111694 7256.305664 163.14798 3963.033447 167.086227 1684.11438 168.092331 3328.392578 169.100983 23364.511719 170.106201 11035.821289 171.116638 30859.404297 172.119827 12113.357422 173.095657 2882.335205 173.121017 1803.453979 173.132614 34654.710938 174.135956 8419.806641 175.111664 11962.761719 175.148163 28605.097656 176.151138 4082.741211 177.127441 3937.461426 177.164551 2241.19043 179.048584 2131.824707 181.100784 9942.333984 182.456268 1759.118774 183.116882 31247.146484 184.072952 51376.210938 184.120224 10860.791016 185.095978 10967.804688 185.132568 32324.917969 186.09935 2546.504639 186.135254 12574.673828 187.111191 7249.895508 187.148514 29856.679688 188.151489 7715.147949 189.126785 7159.206055 189.164215 3047.690918 191.107178 2628.494141 191.14238 2977.395752 193.101273 2586.083984 193.158936 3543.830566 195.115829 8185.270996 196.121719 2085.029297 197.132751 14239.783203 198.13588 4298.622559 199.111633 3160.157227 199.148392 36291.992188 200.152069 16530.210938 201.12738 7126.77002 201.16275 8651.709961 203.142426 4381.472656 205.157059 2811.084717 208.063782 15163.569336 209.066696 4047.6521 209.132294 51268.5 210.059494 12975.693359 210.136078 25744.509766 211.149521 18437.222656 212.151459 7359.920898 213.164505 21748.972656 214.166168 13415.487305 215.142471 11877.000977 215.178528 2361.814941 216.182068 2055.993164 217.158249 7637.769531 219.137817 7587.432617 221.153458 8186.70752 223.147858 11406.12207 224.151505 7806.862305 225.162689 8409.164062 226.165878 4142.656738 227.143188 27999.513672 227.17897 17355.919922 228.147308 16272.775391 228.181839 4371.032715 229.155289 3599.152588 231.136948 2532.578613 233.154037 15348.375977 237.163818 3945.02002 238.16745 3078.384277 239.178284 4027.929932 241.158081 3409.589111 241.194641 7208.126465 242.19693 2366.006836 243.17305 2502.028809 244.178101 2449.5 245.152786 7153.566406 247.169754 2493.400146 249.164841 2959.746338 251.179688 2380.952148 253.19278 3019.87207 263.160004 13475.482422 265.193481 2080.437012 282.224213 2120.845459 295.205872 3488.410645 295.23819 6703.643066 309.25531 2197.206787 319.24176 31491.960938 320.244537 19805.943359 321.246307 15300.905273 337.251617 72537.859375 338.255249 65588.867188 339.258667 44300.253906 340.261902 4172.776367 377.266846 9498.538086 391.258942 2568.750488 395.251617 8200.998047 407.297607 2386.992676 417.273926 1925.757935 419.29425 8363.214844 429.271149 1869.012207 435.288055 10696.936523 436.287292 2535.111572 437.304443 10041.638672 438.307556 2127.123535 443.156616 1826.12439 447.288208 4272.899414 453.296082 3042.406738 455.316284 4087.005859 456.308228 3927.312744 457.232025 2360.881592 462.268311 13384.791016 463.269897 99014.742188 464.267761 230426.1875 465.264984 38833.503906 471.310669 3498.717041 475.24646 1804.123047 481.280914 4338.313477 482.283112 22099.554688 483.311707 27856.248047 484.254364 5288.818848 484.31366 9624.901367 501.322144 28393.626953 502.259521 7176.479492 502.323669 8944.818359 518.231262 2328.766113 518.313721 2368.663818 519.227722 2491.362549 519.333496 2970.087646 520.306702 11809.614258 521.271545 7615.905762 END IONS BEGIN IONS TITLE=CCMSLIB00013579209 PEPMASS=519.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 110.0478; sirius atomic difference: 5C, 6H, 2N, 1O; buddy atomic difference: 5C, 6H, 2N, 1O; spectral library match to CCMSLIB00006584560, Gln-gMCA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579209 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579209 SCANS=188 55.054722 4164.171875 55.895786 1410.478638 56.049976 16023.75293 60.044765 2705.318359 67.054596 13237.618164 69.033684 3089.930908 69.070183 6789.200195 69.38398 1814.999512 70.065346 7961.945801 71.049248 2071.630859 71.085709 9911.93457 79.054398 6704.229492 81.069855 19388.185547 83.060417 193194.390625 83.085548 10206.229492 84.044456 334673.15625 84.08078 4377.016602 85.028473 3270.370361 85.047638 7864.375977 85.064743 14202.419922 86.096222 7355.71582 89.059547 2583.503418 91.054169 7339.121582 93.069954 12532.057617 95.048973 2784.347168 95.085434 30328.609375 97.064766 3143.70874 97.101212 10729.549805 99.080406 7392.960449 100.932877 1689.177002 101.070908 149845.5625 102.054901 308666.78125 103.058083 3232.230469 105.069519 7824.275879 107.085457 16985.556641 109.064384 1969.147949 109.101196 15352.294922 111.080383 3162.332275 113.095993 2662.207764 117.069939 2331.468506 119.085533 13555.488281 121.064178 2039.136475 121.101166 15088.758789 123.080055 6896.235352 123.116821 2624.968018 125.095879 13679.005859 129.065735 1019284.25 130.049835 863254.3125 130.06955 26121.017578 131.053543 17194.224609 131.085403 12802.450195 133.064285 2140.558594 133.101105 12488.782227 135.080322 2583.239258 135.11673 10037.120117 136.06192 1956.726074 137.059845 2385.542236 137.096176 7241.862793 139.111877 3163.130615 143.085419 2552.906982 144.065674 2050.243164 145.101303 13560.436523 147.07634 983375.5625 147.11496 13088.648438 148.060715 25020.789062 148.080124 23760.216797 149.096359 2146.859131 149.132629 9086.981445 151.112015 11311.061523 153.091187 2283.709717 155.085648 4504.739746 157.101715 9661.392578 159.116623 39687.773438 161.095551 2338.563232 161.13205 20711.681641 163.112167 6708.557617 163.147263 2449.352295 163.957443 2029.596436 165.091461 2470.36792 165.127258 11577.324219 169.101135 8987.520508 171.117111 7669.597168 172.059647 2004.838013 173.132324 8825.142578 175.096069 2075.197021 175.110947 3959.419189 175.14801 2638.630127 177.127426 7443.927246 181.101791 2678.036377 183.117096 3287.432373 185.132278 10990.400391 187.108932 1938.411011 187.14801 2689.614014 188.035385 2506.913574 189.111954 3206.040771 189.127396 7098.358887 190.071091 2200.680664 190.122498 22651.068359 190.447205 1881.166138 191.14325 7873.419922 195.117188 2891.956787 197.132645 3745.732178 199.148148 11576.984375 201.163696 2869.116699 203.143967 2340.905029 208.133148 84444.296875 209.132172 14075.580078 211.132019 3015.785889 211.148376 34888.59375 213.163651 13448.65332 215.17981 2983.965332 223.148315 8081.944824 225.163788 6882.903809 227.14357 2409.562012 227.179001 3063.661621 229.159302 21425.595703 231.173798 3229.219482 237.163818 37017.703125 239.178925 3087.043457 241.15947 2354.383545 241.194382 1842.019287 243.173859 2299.457275 245.187912 2529.794678 249.163834 3614.753662 251.179413 8704.0625 253.195618 2384.625244 255.174652 26957.837891 263.180298 6118.029785 265.156464 1905.40686 269.18985 10953.696289 281.189178 10946.610352 293.211395 7789.849121 295.204285 3450.752441 309.25766 9149.914062 319.24176 80664.46875 320.244354 11709.839844 337.252106 118327.742188 338.256134 12015.112305 354.279144 7430.188477 355.262817 130942.03125 356.267303 13530.581055 369.1922 3448.133545 372.288177 16612.8125 373.272675 14922.470703 390.299591 7972.859375 438.303528 4417.305176 447.346222 17551.082031 448.348633 4278.422363 456.311127 35077.390625 457.314117 3326.95459 460.358185 2036.558105 466.295868 10088.350586 473.339844 2260.63623 474.324097 11699.241211 475.320709 2252.866455 483.318634 14971.113281 484.306488 40084.945312 485.308899 3210.737793 501.331909 67627.84375 502.317322 76131.195312 503.320374 7566.215332 518.332275 3517.736572 519.343445 276124.0 520.348633 54060.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013579210 PEPMASS=520.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Glu-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579210 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579210 SCANS=189 80.054489 3588.259521 84.044571 5362.368164 84.080879 5661.888184 84.789932 3730.390137 86.060234 7555.564453 86.096359 4678.904297 87.044411 24703.458984 89.060219 293147.375 95.085846 5433.79834 100.238281 3243.767334 100.928955 3085.37915 102.055428 24524.962891 102.066948 3628.929688 107.071404 2961.256348 107.085709 3591.577393 114.055222 81006.0 116.07106 27332.03125 121.101097 3628.413086 129.065262 13602.530273 130.050247 23237.201172 131.069412 15756.313477 132.065613 491024.6875 133.085983 295746.9375 135.116623 5027.146484 147.075272 7449.119141 148.06044 79747.3125 159.115814 5024.657227 175.095596 6579.382324 177.112244 119882.828125 187.146622 3424.270264 199.146332 6029.616211 203.142227 5747.54248 209.131592 7537.802246 213.162003 12933.904297 221.137894 24119.490234 227.140991 6649.57959 227.178253 7589.813477 229.155304 3370.451172 230.10025 6484.458496 239.146774 8307.629883 241.193039 3809.024902 265.162781 7299.711914 283.173035 7824.638672 293.225128 4625.544434 309.188965 7129.20752 309.254456 7284.770996 319.242706 41295.3125 337.252441 104692.039062 355.260925 7113.672852 372.766754 3619.851562 388.281525 21525.300781 415.250641 7761.589844 441.267975 3799.545654 447.341461 4066.90332 459.274536 20478.039062 484.305115 227111.234375 502.313202 80029.492188 502.37616 7688.424316 503.306152 232203.5 510.750977 4017.046631 520.322754 259284.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013579211 PEPMASS=522.396 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 113.1009; buddy atomic difference: 10C, 11H, 1N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579211 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579211 SCANS=190 50.501888 898.575928 59.366074 879.333069 67.05468 6743.645508 68.987389 916.676453 69.033951 1280.659546 70.065514 11338.415039 72.081093 6504.911133 75.146622 1049.894165 81.070114 6855.808594 83.085548 1038.552002 84.081177 8663.298828 86.096695 4320.227051 93.069939 1824.647705 95.08551 4768.439941 97.06424 1404.328735 98.060753 1305.008179 105.070007 1516.401001 107.049461 1508.582886 107.085518 2498.826416 109.101532 4942.147949 115.086807 2707.956787 117.069283 1289.005981 119.085564 2043.502563 120.080788 1516.453857 121.101357 4608.372559 123.080017 1322.881836 123.116722 1451.278931 125.095947 1242.900635 129.1026 2238.621094 130.086365 6757.027832 132.10199 2851.002197 133.101807 1720.862671 135.11705 4490.297852 137.059723 27008.488281 138.063065 1942.979614 141.573074 1400.624756 145.101166 1545.489014 147.080536 1127.844604 147.115189 2476.786377 149.132156 1597.465454 150.091827 6219.662109 151.075226 8944.895508 151.112045 1502.624512 156.726105 1122.731689 157.101685 1875.313965 159.116867 5555.091309 160.051895 1272.421021 161.133469 1637.745361 163.112305 1353.602783 173.132324 1290.416382 175.0755 7344.230957 175.147888 1701.656738 187.11171 1428.772827 197.129074 2005.592041 199.075256 2085.363281 199.147247 1442.770386 209.133926 1722.323608 213.163635 1462.061401 243.065247 2727.679688 277.216339 1762.022461 319.24057 2096.474121 337.248688 1532.533447 342.243866 1918.950928 425.354279 5702.821777 439.293854 13689.636719 447.34198 1496.976318 451.331329 5315.968262 485.375214 1735.703857 503.172699 1275.187134 503.385986 1281.312256 504.383545 1851.530273 505.324188 1869.492798 521.398682 9269.006836 522.398071 6841.217773 523.333252 1998.22522 END IONS BEGIN IONS TITLE=CCMSLIB00013579212 PEPMASS=521.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 112.098; sirius atomic difference: 6C, 12H, 2N; buddy atomic difference: 6C, 12H, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579212 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579212 SCANS=191 53.50938 6967.327148 70.065002 64651.847656 72.044479 13202.731445 72.080765 370926.6875 79.05452 10539.802734 81.069862 36007.25 85.064606 28770.597656 95.085571 17694.015625 105.069626 31066.810547 107.08532 45877.058594 109.10096 32130.947266 112.075592 129910.085938 113.10717 152606.78125 114.091286 2001792.75 117.069496 9761.249023 119.085609 41668.925781 121.100876 47752.796875 123.079971 29583.367188 123.117111 15804.854492 125.096107 36282.578125 126.020981 8981.689453 128.1073 11543.470703 131.117783 6189203.0 133.100998 49687.070312 135.117172 52640.757812 141.470581 7200.059082 143.086166 14100.237305 145.101196 44378.039062 146.993073 9344.038086 147.116257 71233.203125 149.132858 8440.40625 151.111938 14039.563477 153.488602 9271.235352 154.122299 14356.839844 155.085205 8046.243652 157.099609 40792.800781 159.116562 130223.53125 161.095917 8626.079102 161.131866 62612.921875 163.148071 7226.635254 165.128021 9676.868164 169.133362 57306.746094 171.116455 34120.933594 173.131363 32739.941406 175.111633 37628.25 175.147949 32904.226562 177.12767 10755.006836 183.117065 15976.904297 185.129745 108708.328125 187.111343 26242.123047 187.148163 29305.666016 189.127274 60245.863281 191.141434 11782.97168 197.131409 26963.679688 199.147446 106419.828125 201.163757 53604.902344 203.142868 34600.878906 209.132309 213734.0625 211.146652 80966.859375 213.160156 834974.3125 215.142731 10854.40625 215.179642 17529.386719 217.157867 32480.800781 223.14798 98515.640625 225.163651 64730.558594 227.143051 217810.640625 227.178604 171014.265625 229.158203 90483.320312 231.173904 109510.890625 237.16394 62224.558594 239.178284 53641.691406 241.158279 116171.257812 241.193665 120835.875 243.173264 60727.464844 245.189804 49222.65625 249.163773 10802.123047 251.179581 11375.78418 253.16597 10988.305664 253.190338 92403.179688 255.173965 93434.304688 255.206375 59769.046875 259.20575 9783.279297 263.179443 28672.269531 265.190857 13931.788086 267.173706 15475.101562 267.206879 73237.296875 269.191833 12599.560547 269.221222 16865.109375 277.194794 18329.691406 279.206543 59666.152344 281.190216 11127.273438 281.221405 29573.898438 293.224487 60039.261719 295.204437 68602.609375 295.240753 75563.171875 305.222076 14688.494141 307.237213 54136.164062 309.223145 20431.115234 309.256592 53721.261719 313.217346 10781.542969 313.251953 16154.576172 314.245667 9253.429688 319.241272 676798.5625 321.252777 49069.980469 333.252838 40163.996094 337.251892 1641078.25 345.253662 16028.419922 347.268219 15832.15918 355.262726 176830.21875 357.253021 17160.779297 359.267303 73611.984375 361.28476 30007.587891 371.269409 42683.339844 373.283783 43823.6875 387.299988 9761.34082 407.340759 62241.238281 408.325439 278213.875 425.351868 205703.34375 426.336334 10334.285156 430.092621 7915.23877 432.529175 8767.790039 449.350983 103690.59375 467.362518 3271186.75 478.113037 9438.007812 485.372925 654822.1875 503.31488 7444.212402 503.383606 45113.339844 528.319641 10110.868164 END IONS BEGIN IONS TITLE=CCMSLIB00013579213 PEPMASS=522.29 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579213 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579213 SCANS=192 54.873108 1069.303467 55.177448 1030.997681 55.749683 1144.70459 56.049999 1107.519653 81.069923 2106.832031 86.096657 6185.11377 95.085594 2853.110107 104.052757 8161.717285 105.069611 1570.388672 107.085678 1992.977051 116.23912 1365.846558 119.085983 1620.031372 126.021866 13333.87207 130.969345 1283.121704 132.102249 6963.044434 133.031708 4824.745605 135.116776 1848.830444 147.117599 1972.370239 148.003967 67891.609375 150.058395 15725.195312 159.117264 1268.694458 161.132721 2174.873047 165.091095 7476.198242 173.132492 1685.949463 191.839523 1395.347168 199.148361 1802.625 201.164551 2239.658447 209.133179 3072.314453 211.150146 1289.29541 213.163834 2256.63916 227.143021 2072.005615 231.942474 1493.969238 232.10025 2305.349854 248.304581 1603.121216 319.242981 7244.494141 337.251953 9710.383789 379.266907 1609.401489 397.272919 6298.708984 486.255127 13036.870117 487.264984 1708.620483 504.276123 8386.209961 522.276978 1887.205444 END IONS BEGIN IONS TITLE=CCMSLIB00013579214 PEPMASS=522.291 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 112.9956; sirius atomic difference: 1C, -1H, 5N, 2O; buddy atomic difference: 4C, 3H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579214 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579214 SCANS=193 50.335316 1199.055176 53.595654 1268.213135 55.054794 7441.287109 59.049667 8692.219727 67.05455 7435.80957 69.033791 258421.0 69.070259 5881.552734 70.037292 2152.181885 71.085831 2000.764282 72.081177 1800.694946 74.096725 1893.684326 79.05442 3026.079346 79.760269 1543.47522 81.070023 12787.754883 83.049232 81661.679688 83.054024 3182.397949 83.085548 2623.497559 84.044228 2276.059814 85.064758 7686.178223 86.096519 115679.25 87.044083 38830.554688 89.972412 1440.19751 91.054352 3514.224121 93.069954 8688.829102 95.08548 13989.098633 97.064758 2043.693115 97.1008 1712.933105 98.060059 1575.21106 100.111832 2973.755615 101.059669 45661.011719 105.05452 3790.784912 105.069847 11441.850586 107.085449 15338.87207 109.065163 1450.207397 109.101227 11335.599609 111.079971 1875.020386 115.075485 14807.280273 119.070251 21021.345703 119.085686 8919.78125 121.064674 2117.125977 121.100891 11928.848633 121.680138 1412.340454 123.080734 3378.521729 123.116722 7386.032227 125.096306 6558.647461 126.054901 3273.969727 128.107056 6317.960938 130.086426 1745.164062 131.085709 7930.837891 132.101974 161374.359375 133.085709 2451.833984 133.100906 11890.212891 135.080048 1992.815796 135.11673 8791.905273 137.095917 3064.932129 138.054901 2053.471191 139.075958 1653.045654 141.070572 1568.789429 143.085388 3179.876221 145.101227 10077.22168 147.117126 12779.079102 149.096527 6272.658691 149.132645 2994.669189 151.112549 1862.042847 155.070404 95283.507812 155.08313 3686.465332 156.102066 2291.594238 157.101532 9755.391602 159.116531 17691.132812 161.095169 1785.15686 161.132385 11260.355469 163.111786 2063.227783 163.14856 1732.074829 168.138657 3106.510742 169.072586 2958.975342 169.086227 50919.769531 169.100739 5354.197266 171.116714 10334.072266 172.939148 1462.636597 173.080902 26366.673828 173.132812 8524.310547 175.111893 6733.500488 175.148605 2701.380127 183.116241 3649.62207 185.132416 9461.519531 187.096741 24807.757812 187.111664 5028.200195 187.148468 2996.561035 191.091339 6621.087402 195.117218 1842.72168 197.132004 2458.308838 199.14772 19715.183594 201.112137 8607.862305 201.164124 6904.441406 205.106766 18633.607422 209.132751 46009.417969 211.148636 15151.106445 213.12825 2979.112061 213.163727 26784.525391 214.14418 30488.914062 215.179825 3252.593018 219.123306 11469.570312 223.148056 9474.261719 225.16362 12460.46582 227.143158 31848.634766 227.178284 18709.894531 229.158966 6596.129395 235.148453 1658.314819 237.16423 8096.106934 239.17897 8325.984375 241.108002 6231.131348 241.157822 6274.120605 241.19545 7599.522949 243.174347 3156.274902 245.188004 1987.622681 253.157364 1862.744385 255.122498 10262.219727 255.174454 9000.228516 259.118042 14571.289062 263.177551 1487.776123 273.132233 22611.681641 281.191895 2045.444458 287.149048 9400.516602 289.179626 1680.886963 291.143982 8306.197266 293.22522 8208.970703 295.20401 8642.851562 295.241882 6815.817383 305.15799 18933.746094 309.2565 3450.849854 319.241913 70747.257812 320.246979 2278.385742 337.252197 122848.867188 338.255493 6991.076172 359.171539 6683.019043 373.186676 2863.757812 374.275635 2200.582031 391.198181 9877.902344 422.340454 3251.423584 447.346893 9136.578125 448.351227 3276.251953 450.337128 2090.553467 468.347351 158581.78125 469.34903 10299.620117 486.356659 21844.371094 492.405731 29606.308594 493.408112 9574.121094 521.304321 2302.181885 522.288696 9930.575195 523.290527 1974.987549 END IONS BEGIN IONS TITLE=CCMSLIB00013579215 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579215 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579215 SCANS=194 52.334515 1206.755127 55.054752 5952.205566 58.041626 1378.194458 58.387371 1171.186157 66.519135 1247.964722 67.006409 1374.640625 67.054504 7657.077637 69.033813 1662.095825 69.070206 6838.849609 70.065399 19282.148438 71.049393 3585.139404 72.081062 5988.265137 73.028671 6958.770996 73.065079 2118.042236 79.054352 3639.26416 80.049881 1881.606323 80.054466 5853.536621 81.033661 9632.080078 81.069901 20031.640625 82.065239 1537.495361 83.049255 12536.477539 83.085625 3684.746582 84.080849 55559.871094 85.028351 6882.910645 85.06488 11874.473633 86.096489 64996.996094 86.101578 3300.265625 87.044113 10355.394531 89.059654 35936.457031 91.053925 2139.723877 93.069931 16434.535156 95.085533 18395.476562 97.028427 3568.286133 97.064758 2947.361084 99.043655 1995.632568 99.080307 3569.180664 102.067421 2058.327393 103.122864 10078.435547 105.069916 9025.364258 105.10257 1399.694824 107.085289 16761.359375 108.089409 1815.720825 109.064667 2472.710449 109.101318 12494.317383 111.043991 3407.331299 111.080521 8088.932129 113.095947 2503.349121 116.070564 39710.296875 118.086472 10670.639648 119.085434 14090.835938 121.064857 7960.915527 121.10128 13831.724609 123.080147 5560.361328 123.11676 3173.094971 125.096092 6031.881836 127.038918 6217.589355 128.15477 1393.658203 131.085526 10015.945312 132.101837 37053.292969 133.085831 21852.626953 133.101059 16110.4375 135.079941 5026.289551 135.116821 9213.320312 137.060318 2769.113525 137.096146 2958.023438 139.075638 2217.746826 139.111725 2119.203369 141.09079 1913.014771 143.085449 2804.59375 143.107025 2055.653564 145.049332 2869.957275 145.101288 16034.62207 147.116806 16627.564453 149.095901 3257.026123 149.132553 7047.881348 151.074936 2836.27002 151.111786 6527.943848 157.087021 1619.388916 157.101196 7678.864258 159.116898 12214.910156 160.12001 3127.271973 161.132278 9368.237305 163.111435 3469.806152 163.148254 1833.008301 164.106735 30723.060547 165.091019 16455.5 165.127029 2899.651123 169.100052 2237.281738 171.116486 6602.532227 173.132523 3580.57373 175.111938 5837.647461 175.14772 3393.525146 177.112274 6889.867676 179.070953 1858.59082 181.09877 2214.884766 181.133759 31614.849609 183.116714 3011.47876 185.132141 5744.234375 187.110794 2359.825928 187.147888 7717.379883 189.127686 2364.623291 189.163345 1906.040161 191.1064 5737.477539 191.142883 2511.214111 193.122192 9290.455078 194.117889 7019.354004 195.118835 1950.004272 197.132202 8299.306641 199.148148 7140.746094 201.16301 3148.117676 203.10704 3086.972656 203.144257 1949.927612 205.12233 9865.033203 207.138428 2447.623047 209.132065 8747.289062 211.148224 3407.630859 212.12883 6300.010742 213.123367 10070.576172 213.163742 10278.277344 214.144211 2936.458984 215.143295 2138.55127 215.180283 1993.660278 217.158142 1680.402466 221.115417 1906.032104 221.136032 2093.978516 223.150101 2355.220459 225.163574 3006.251953 227.142914 9047.123047 227.180298 2530.03833 229.156845 10944.786133 231.13768 2043.512817 235.148453 3160.5354 239.180145 2681.944336 241.157883 2272.8479 241.19455 2142.06665 243.138321 25708.78125 244.140594 2479.616455 245.048721 2517.586914 245.154114 3251.293701 247.166595 8174.779297 248.168304 1629.641602 253.158768 3368.843018 253.194717 1821.19873 255.174118 2225.796875 257.155884 1629.583862 265.176849 5998.645508 271.167572 10200.12207 295.242065 2073.131348 307.241455 17337.458984 308.244476 1999.486206 317.226318 5834.9375 319.241852 11891.225586 325.199951 2061.955811 325.253723 1960.07251 335.236938 21224.169922 336.238586 9173.051758 337.251251 29261.505859 353.247284 63867.027344 354.250549 12684.352539 357.278625 2265.359375 369.24353 3527.14917 371.257599 21676.527344 372.260071 2818.74292 389.268982 10179.641602 447.345825 3068.289307 448.349335 2014.867798 468.346069 28815.183594 469.348511 2922.709229 486.362122 2729.841553 503.336975 1621.404419 521.335083 16006.617188 522.331238 8828.416016 522.383789 1744.309692 523.278564 3376.572021 601.331604 2264.056396 637.356689 3030.641846 810.829041 1642.305054 824.555054 1948.176514 END IONS BEGIN IONS TITLE=CCMSLIB00013579216 PEPMASS=522.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 113.0463; buddy atomic difference: 5C, 7H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579216 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579216 SCANS=195 55.018295 1789.63916 55.054771 12450.887695 56.04998 4286.148926 57.034088 3145.261963 57.070278 3316.03125 57.627678 1560.25354 59.049721 2399.223877 61.480621 1771.535767 66.586105 1562.663208 66.829285 1637.792725 67.054504 36389.75 69.033737 13439.839844 69.070259 17011.320312 69.790016 1720.513184 70.065361 3939.438232 71.049423 7916.313477 73.028656 4448.747559 73.065079 2763.067383 76.937813 1732.343628 78.064911 1769.950928 79.054253 22971.824219 81.033234 4122.615234 81.069992 84684.8125 83.049232 9449.958008 83.085609 23147.84375 84.044456 317267.625 84.080772 3702.579834 85.028481 10070.03125 85.047813 8427.117188 85.064911 32109.964844 86.096451 432659.75 87.044083 8190.486816 87.09977 8641.305664 89.059669 42577.660156 90.063278 2335.331787 91.054222 19231.958984 93.069824 56605.648438 95.048813 5837.433105 95.085442 85599.929688 96.088707 2916.660156 97.064842 9730.370117 97.101074 14015.916992 99.043709 13524.586914 99.080635 8403.100586 101.059769 13307.128906 102.054901 259196.625 103.058342 2678.716553 105.069748 50830.195312 107.085472 79895.203125 108.088799 2323.608398 109.064789 2882.672363 109.101128 50448.492188 109.206505 1980.256348 111.080437 17956.308594 112.075294 2710.836182 113.095963 3740.057617 115.075241 4230.57666 119.085419 60911.078125 120.088951 4699.770996 121.064888 7664.403809 121.101097 62600.316406 122.104805 2569.398926 123.08046 17947.714844 123.116661 27216.986328 124.075378 2299.273926 125.096077 18782.517578 126.022125 3153.248291 127.075653 2141.068848 127.112114 2599.415283 129.069092 2601.842285 130.049866 598635.3125 131.033936 7673.84375 131.053101 11932.823242 131.085373 40823.953125 131.593704 1931.716187 132.101852 536354.875 133.086014 14421.052734 133.100677 59489.691406 134.104675 3899.086182 135.080154 3449.947266 135.116867 65339.847656 137.095703 14127.210938 138.197464 2100.796875 139.111526 4310.64209 140.106705 3001.949951 143.085495 25426.529297 144.089401 3722.436523 145.101196 53005.121094 146.10408 3504.218506 147.116791 80500.632812 148.060379 2041302.25 149.064148 47330.113281 149.096222 14820.033203 149.132507 46323.960938 150.135712 2098.522705 151.111481 10407.859375 153.090683 2440.496582 155.085556 11438.722656 155.105896 2211.717285 157.101135 38803.757812 158.104919 2236.457764 159.104446 3219.496826 159.116791 71345.023438 160.120026 2780.427246 161.096298 8200.179688 161.132446 74501.539062 162.136444 4135.51416 163.111923 17197.712891 163.147842 21632.15625 165.091202 4190.291504 165.127319 11204.948242 167.106766 2227.758301 168.138123 27894.576172 169.101212 20221.683594 170.117844 9279.230469 171.116974 26728.095703 173.096451 4288.966309 173.132401 32138.539062 175.111694 16393.154297 175.14798 55466.203125 177.113098 4636.797852 177.12738 16333.65918 177.163025 3934.063232 181.100967 3836.173828 181.122482 12729.425781 182.724213 2003.05835 183.101807 2632.869629 183.116745 21388.587891 183.140106 2707.612549 185.095444 2940.52832 185.132172 37228.820312 186.136612 2397.106201 187.111786 10873.185547 187.147797 35866.328125 189.126968 14563.147461 189.163696 33711.199219 190.167847 2258.879883 191.106827 2444.134033 191.143768 11454.751953 193.122223 13155.496094 195.116699 10692.734375 195.137756 23034.785156 197.132553 17663.757812 199.148132 53895.214844 200.151291 3725.541504 201.127838 4200.939453 201.163681 45157.214844 203.14238 16622.4375 203.180389 14540.801758 204.147171 9174.398438 205.157822 7617.542969 207.138031 7872.454102 208.168732 2628.394043 209.132507 148588.484375 209.151215 6498.788574 210.135666 10339.321289 211.148392 48227.640625 213.127274 7719.401367 213.163803 90479.125 214.143829 86718.867188 214.164688 5313.8125 215.144257 9828.563477 215.179306 36521.015625 217.159637 7771.302734 217.196609 4744.50293 221.153763 15082.726562 223.148193 32268.798828 225.164169 35680.816406 227.143234 109368.90625 227.178528 55332.042969 228.145035 4048.223389 228.181 2905.071289 229.158798 28610.164062 229.194077 19187.474609 231.174088 10569.857422 235.148712 2399.610352 235.169571 6916.405273 237.164032 26514.310547 239.179199 22059.828125 241.158005 22216.771484 241.195175 27375.65625 243.173615 16473.880859 243.210526 9492.029297 247.168594 21628.517578 247.203491 2686.787109 249.163742 8457.263672 249.185608 4232.155273 251.179581 10394.907227 253.157806 2144.594971 253.195374 9410.120117 254.173325 9373.688477 254.198761 2922.337402 255.174057 22305.283203 255.210632 3303.989746 257.191376 2606.11499 257.227112 3932.01416 261.184753 4690.676758 263.158936 3076.570312 263.179321 10621.364258 264.167877 12142.53418 265.169434 3704.627197 265.197083 5979.69873 266.175232 2593.640625 267.210693 2631.656494 268.189941 2431.252441 269.189697 4812.848633 271.204437 2349.675293 275.200348 23913.039062 277.193939 17444.884766 279.210419 8205.535156 280.191589 3036.876709 281.190308 8386.260742 283.206238 3118.315918 289.216522 3196.396484 291.209503 2497.031738 293.226562 22428.210938 295.205536 20538.425781 295.241608 24068.802734 296.208344 2113.737549 301.217438 2235.911377 306.203552 2370.16333 309.224792 2763.049805 309.256287 18765.814453 319.24176 185692.09375 320.24527 12483.573242 321.255615 3451.487061 324.189209 4709.855957 325.195099 3043.774658 335.236816 2759.653564 337.252106 340648.0625 338.255981 28435.507812 339.268158 3525.415039 355.263062 12172.84082 357.278595 147031.265625 358.241028 2460.093506 358.279083 15230.086914 360.25351 2661.538086 375.143036 13336.005859 422.341919 12203.775391 445.292847 2416.008545 447.346313 24653.105469 448.349335 8430.641602 450.33606 7507.310547 456.60321 2146.920166 468.347046 341911.96875 469.350037 51087.214844 486.358398 40708.019531 487.356537 4004.397217 504.330017 34605.707031 505.333618 2866.587158 521.320435 89671.398438 521.400757 7697.961914 522.324036 32400.214844 523.157349 7263.666992 523.324707 45062.613281 END IONS BEGIN IONS TITLE=CCMSLIB00013579217 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 113.0829; sirius atomic difference: 6C, 11H, 1N, 1O; buddy atomic difference: 6C, 11H, 1N, 1O; spectral library match to CCMSLIB00006582263, Ile/Leu-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579217 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579217 SCANS=196 50.113194 4907.850586 50.283779 4759.446777 53.562172 6622.100586 53.916306 5543.015625 55.054684 31037.492188 55.240288 5882.018555 55.289494 6991.628906 57.070328 8071.891602 58.384762 5807.641113 58.799351 6323.544434 59.906544 4647.474121 61.722275 4595.544922 66.384842 6399.090332 67.054504 43228.207031 67.094543 5828.810059 67.465691 5412.435547 69.070129 118342.171875 71.024979 5275.741699 72.57431 5364.686035 74.387825 5375.781738 75.036232 5388.675293 75.092224 5188.805176 76.275131 5269.853027 77.815819 5275.622559 79.05439 46024.785156 81.069992 154938.1875 81.456558 7040.287598 83.085587 43369.640625 83.518982 6206.486328 83.588242 5492.842773 85.064835 121861.414062 86.096458 3134639.25 87.09977 57315.367188 88.112061 31713.207031 91.054161 43760.453125 91.496117 6903.009277 91.924812 8520.674805 93.069862 110022.445312 95.085472 170124.796875 96.923019 6098.441895 97.064819 8714.967773 97.101151 10053.741211 98.44899 5971.763672 100.075607 15608.055664 100.079201 5593.977051 105.069847 131574.234375 107.085449 214872.390625 108.08873 12052.432617 109.101135 140330.984375 109.860291 6001.94043 111.080353 13807.290039 115.593506 6461.112793 117.069725 30655.6875 119.085449 174759.125 121.101089 124953.554688 123.080414 48814.4375 123.116745 68316.851562 125.095955 53101.609375 126.675697 6689.639648 129.069809 12112.660156 131.085419 126318.15625 132.101807 3038626.75 133.098755 10518.620117 133.101105 151500.625 133.105103 72456.007812 134.946045 6343.688965 135.116699 78456.085938 137.096024 37369.304688 139.033768 6277.635254 140.106964 46858.054688 143.08548 103228.289062 143.877075 6090.166992 144.852676 7147.415527 145.101105 185790.546875 146.10466 9134.183594 146.710358 6603.844727 147.116714 178992.296875 149.095963 38255.710938 149.132416 39713.023438 151.111801 8155.785645 155.085571 57234.667969 156.228897 7412.8125 157.101105 168149.3125 159.116776 263102.5625 161.132431 110602.507812 163.111649 27199.955078 163.14801 14940.826172 165.499619 7368.670898 165.972992 6745.428223 168.101791 7399.246582 168.138229 187886.375 169.10112 78626.585938 170.117416 81335.585938 170.184753 7246.057617 171.11676 144086.21875 173.096054 9306.216797 173.132431 86489.703125 175.111771 53106.679688 175.14801 45776.265625 176.326385 6699.35498 177.127335 50090.476562 181.100983 28740.173828 183.11673 124117.078125 185.096191 24777.794922 185.132324 138705.296875 187.111694 37984.984375 187.147964 78275.046875 189.12735 51092.078125 189.163589 38110.742188 191.143021 8963.258789 194.153732 9378.234375 195.116776 32899.800781 197.132355 80667.671875 199.147964 261036.171875 200.151337 36001.871094 201.127441 11028.751953 201.163544 110479.492188 203.142975 39939.636719 208.169495 29952.556641 209.132401 785966.4375 210.135712 12890.78418 211.148026 184664.578125 212.151245 8067.040527 213.127151 11057.954102 213.163651 428935.90625 214.143646 436679.5625 214.167084 36763.894531 215.142838 15336.435547 215.179352 58557.195312 215.86351 8487.026367 217.158813 12712.293945 219.022827 6311.094238 220.169342 13157.276367 223.148041 123955.882812 225.12738 10287.045898 225.163742 182276.078125 227.14299 510339.3125 227.179352 259758.046875 228.146408 27158.517578 228.159241 15692.383789 228.182587 11677.066406 229.158508 127407.351562 231.173996 30860.160156 232.177292 7098.05957 235.148087 31907.224609 237.163589 121066.539062 238.166809 7832.561523 239.179352 78018.976562 240.159058 10751.473633 241.158524 72112.960938 241.194962 126696.40625 243.174194 74723.273438 245.153488 9190.286133 245.189636 8430.724609 249.163574 56648.261719 251.179001 43501.304688 253.158478 8737.374023 253.194565 62378.976562 254.1745 45256.988281 255.174072 100391.625 255.21106 8088.190918 256.177185 8568.625 257.189423 9153.588867 263.178955 89478.179688 265.194855 13464.920898 266.174591 25401.283203 267.174225 10613.389648 268.19046 29087.404297 269.189606 8471.748047 277.194702 43600.207031 279.210571 7299.16748 280.190216 12805.981445 281.189514 34002.789062 293.225769 118510.398438 294.20578 10417.275391 295.205048 108991.46875 295.241394 104354.8125 296.208435 8478.300781 306.205963 24946.082031 309.22052 9604.796875 309.256958 87385.078125 311.236633 9468.485352 319.241669 929428.125 320.244934 92547.015625 322.237701 7647.734863 334.236572 9809.62793 337.252197 1517587.25 338.255554 181371.875 348.252869 8468.438477 355.262787 64373.289062 360.253143 10195.130859 372.252747 15706.266602 374.269043 12662.532227 422.341705 126756.507812 423.345001 10390.145508 450.337036 31932.001953 451.962463 7588.124512 468.346985 1426033.0 469.120941 7260.158203 469.350342 203841.921875 480.485962 8131.246094 486.357483 141221.78125 487.36026 25710.896484 504.369324 11518.443359 510.988647 7329.023438 END IONS BEGIN IONS TITLE=CCMSLIB00013579218 PEPMASS=522.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 113.0829; sirius atomic difference: 6C, 11H, 1N, 1O; buddy atomic difference: 6C, 11H, 1N, 1O; spectral library match to CCMSLIB00006582263, Ile/Leu-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579218 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579218 SCANS=197 53.687294 1336.424072 55.05476 11230.294922 56.049671 2036.284546 57.033886 1520.423218 57.070282 3378.685547 59.04953 1950.931885 63.626404 1540.723145 67.054428 17089.369141 67.565529 1591.923828 69.033722 33813.828125 69.070045 7026.214355 71.049271 5824.179688 73.028717 3141.476807 73.064941 1837.51001 76.039703 1590.821411 79.054314 10002.679688 81.03363 3158.414795 81.069916 36807.707031 83.049164 3973.255127 83.08564 10932.633789 84.044418 174007.359375 85.02829 9216.436523 85.047745 2555.40918 85.064781 10859.363281 86.09642 100542.867188 87.044205 11773.821289 89.059708 39071.179688 91.054123 13812.443359 93.069855 26965.039062 95.049164 7249.192871 95.085434 42847.6875 97.064934 3125.867432 97.101051 3521.496094 99.043892 7835.062988 102.05484 130754.84375 103.039017 1705.542847 103.058418 1822.787598 105.069794 28710.1875 107.085396 25244.632812 109.064758 2182.450195 109.101173 26463.519531 111.080482 3930.771729 113.095985 2456.876953 117.069733 9135.993164 118.073586 1947.31543 119.08535 22446.003906 120.089241 2309.340576 121.064384 2725.485107 121.101089 31722.326172 123.080231 7852.727539 123.116974 11436.498047 125.096031 3863.597656 129.054428 3209.474365 129.069183 2910.728027 130.049774 330684.90625 131.053406 3926.018311 131.085602 15243.927734 132.101746 137167.53125 133.064224 2555.007324 133.085938 22898.111328 133.100891 27481.455078 133.673279 1865.213501 134.104553 3969.944092 135.080399 2988.148438 135.116623 33506.511719 135.769516 1805.84314 137.09584 6287.593262 137.131989 2173.534668 143.08551 16945.853516 143.095261 2223.712158 144.08873 7303.839844 145.091156 2393.187744 145.101196 30105.464844 146.104355 8761.414062 147.080246 3338.186279 147.116776 29272.613281 148.060287 960735.1875 148.119827 5805.92334 149.063965 23829.382812 149.09581 2872.102295 149.132492 23058.238281 151.11145 2967.586182 155.084503 1914.244873 157.101196 16250.212891 157.121643 1546.931396 158.104614 3099.368652 159.116837 26086.291016 160.120209 2594.032227 161.096329 2421.512695 161.132492 41912.757812 162.1353 3620.457031 163.11174 3894.179443 163.147964 11341.958008 165.091278 2574.321533 165.128555 1921.90332 165.930527 1519.621216 167.10672 2209.448486 168.137802 3399.843262 169.100723 2463.074707 171.116776 8655.536133 171.138153 6904.633301 173.131989 11254.908203 175.111191 3072.3396 175.147858 28117.273438 177.112457 3472.648438 177.126801 6023.114746 177.163849 3028.824951 181.122162 2209.217773 183.116379 4041.251221 185.132385 29732.34375 186.135803 21684.875 187.148575 13988.979492 189.126877 2288.733887 189.163345 9397.21875 191.142532 13664.890625 191.643448 2062.229248 193.121933 8154.859863 195.137665 7682.568359 197.133575 3472.864502 199.147934 14552.077148 201.127563 2443.576904 201.163971 20690.064453 203.142548 19597.78125 203.178833 6676.932617 204.146454 20378.449219 205.159302 17599.183594 207.137665 6917.973145 209.132446 40503.019531 211.148209 15871.904297 213.163803 26123.083984 214.143906 18433.796875 215.179306 19982.46875 217.157349 1780.901978 217.194977 2054.818848 221.153961 8672.12793 222.156723 2743.849121 223.148148 4000.931152 225.163788 12892.230469 225.183792 1957.434937 227.143066 20162.261719 227.178238 15155.256836 229.158066 9206.374023 229.194214 3385.754883 231.173798 2552.053223 237.164459 3675.901611 239.178955 7014.747559 241.158966 3018.157227 241.195602 7006.48584 243.173157 2834.169678 243.210464 2296.447754 247.169006 13347.549805 251.178955 3021.043213 253.194229 3981.314941 255.174454 4104.879883 257.227112 1955.756592 261.183716 2030.4375 264.166443 4113.36377 275.199768 13123.760742 277.19342 2097.72998 281.224548 2909.754883 290.155731 1945.177124 293.225067 7019.978027 295.207855 4618.297363 295.241425 6382.432617 309.256409 2688.126953 319.24118 50826.066406 320.245026 3995.127441 321.255066 3821.666504 324.188019 7543.615723 325.19516 2176.844971 337.252045 88484.210938 338.255371 7986.601074 355.265625 2605.9021 357.278503 63908.570312 358.283203 3788.849121 422.339417 3092.263184 431.116821 1797.793091 447.346771 15620.821289 448.349304 6544.300293 450.342224 1903.317017 452.316101 9090.746094 468.347046 93620.867188 469.347931 7514.96582 470.324371 6084.728516 486.35849 8531.907227 504.325378 16280.625 521.317078 16478.263672 522.3349 8521.532227 END IONS BEGIN IONS TITLE=CCMSLIB00013579219 PEPMASS=522.396 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 113.1009; buddy atomic difference: 10C, 11H, 1N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579219 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579219 SCANS=198 50.501888 898.575928 59.366074 879.333069 67.05468 6743.645508 68.987389 916.676453 69.033951 1280.659546 70.065514 11338.415039 72.081093 6504.911133 75.146622 1049.894165 81.070114 6855.808594 83.085548 1038.552002 84.081177 8663.298828 86.096695 4320.227051 93.069939 1824.647705 95.08551 4768.439941 97.06424 1404.328735 98.060753 1305.008179 105.070007 1516.401001 107.049461 1508.582886 107.085518 2498.826416 109.101532 4942.147949 115.086807 2707.956787 117.069283 1289.005981 119.085564 2043.502563 120.080788 1516.453857 121.101357 4608.372559 123.080017 1322.881836 123.116722 1451.278931 125.095947 1242.900635 129.1026 2238.621094 130.086365 6757.027832 132.10199 2851.002197 133.101807 1720.862671 135.11705 4490.297852 137.059723 27008.488281 138.063065 1942.979614 141.573074 1400.624756 145.101166 1545.489014 147.080536 1127.844604 147.115189 2476.786377 149.132156 1597.465454 150.091827 6219.662109 151.075226 8944.895508 151.112045 1502.624512 156.726105 1122.731689 157.101685 1875.313965 159.116867 5555.091309 160.051895 1272.421021 161.133469 1637.745361 163.112305 1353.602783 173.132324 1290.416382 175.0755 7344.230957 175.147888 1701.656738 187.11171 1428.772827 197.129074 2005.592041 199.075256 2085.363281 199.147247 1442.770386 209.133926 1722.323608 213.163635 1462.061401 243.065247 2727.679688 277.216339 1762.022461 319.24057 2096.474121 337.248688 1532.533447 342.243866 1918.950928 425.354279 5702.821777 439.293854 13689.636719 447.34198 1496.976318 451.331329 5315.968262 485.375214 1735.703857 503.172699 1275.187134 503.385986 1281.312256 504.383545 1851.530273 505.324188 1869.492798 521.398682 9269.006836 522.398071 6841.217773 523.333252 1998.22522 END IONS BEGIN IONS TITLE=CCMSLIB00013579220 PEPMASS=685.373 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 276.0779; sirius atomic difference: 10C, 16H, 2N, 5O, 1S; buddy atomic difference: 14C, 8H, 6N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579220 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579220 SCANS=199 52.439186 1654.562378 55.018383 2503.743408 55.054714 11640.604492 56.047264 3418.21875 56.049938 84218.359375 57.034103 1986.043823 67.05455 13620.638672 69.033806 3517.73584 69.070175 4385.224121 70.065529 8178.616211 70.821243 1753.996948 71.049423 9597.754883 73.02861 9748.12793 73.065071 3167.466309 74.023888 154767.84375 74.060402 2669.162842 75.026512 139163.390625 76.029236 1901.2052 79.05439 27852.589844 81.033516 27788.105469 81.070091 37822.769531 81.616768 1675.366943 83.049194 21925.951172 83.060425 3451.607666 84.044388 15196.171875 84.052773 2056.336914 85.064804 12349.530273 86.096558 2579.84668 87.044159 27377.980469 89.054611 3076.390625 89.059792 67793.078125 90.062782 1978.25354 91.054169 19605.730469 93.06987 26455.109375 95.049423 16516.265625 95.085457 23620.269531 97.064667 8602.858398 99.043655 7240.227051 100.427086 1962.388428 101.059586 3826.04834 102.037453 2381.935791 102.054955 47257.542969 103.039078 1841.139038 105.069771 24021.802734 107.04908 7842.888184 107.085594 21522.705078 109.065544 2623.858398 109.101173 12041.125 113.059532 4538.174805 115.074928 2190.563477 117.069809 7049.894531 117.091454 1996.154419 119.08519 16124.97168 120.047646 8678.227539 121.064926 3055.002441 121.101456 15914.712891 122.059982 13152.3125 123.080589 17052.568359 123.116516 3716.352295 124.08168 2138.018555 125.059425 3348.008301 125.096069 10616.245117 126.054512 2061.733887 127.075394 2899.306396 129.066864 12264.741211 130.049774 30354.542969 131.016373 16082.388672 131.070374 3838.441895 131.085541 29396.607422 133.064545 4291.927246 133.085922 38044.503906 133.100983 15892.299805 134.089218 2290.598633 135.080505 3981.962402 135.116745 8439.663086 137.095444 2441.51123 140.070908 3132.706055 143.085861 8599.291016 144.065521 2296.080811 145.100876 15548.991211 147.080673 3595.144043 147.116913 13701.513672 148.042908 14446.739258 149.026672 80596.335938 149.095749 4532.935547 149.132416 3418.59668 151.111816 3405.242188 155.085403 7431.203613 155.097443 2136.402344 157.101181 16595.804688 159.116913 19256.25 160.410248 2110.989258 161.096542 2622.55249 161.132523 9196.177734 166.053284 723001.0 167.057404 17104.667969 167.081833 12487.777344 167.105225 2324.706299 168.065536 412703.03125 169.068863 15528.18457 169.100754 10526.348633 170.081192 2732.628662 171.116028 13040.936523 173.132416 10120.698242 175.097214 3192.45752 175.111847 9738.65625 175.147537 2911.889893 177.090912 2847.783203 177.111923 12214.922852 177.126434 2923.753906 181.102219 2749.423584 183.116501 6948.427246 185.055893 8377.280273 185.092667 12555.655273 185.132217 13712.525391 186.076279 8733.827148 187.109161 4284.552246 187.147079 5883.140137 189.126877 3694.127197 193.121063 1992.339966 195.076935 3710.73999 195.117035 2176.476562 197.132675 4267.08252 199.148254 17585.804688 201.126846 3238.965088 201.163071 7804.04834 205.122314 4114.892578 209.132706 30279.099609 211.071457 11462.09668 211.147827 19053.689453 212.092102 2586.649902 213.086777 39274.582031 213.126556 1911.925171 213.16333 18676.28125 214.053131 2222.601562 214.071289 10382.905273 215.179871 2595.11792 217.158371 2760.411865 219.34137 2006.893555 223.14801 16580.939453 225.163712 13753.181641 227.143021 29585.294922 227.179489 11716.334961 229.15834 16688.597656 231.079391 2314.411621 231.098007 41325.527344 232.063751 222685.140625 233.067245 9472.581055 237.164581 16523.523438 239.148743 2242.372559 239.179871 4010.823975 241.157745 4225.46875 241.195374 3845.146973 243.174728 7412.824219 249.163467 2301.115234 251.178925 2388.06543 253.157822 2051.032471 253.19545 2760.811279 255.173569 17473.734375 259.074341 36911.316406 261.108215 16872.355469 263.179535 8457.243164 265.195068 2461.744629 267.176086 2046.287354 277.084808 89060.148438 277.193726 2901.000732 278.068604 9274.145508 279.214233 2402.402588 283.17514 2151.275879 283.205231 2755.896973 293.225525 10105.582031 295.095215 207077.90625 295.204895 33982.492188 295.241577 8056.275879 296.098145 11071.594727 296.209259 3021.790283 297.121033 2842.682617 309.256653 4570.270508 311.23587 2622.281006 319.241821 80720.289062 320.245148 8195.624023 337.252228 145951.703125 338.255768 21056.65625 353.246826 3493.029297 354.278778 4143.536133 355.264038 9151.686523 383.310547 2253.859619 447.345551 13235.220703 448.353516 2398.208496 466.294434 7509.645996 545.252075 1956.879028 549.336792 3099.243164 564.084045 2087.947021 567.34137 10518.46875 613.330566 13886.691406 631.341431 62819.078125 632.342529 9816.053711 649.35083 21122.882812 650.350769 3684.011475 667.359314 9897.261719 683.202454 2418.838379 685.375366 2309.248779 END IONS BEGIN IONS TITLE=CCMSLIB00013579221 PEPMASS=926.722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 517.4249; sirius atomic difference: 31C, 55H, 3N, 3O; buddy atomic difference: 31C, 55H, 3N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579221 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579221 SCANS=200 50.082726 830.31012 54.469921 956.085449 58.065731 6066.016602 58.158634 819.631042 61.007099 857.639709 63.573036 775.09314 63.939056 933.788025 67.054672 1241.291992 68.676567 941.317017 69.070396 1499.617554 69.96595 871.650696 70.065605 8645.99707 72.0812 19708.298828 76.076103 3823.194336 81.070175 4124.834961 84.044731 4654.210449 84.081055 4863.732422 86.096657 9631.869141 91.054367 1128.015137 93.07016 4819.970703 95.085831 5539.005371 97.547211 955.75531 98.060356 1386.223999 100.075752 1010.116333 102.769997 992.126038 102.83223 940.872314 105.070251 3909.852051 106.50296 1069.700439 107.085892 5543.997559 109.101585 1800.105103 110.710228 1026.134155 112.076088 58026.195312 112.112419 14169.552734 113.079628 2347.67334 114.091736 17676.050781 119.086121 4805.360352 120.081078 2236.766357 121.10157 1719.663452 126.629906 1169.834595 128.107819 1278.341431 129.139282 7953.081055 130.066406 1022.637939 131.086304 4058.390869 131.605011 954.035095 133.1017 4258.367676 135.117264 4124.313965 136.076233 2414.50293 140.10762 1697.168823 145.101685 5227.298828 147.117233 4839.604492 148.00415 1271.672363 157.101639 2337.272217 159.117065 5045.972168 161.132599 2282.405029 171.117767 1660.023315 173.133118 1288.621704 175.148773 1747.193359 177.127594 1149.481079 180.139084 1858.200317 183.118027 1551.86084 185.133163 4370.023926 186.135483 1361.204956 187.149033 4941.268066 191.144043 1211.943726 194.154602 1614.224487 199.149323 4758.287109 201.165344 1710.455688 209.13327 6108.408203 211.148911 9323.668945 213.164917 5109.737305 223.148819 1566.887573 225.164307 1956.647949 227.143372 1889.735474 237.164413 1347.736694 241.159317 1308.78125 243.176941 1151.592896 263.179657 4033.695557 266.807037 1077.095215 269.189758 1149.778809 293.227417 4156.094238 294.230865 1803.642334 295.242676 4825.246582 301.438568 1055.560669 311.237396 8651.388672 313.254364 1081.325317 319.242828 8032.789551 320.245392 1477.261719 337.253571 9193.761719 338.255432 2037.831665 355.264343 4919.732422 367.299683 1565.165894 373.274597 5830.399414 381.312317 4416.755371 385.312836 1842.181763 394.311707 22918.904297 395.315063 5656.200195 412.321716 37211.539062 412.954773 1310.983521 413.325226 10758.204102 430.332245 38726.949219 431.336334 10774.512695 444.346405 1408.657227 447.328888 2445.102539 448.342987 108955.703125 449.346497 31791.880859 462.358643 10747.597656 463.362183 1849.484497 500.423187 1500.677856 519.416565 1798.042603 520.422974 1644.740723 536.445801 3688.357666 643.423096 1349.808594 869.982849 1430.283203 926.722778 11768.314453 927.725586 12213.311523 END IONS BEGIN IONS TITLE=CCMSLIB00013579222 PEPMASS=727.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 318.2361; sirius atomic difference: 18C, 30H, 4N, 1O; buddy atomic difference: 17C, 35H, 3O, 1P) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579222 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579222 SCANS=201 76.798195 3341.611084 77.538612 3756.52832 81.070663 5257.003418 83.086319 4367.067383 83.607155 3030.281006 85.065483 6064.165527 85.101952 4677.584961 86.802597 3694.968994 89.06028 9543.131836 93.275536 4611.091797 95.086037 7385.822754 97.101593 4731.810059 100.41407 3552.80127 107.086014 4999.36084 108.01178 6675.667969 109.101273 5499.623535 117.09111 6021.395508 121.101059 3532.796387 126.022217 191407.828125 133.101974 3915.027344 135.11644 4251.129395 145.101303 5475.282227 146.452057 4026.701172 147.116531 8457.952148 155.010529 7934.092285 159.116974 13238.152344 161.13327 17096.570312 171.116577 3652.407471 173.132217 5044.095703 175.111313 4551.687012 175.612976 3374.250732 185.133301 7433.635742 189.127197 4250.770508 191.143539 3734.172852 199.147842 6301.969238 208.06427 12866.274414 209.133179 7863.827148 211.677261 3760.382812 213.163788 6327.487305 223.146423 4216.197266 235.531097 3450.648926 309.258881 4517.79541 313.218994 4367.562012 319.240997 20496.597656 337.251862 56162.078125 355.262939 29236.871094 450.263489 4324.293457 462.267487 64058.851562 480.27829 144452.359375 498.285645 8163.039551 742.165588 4047.272949 END IONS BEGIN IONS TITLE=CCMSLIB00013579223 PEPMASS=537.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Glutamine conjugated cholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579223 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579223 SCANS=202 52.529884 686.051697 56.050045 1639.390259 57.070393 792.803467 67.054657 3726.372803 69.070343 755.796936 70.065498 8480.021484 72.081154 5026.856445 72.91301 751.550842 73.028687 784.697083 73.885231 767.529724 74.401817 764.942078 75.139 862.459534 77.43235 700.997192 81.070198 6366.380371 83.049416 1209.547729 83.060585 24435.691406 83.085716 1616.952759 83.637833 719.33252 84.044586 35213.046875 84.080956 21154.128906 85.064941 6870.886719 85.084389 955.679138 86.096558 10622.291016 89.604546 920.449341 91.054443 952.697083 93.070099 5139.589355 95.049278 1966.74353 95.085632 7979.199707 101.071175 18007.359375 102.055099 15004.790039 104.0532 1012.026855 105.070145 4163.035645 107.0495 1156.63147 107.085785 7623.509277 109.065247 2079.268799 109.101494 5204.643555 111.080696 3782.216553 116.070969 1316.086548 119.085899 4885.077148 120.081299 3831.187256 121.101532 5493.1875 123.080986 3976.074219 123.117165 3526.258057 125.096535 4108.700684 126.022453 11600.864258 129.055786 1134.882568 129.066284 120049.625 129.102463 8426.736328 130.0504 131810.171875 130.069885 6002.345215 130.086807 7832.25 131.05368 7269.294434 131.086136 4700.857422 132.102509 1056.161743 133.101715 6047.869141 135.0811 1243.078613 135.117386 3584.832275 136.076721 1106.892456 137.060303 5285.962891 137.096802 1935.546631 145.101593 6926.655762 146.104858 1417.507324 147.076859 124639.90625 147.112991 3663.073975 147.117584 4209.756348 148.004333 41556.816406 148.061127 1460.199341 148.074753 931.645508 148.080276 7294.042969 149.096527 2027.223022 151.112411 1064.032593 157.101318 3872.598877 159.117233 7850.353516 160.120163 1644.964722 161.096329 1656.662354 161.132736 6933.78418 163.111908 3517.529053 163.148514 2066.370605 165.091537 833.74054 165.127823 1600.394287 166.086807 1562.318481 166.210938 1084.066284 171.117172 1603.739868 173.096512 1205.542725 173.133118 5970.348633 175.112183 4239.554688 175.148849 5284.192383 177.127716 4637.92627 180.102417 5275.914551 183.117386 1581.558105 185.133224 5841.024902 187.113419 1049.69812 187.148804 1791.964478 188.071198 914.603394 189.128265 1831.014038 189.164948 1237.286743 191.143921 1640.546631 199.149139 5775.160156 201.164658 1781.143066 209.13327 5849.665039 211.149033 5226.153809 212.152252 971.713379 213.164642 4376.702637 223.148087 1870.34436 225.164139 2048.419922 227.143005 1533.49353 227.179337 1247.894165 229.117752 1061.571533 229.159149 1785.971313 236.092667 1313.445679 237.1642 1978.213989 239.179642 1628.840454 241.158051 1241.133667 243.175461 965.575378 249.163376 1274.024048 253.195557 1279.314697 255.17424 1070.156616 255.211594 995.473694 263.138824 901.567749 263.180389 1056.14978 271.205811 1178.183472 279.210846 1008.072083 291.158966 1391.136841 301.155273 4207.653809 303.169586 1549.654175 309.258209 1385.095215 319.242462 13387.614258 320.245544 3274.113037 324.12442 1211.783325 337.253143 20870.939453 338.256714 5473.51416 355.263641 7637.734375 356.266602 1567.10144 377.246552 1099.756836 395.255371 1812.1698 413.266296 1218.347534 414.166534 1189.245361 447.347595 1234.806519 480.498108 966.090149 483.322876 7653.937988 484.251282 1394.593384 484.307678 4879.943848 501.333282 15646.007812 501.368317 1585.090088 502.261292 1180.827515 502.338684 6724.433594 502.369812 1088.485596 519.344727 7912.57373 519.380127 2440.181885 520.269531 1313.347412 520.349915 3502.023682 537.3573 1643.574463 537.391602 7981.799805 538.283325 1370.100952 538.394653 4261.055176 551.649475 1033.965942 END IONS BEGIN IONS TITLE=CCMSLIB00013579224 PEPMASS=450.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579224 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579224 SCANS=203 54.780365 955.302368 55.055042 4711.428711 57.034176 1202.038696 57.070679 4107.883789 58.848515 981.152893 60.044823 22517.066406 61.040443 2180.87915 67.055161 6716.296387 69.034019 1070.545776 69.070221 10624.830078 71.086159 2553.806152 75.027328 1111.835693 76.022453 9153.290039 79.054878 2366.642334 81.069992 30532.814453 83.049973 1503.267212 83.086372 6688.493652 85.065506 2204.609863 87.045197 1149.970215 89.060715 1893.305664 91.055023 4742.589355 93.069901 13311.349609 95.086594 23188.097656 96.089874 1295.03418 97.065742 2156.970459 97.097084 1175.182983 97.102409 7391.694824 99.081665 4846.419922 99.970139 1203.537354 105.070076 9382.983398 107.085709 22832.107422 109.066101 2018.316895 109.101242 24711.84375 111.082573 1268.393188 111.117363 1373.588135 115.589111 1338.72583 116.017937 2506.414551 117.070808 1649.496582 119.086967 10061.22168 121.102859 14150.226562 123.081581 2485.708496 123.118393 9761.723633 125.097351 1602.021118 126.023407 4612.874023 129.071274 1528.415771 131.087372 5795.191406 133.101364 13803.086914 135.117081 13895.745117 137.062195 1260.246094 137.09697 1371.380127 137.13385 4180.588379 141.092941 2135.35083 143.08728 2235.152832 143.108475 1613.882446 144.012711 4396.085449 145.101501 13111.224609 147.082031 1769.039307 147.117111 14223.949219 149.097931 2461.406494 149.132614 13194.094727 151.113098 1775.327271 157.091309 1114.546509 157.103531 4796.829102 159.116745 13325.369141 159.30368 1168.505615 161.132553 10921.948242 162.02182 19855.769531 163.150543 7153.927734 163.71022 1344.019165 165.128876 1164.435791 169.1035 1323.625122 171.119247 5308.397949 173.135162 7621.281738 175.115402 1341.923096 175.148666 9080.0 177.092087 1141.469482 177.128952 1409.92041 177.16568 2391.41333 179.048538 17154.220703 181.124207 2063.136475 185.134583 2037.36499 187.115677 1187.705811 187.151093 7167.950684 189.12941 1334.237915 189.16687 5060.269043 191.146744 1369.780029 193.125046 2585.305664 195.120636 2703.638916 195.139877 1905.343994 199.150986 2759.11792 201.164291 10037.109375 203.183197 5732.075195 205.161575 1608.077759 207.139709 1544.182373 211.15033 2210.185303 213.167389 8552.695312 215.146759 1179.797729 215.182999 9528.224609 217.127487 1320.406982 221.156738 4947.999023 225.166824 1435.494141 227.18338 6593.443359 228.454727 1200.504883 229.197739 1679.560303 235.172714 1932.479614 241.1987 5131.849609 243.214478 4832.726074 245.192337 1456.599609 247.150635 1440.302612 247.173813 2745.871094 251.181274 1446.44458 253.198898 9184.941406 254.204651 1878.962158 255.210052 8038.304688 261.187317 1857.276733 271.181519 1472.87854 271.210144 7084.692383 273.18869 1442.054688 289.220673 4591.089844 299.20282 1447.625366 321.261963 2068.616455 337.259216 8016.248047 338.260773 1568.599121 339.274689 2737.011963 355.262848 24023.654297 356.265717 8054.30957 357.278534 37747.695312 373.273682 9869.988281 374.28125 1440.057495 379.303711 2543.492188 381.321899 4626.092285 397.310944 36415.765625 398.315186 8127.40625 399.33197 5437.710938 413.308044 1698.532959 415.323975 8562.53418 416.329559 4223.28418 433.316467 1637.236206 447.356201 7042.217285 451.21698 2606.367676 451.320312 1986.63562 452.299622 9793.306641 END IONS BEGIN IONS TITLE=CCMSLIB00013579225 PEPMASS=450.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579225 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579225 SCANS=204 55.054779 9122.365234 55.886322 809.095886 57.034027 1674.947266 57.070377 1370.151245 58.065762 887.415466 59.049667 1407.500977 67.054665 12437.697266 68.691612 776.536438 69.070259 14452.657227 69.643761 755.240662 71.049477 1252.411743 71.085983 1471.544678 71.339745 790.561157 72.0812 1301.26355 75.026649 1487.454102 76.039619 22324.625 76.075989 2106.815918 79.05455 7418.630371 81.070145 46650.394531 82.073517 1775.143799 83.0494 2251.344971 83.085747 13115.097656 84.081055 890.579407 85.028664 1375.3302 85.065018 5968.663086 86.096733 1697.227417 91.054382 10475.856445 93.070061 25681.035156 93.164314 928.07074 94.073418 1084.161865 95.049446 1218.931763 95.085709 50349.886719 95.231544 805.838928 95.398117 1016.741882 96.089058 4379.75 97.064972 3604.627197 97.10144 20915.060547 98.104752 1001.46521 99.080643 5096.721191 100.083885 984.931152 101.05986 4105.117676 101.485741 863.457214 101.642044 773.999451 105.070244 22639.351562 106.065338 1208.043335 107.085815 47543.917969 108.089272 1992.45813 109.06501 1858.401367 109.101532 39578.371094 110.104652 958.359375 111.044472 1386.441528 111.080757 5422.330078 111.117096 4273.748047 113.06002 3633.356201 113.096458 3997.996826 115.039291 1153.473999 115.075882 2029.227173 117.07019 5232.605957 119.086021 32104.474609 120.089249 3655.592773 121.065239 1527.483154 121.101616 31264.808594 122.104866 1844.658936 123.044281 977.690247 123.08075 6541.366699 123.117287 15518.374023 124.222672 942.957275 125.060402 923.208618 125.096512 10008.15918 126.022354 8136.788574 126.091965 1151.295166 127.07579 3727.768799 127.112152 1767.071899 129.055054 4360.056152 129.070267 4076.120117 130.078537 1081.994019 131.086029 17845.007812 132.089615 1716.812134 132.714645 871.740112 133.065491 1216.553101 133.101761 36027.167969 134.105164 4552.512207 135.080902 1454.636108 135.117371 37913.175781 136.120804 4230.378418 137.060211 1282.940186 137.09671 8340.849609 137.133179 5350.949219 139.075928 1166.315186 139.112457 6556.931641 141.070786 1021.436096 141.091614 5495.652344 141.127991 960.598328 143.070801 1402.148682 143.085861 9639.119141 143.107162 4768.755371 145.101685 54899.0 146.105133 4741.165039 147.080963 1812.302002 147.117279 43450.332031 148.120605 7528.353027 149.096558 7774.178223 149.132919 25269.203125 150.136292 2086.496094 151.112091 7081.510254 153.091232 1263.072144 155.085739 1870.23584 155.107224 1452.33374 157.086472 1956.737305 157.101288 13828.908203 157.122452 1138.594116 158.081238 9557.962891 159.117111 49878.160156 160.120499 7287.82373 161.09642 3590.18457 161.132706 38748.140625 162.136124 5273.748535 163.075668 1085.684814 163.111908 5894.260742 163.148392 14360.694336 165.091263 8952.261719 165.127441 6629.278809 167.106949 1664.18396 169.026535 954.225525 169.101761 8534.25293 169.12236 1029.468872 169.965042 1102.7854 171.117249 17907.134766 172.097275 1092.643677 173.09671 1393.355591 173.117752 1225.563354 173.133011 22017.412109 174.136337 1446.473022 175.112228 5090.644531 175.148712 24192.878906 176.151962 1817.817993 177.091324 1217.17981 177.115814 1001.859558 177.127914 10342.123047 177.1642 3566.404541 178.123383 916.207275 178.131195 1086.401855 179.143875 1179.823608 181.101685 1173.429565 181.122589 2099.459473 183.117218 6006.913086 185.133362 13863.31543 186.136688 2127.757812 187.11261 1311.347046 187.148819 19130.910156 188.152328 1269.048584 189.128082 4002.001465 189.164642 12106.847656 191.143784 3926.267822 193.122986 1891.159058 193.159164 1157.452148 195.138916 5975.915039 197.133667 8712.073242 198.113281 1489.635742 199.148865 18565.210938 200.15213 3630.734375 201.164673 27707.287109 202.168381 4018.528809 203.107254 1864.59021 203.143417 5306.650391 203.180038 12083.800781 204.18364 1176.232788 205.122833 1054.152954 205.159653 1586.96167 207.116745 1108.670166 209.133057 1378.196655 209.154282 2258.084961 211.148697 10573.477539 212.15242 1747.41272 213.127762 890.982666 213.164413 33423.648438 214.168015 5223.02002 215.143539 4414.012207 215.17981 33733.253906 216.183319 6405.037598 217.159149 4656.528809 217.195404 4305.272949 218.154175 1547.818115 219.175171 3672.305176 221.154358 1161.878906 223.1698 1638.075684 225.148727 1243.943848 225.163803 8594.219727 226.167267 1271.289307 227.17981 22019.710938 228.183273 1815.662598 229.159348 8197.629883 229.195465 10366.986328 230.16246 1317.436646 230.198456 1063.620239 231.138382 1145.132935 231.174652 15733.313477 232.178391 1368.720947 233.154312 1209.767456 233.19075 2141.143799 235.169281 3701.878662 237.165482 1039.825195 237.185425 6304.557617 238.14415 1884.507935 239.179779 5135.03125 240.182709 1278.312988 241.195419 18371.828125 242.199005 2028.258667 243.174622 5216.910156 243.211182 9266.405273 244.214523 2152.868164 245.190582 6761.807129 246.194229 1235.560059 247.169754 3568.2229 249.164001 1090.526855 249.185196 4048.110107 251.179825 4573.951172 252.159073 1429.793823 253.181946 2029.22644 253.195618 17698.607422 254.200424 4618.400391 255.174606 1492.925537 255.211151 20091.226562 256.2146 1800.606323 257.190369 2246.029541 257.226929 7866.737305 259.206177 2116.118164 263.200684 5773.669434 265.180634 2082.563477 265.195404 3706.716064 267.212036 1932.68811 269.190491 4053.056885 269.226562 1200.764526 271.206177 11351.875977 272.209656 1666.69165 273.221436 1896.678711 274.189575 1270.463379 275.200958 1793.71814 277.216248 3875.636475 278.176666 1449.557495 278.218597 1400.365845 279.196136 1933.987549 279.210358 2206.627197 280.190063 1133.029053 281.152893 1209.302368 281.226562 1680.035889 283.205475 1144.969116 283.961273 1058.714111 285.222778 1583.296997 287.200714 8834.111328 289.216614 24666.023438 290.220367 3803.339355 295.168915 1229.882446 295.243073 1532.955933 297.221741 3794.024658 297.257599 1707.157837 299.23703 1402.379272 301.217102 3814.541992 303.232635 15342.705078 304.191132 2062.406982 304.236023 4575.252441 305.211395 3746.881104 315.195892 1554.790649 315.231934 4978.677246 316.198486 1099.412231 321.258453 15673.960938 322.261963 3692.21875 323.236908 2164.935059 332.222717 1719.307373 333.242523 1276.375977 337.252502 1412.862915 339.268829 25931.337891 340.272003 7123.893555 341.248962 1164.109253 351.305145 1180.811401 355.26416 15127.133789 356.26828 1668.10083 361.290039 3515.217285 371.257568 1116.440674 373.274323 1781.03833 374.275635 1287.377319 379.300201 17677.033203 380.303589 6081.258301 389.269623 3908.584229 392.24939 1585.395142 396.296631 1069.205444 397.31076 220738.953125 398.313995 63397.5625 399.318359 7215.706543 409.235199 1444.5979 410.259644 7871.865234 410.760101 4313.595215 411.251862 2091.123535 413.303192 1058.700562 414.300934 61011.140625 414.335022 2606.272949 415.322113 185690.25 416.325104 69012.09375 417.328186 6571.625488 432.312469 1287.551392 433.222504 1069.260742 447.242859 2250.992432 447.347076 5723.975098 450.256134 4987.653809 450.324585 1558.383545 451.230774 7645.04248 451.267029 5842.641602 451.325348 1171.040894 452.266876 1778.733276 465.253479 2196.23877 END IONS BEGIN IONS TITLE=CCMSLIB00013579226 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579226 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579226 SCANS=205 55.054832 8061.32959 57.070457 3532.470459 65.970421 8017.183594 66.640594 1982.891968 67.054855 9040.405273 69.070381 18588.439453 71.049736 20459.728516 79.054764 4148.86084 81.070442 31593.3125 83.04995 2002.42688 83.085976 13695.648438 85.073082 2134.245361 89.06015 2046.938354 91.054672 2260.285645 93.070335 33048.925781 95.080307 3185.207275 95.08593 66707.34375 97.064987 3301.196289 97.101479 9967.683594 99.080772 14691.322266 105.070168 23161.416016 107.08577 53442.730469 109.064926 3848.584229 109.101479 44598.3125 111.08065 8687.390625 113.096329 51227.277344 119.085739 48884.277344 120.089455 1975.434937 121.101341 46984.390625 123.080643 9509.639648 123.117035 31208.873047 125.0961 11418.529297 127.112129 4218.990723 131.085815 16725.929688 133.101273 52080.242188 135.080215 9318.607422 135.116623 25260.748047 137.095718 2393.039062 137.13237 11019.667969 139.074738 2482.202393 139.111053 7164.139648 141.127106 8075.225586 143.085907 8479.849609 145.101212 37803.71875 146.104996 2929.752197 147.080536 1968.285645 147.116898 33017.210938 148.119614 2747.748535 149.096069 5026.476562 149.132309 23551.820312 151.111694 9375.148438 151.147064 2104.567383 151.385498 2096.683838 157.101166 21185.375 159.116837 45299.890625 160.119568 3433.580566 161.095764 8148.303711 161.132233 47947.523438 162.135071 2396.800781 163.111603 7779.975098 163.148392 21963.970703 165.127213 7447.92041 169.101593 10751.258789 171.117035 22750.939453 173.132385 41983.199219 175.111786 4560.255859 175.147919 33926.832031 177.127487 8218.453125 177.163467 20428.503906 178.167923 1997.490723 179.143127 8745.889648 179.17807 2092.418701 181.120636 2098.097412 183.116409 16327.291992 184.269547 2167.645264 185.13269 25659.75 187.111816 2689.769531 187.147934 46953.355469 189.127197 9162.800781 189.163773 39580.046875 191.106506 2277.178467 191.143539 4476.362793 193.159576 3516.921875 197.132294 10828.349609 198.138489 2830.151855 199.112366 3229.03418 199.148224 30029.998047 200.151672 2994.087158 201.127457 11772.404297 201.163666 46256.296875 202.166885 4943.910156 203.143097 10692.537109 203.179047 30625.767578 204.183441 1984.217407 205.158447 9414.317383 207.174149 2601.508789 209.133026 3660.303711 211.148071 12760.642578 212.153168 2504.553711 213.164017 26614.345703 214.168488 3098.779541 215.143539 2336.851318 215.179657 16326.370117 217.122208 13755.331055 217.15834 13812.828125 217.19455 2520.943359 219.174225 12128.943359 223.148331 3174.617432 225.164062 16726.244141 227.143692 3201.778809 227.17952 20048.121094 228.18222 3310.445557 229.158478 8941.919922 229.194626 3946.211914 231.174393 19649.033203 233.153198 3154.743164 237.16394 8009.681152 239.179016 14634.016602 241.194229 9977.90332 243.173767 3921.683838 243.210312 3513.240234 245.190277 13525.795898 253.195053 22263.822266 255.210281 9602.673828 257.189819 19278.554688 259.204559 7672.259766 265.194794 3099.806641 267.210571 8240.946289 271.20578 22691.205078 272.209015 3088.933838 279.20932 3392.817627 281.22464 2576.734863 285.218872 2382.473633 293.144348 2194.051025 293.225037 8274.447266 299.199188 3446.340576 311.23642 27356.855469 312.242065 4754.165039 321.256439 3993.59375 339.267914 4761.204102 349.291809 2795.333008 350.25415 2322.175537 389.322235 4312.342285 395.295135 2573.126221 407.285797 2367.541016 407.332306 27290.048828 408.335785 4000.552246 431.162994 2042.180542 435.324127 10047.342773 453.342224 5425.217773 455.562195 1962.944336 END IONS BEGIN IONS TITLE=CCMSLIB00013579227 PEPMASS=455.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Spectral Match to Tauroursodeoxycholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579227 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579227 SCANS=206 66.040703 2472.799316 67.054649 2359.955566 67.686852 1248.189087 69.070366 6170.654297 79.054726 1691.35144 81.070251 14043.491211 81.193169 1384.03479 83.085861 3281.971436 87.970963 1334.230347 93.070183 12355.835938 95.050034 1267.118164 95.085823 26002.365234 96.089722 1697.220703 105.070206 6056.32666 106.578644 1261.469849 107.085762 26275.046875 109.101234 21514.201172 111.117073 1167.451294 117.070267 1514.753906 119.085548 21547.216797 121.101295 25599.001953 122.104691 1692.151001 123.116936 12506.43457 131.085068 2520.764893 133.100754 13823.810547 135.11673 27045.175781 137.132599 6661.647949 145.032928 1368.166016 145.101212 8168.172363 147.116852 19855.275391 149.132141 15063.425781 153.090744 2573.157715 159.116913 9489.356445 161.095505 1655.181152 161.132202 17259.779297 163.111237 1982.156494 163.148026 30264.544922 171.116089 3242.5354 173.132187 11716.865234 175.147812 13525.614258 177.163406 8528.09082 185.132156 4939.94873 187.147949 16533.507812 189.164017 11514.766602 190.166321 1557.041016 191.179749 2742.125 199.14743 3052.989014 201.164047 7948.806152 203.179428 18750.191406 205.158829 7580.319824 207.137436 2021.522095 211.1474 1747.996826 213.163651 5113.40918 215.179108 17327.476562 216.182663 1437.647583 217.194275 2019.797729 219.172012 1555.861328 227.178879 2244.915039 229.194656 14736.310547 239.177902 3222.24292 241.194351 7502.729492 243.21106 6683.082031 253.19429 2972.622803 255.210403 12656.883789 257.225433 1977.400513 259.20462 2126.458008 261.184937 1620.314087 267.210358 3082.334229 269.226196 6332.514648 281.224823 1630.015747 287.200256 2284.773193 315.232269 2981.709473 321.258453 1523.35083 339.2677 1874.012085 391.334351 5102.849121 398.348907 1356.533691 409.346924 10186.037109 410.350983 2500.770752 437.343475 13992.944336 438.345978 1804.62793 END IONS BEGIN IONS TITLE=CCMSLIB00013579228 PEPMASS=460.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579228 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579228 SCANS=207 55.054852 1864.873779 57.070557 1893.87915 65.853119 1365.485962 65.858002 2311.395996 65.861877 2463.246338 65.864738 1609.12854 67.054871 2808.579834 67.712364 1253.065186 69.070389 5570.35791 71.04966 2041.870605 79.054665 3327.609375 81.070305 11204.65918 83.086021 7236.442383 85.065277 22332.242188 86.068535 1546.160889 89.059929 1570.861938 93.070259 8833.246094 95.085831 25457.162109 95.091393 1721.450562 96.089378 2240.408203 97.06517 2362.7146 97.101273 2161.846436 99.080978 11674.53418 100.08429 1413.331177 105.070297 5784.862305 107.085922 22829.708984 108.088654 2112.608154 109.10154 23421.486328 110.10495 2320.973877 111.080544 2385.980469 113.096657 2223.157471 114.09127 1434.586426 119.085495 21304.589844 121.101364 20764.238281 122.104805 1917.807861 123.080849 2815.947021 123.117058 8705.541016 125.096664 2198.345947 131.085388 5599.771973 133.101227 21684.779297 134.104828 2593.90918 135.080643 1966.540649 135.116791 15428.922852 135.214569 1164.790649 136.119766 1974.009277 137.096176 2219.878418 137.132675 2604.940674 145.101181 14147.923828 146.104797 2002.199341 147.116806 18898.992188 149.096191 2794.425293 149.132584 10590.295898 151.112061 5933.931641 157.101089 5712.831543 159.116928 18447.849609 160.120926 2126.234619 161.096649 1907.818848 161.132309 18493.064453 162.13652 1795.999146 163.111633 5410.431641 163.14801 7888.998047 165.127335 2617.389893 171.116272 7237.29541 173.132629 20790.5 174.136002 1550.380859 175.148087 10822.71875 176.151566 1439.87854 177.126801 2804.874756 177.163651 2403.865723 183.116501 1703.47229 185.13237 10619.878906 186.136383 1664.808472 187.148193 19420.675781 188.009155 1252.539917 188.152496 2391.07373 189.126923 3119.388428 189.164246 12609.704102 191.142899 3124.277344 191.179733 2171.070312 192.424194 1421.679077 197.132202 2071.769043 199.148544 6881.243164 201.164108 11629.161133 203.143494 5896.749512 203.178879 5445.077637 205.157806 5854.603516 209.133423 1670.260864 211.148361 3182.803955 213.163757 7087.131348 215.142715 2280.666016 215.179703 3124.647217 217.158218 7070.231445 219.173767 3171.548828 225.163391 2265.657471 227.178482 1668.154419 231.176147 10926.875 245.191574 1702.367188 253.195572 2187.770752 255.209457 1871.058228 257.188599 1821.071655 269.189148 2751.101807 321.25824 1743.298218 339.269196 1654.53418 351.266663 2211.650391 381.31424 2167.599609 405.314758 6435.136719 423.327606 1789.506592 END IONS BEGIN IONS TITLE=CCMSLIB00013579229 PEPMASS=463.389 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579229 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579229 SCANS=208 52.167839 1025.313477 55.054836 1414.938599 67.054443 2019.134766 70.06546 5568.025391 70.900566 1130.467651 72.081108 85765.375 75.076324 995.05542 81.069992 7441.659668 83.085716 1685.966675 89.107391 11460.928711 89.705864 1393.339355 93.069878 5377.675293 95.085632 7492.025391 100.075821 1896.741211 105.069862 3331.910645 107.085495 7852.639648 109.101067 6677.792969 119.085686 6907.51709 121.101112 6294.608398 126.021904 30393.619141 126.091209 8818.894531 127.0261 1772.096313 128.016434 1662.333374 128.106903 8855.78418 131.086029 2378.736572 131.786697 1426.048828 133.10112 6811.935059 135.116791 5834.535645 143.085754 1512.770874 145.100845 5003.963379 147.116669 6778.056152 149.132675 3019.19043 154.122543 7231.930176 157.101608 2197.020996 159.11676 8183.196289 161.131821 9271.695312 162.135803 1402.839478 166.436234 1292.094849 173.132553 5659.359375 175.148178 2314.925293 185.132202 3184.997559 187.148926 2873.577148 199.147629 2109.885742 201.163528 8706.385742 203.142853 1557.818359 208.063843 6937.70752 209.132477 5160.605957 210.135788 3169.422607 211.148041 1739.64978 213.16423 5209.972656 215.180099 8066.608398 227.142303 1849.934326 227.18013 5402.240723 228.147217 5230.441895 228.183151 2026.939209 229.158585 2991.260254 229.194443 2384.975342 239.180099 1983.130859 276.231598 1466.132446 295.242035 4695.573242 319.243744 1931.159912 320.245667 9069.24707 321.257202 9899.259766 337.251587 2141.567871 338.255554 16469.621094 339.267365 9032.776367 410.341797 43319.910156 411.346619 2894.632812 425.366913 1417.662109 427.368195 72539.8125 428.352448 18445.423828 445.378967 92472.742188 446.380798 10172.550781 463.274994 10221.264648 463.389648 180570.734375 464.277802 5871.885254 464.392181 21599.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013579230 PEPMASS=464.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579230 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579230 SCANS=209 53.05851 959.824341 55.054878 1986.499756 58.065933 7126.367676 67.055 7567.322266 69.070251 8690.162109 70.065834 6938.071777 71.050018 2025.413452 72.081337 4455.310059 74.060913 1607.036621 76.039536 29124.664062 76.075851 14460.888672 79.05497 5277.09668 81.070038 28742.576172 83.086334 7392.518555 84.045166 1221.95105 84.081238 2191.845703 85.065575 7501.882812 86.096481 11307.376953 90.05571 5235.786133 91.054916 7362.515625 93.069839 14525.544922 94.295029 1158.681519 95.049873 1914.628296 95.085548 24170.458984 96.089348 1479.844727 97.065804 4801.862305 97.101845 2893.359131 99.081245 2876.477051 105.070961 12597.379883 107.050072 2466.072266 107.085609 22510.347656 109.065681 2329.166016 109.101303 16133.091797 110.072273 1602.63208 111.081718 6053.743164 113.061264 1650.956787 116.071465 1912.097168 117.071022 1436.81897 119.08567 20480.962891 120.08213 5172.503906 120.089714 1521.321533 121.040604 1586.932373 121.065567 2360.65625 121.101181 22127.148438 122.105782 1825.706665 122.375572 1219.700439 123.081909 5718.105957 123.110023 1412.092163 123.118507 5701.687988 124.077072 2306.864014 125.060867 1711.988403 125.097466 5627.107422 126.02211 78340.460938 127.077019 1170.669434 128.019485 5468.460938 129.056152 1322.807129 129.070999 2064.885986 129.092728 1702.158691 131.085571 10747.583008 133.101379 22003.759766 134.105469 2216.0354 135.081512 2236.345215 135.11705 25305.685547 136.077148 1548.461182 136.121078 1908.796021 137.046158 9900.608398 137.097183 4419.129395 137.13356 1140.574341 138.092773 1772.668945 139.052139 1549.141724 139.076752 3805.945068 143.086868 5403.51709 145.101379 15364.732422 146.106201 2123.787109 147.081665 1367.371338 147.116882 25883.160156 148.005722 1629.010864 148.121643 2391.722412 149.097809 6532.234375 149.13446 16128.313477 151.112747 3719.967773 152.05835 2588.033691 155.086609 4072.37915 157.090591 1875.247314 157.100876 8946.617188 158.082092 2101.421631 159.08165 1436.439087 159.11702 23974.585938 160.121582 1800.601196 161.098129 6666.546387 161.132675 29194.291016 163.111588 9018.475586 163.150009 7425.506348 165.129654 1577.298584 166.088028 2294.804443 167.072067 1410.494629 167.108047 1271.428467 169.089005 1121.355103 169.103073 5268.778809 171.11882 7553.6875 173.135025 10898.200195 174.139145 1396.722656 175.114502 5531.730957 175.148285 21303.566406 177.127441 8476.179688 180.103165 2156.671143 183.119751 5518.766602 184.099106 2195.637939 185.132446 12551.185547 186.138412 2025.220825 187.15094 9654.853516 189.129974 6240.984375 189.166519 7630.663086 191.145004 2335.871582 193.125275 1607.528564 195.06604 1312.179321 195.104431 1353.258057 195.120148 1406.508301 197.135513 5955.124023 198.140167 1642.926147 199.148697 13554.387695 200.154709 5511.717285 201.164246 29449.138672 202.169891 5905.767578 203.146088 6472.262207 203.181213 2394.845215 208.063934 16292.374023 209.070343 1600.540283 209.135742 8098.430664 211.14856 10831.561523 212.153412 1908.896606 213.164001 8622.386719 214.168762 1897.371582 215.146347 2868.863281 215.179092 21285.882812 216.186234 2440.498047 217.159973 2586.564209 222.081635 1980.954224 223.151001 2441.431396 225.16745 5990.953125 226.17247 1645.658447 227.146988 6219.891602 227.181534 2497.239746 228.148804 2273.253662 229.161819 6809.392578 229.196777 2618.432373 231.178986 1860.844116 237.167648 4702.546875 239.182999 6146.765625 241.161697 2119.060059 241.198318 4903.116699 243.177582 5443.352539 243.213943 1574.828491 251.182159 4584.120117 253.199051 7589.17041 255.215118 5619.103027 257.191956 3974.43335 265.196472 2487.266357 267.177429 1938.32666 269.193848 5132.772949 270.19809 1663.042358 271.204956 8871.233398 272.211914 1707.217529 285.190552 1495.209473 287.204437 6132.850586 288.13031 2869.486816 289.218781 1626.610352 295.209869 1411.306519 297.19046 1660.193237 297.259766 1794.105103 299.24173 2530.359131 302.079254 1431.459229 302.144745 2074.242432 314.145813 1605.250366 316.160431 1944.828125 319.242554 8942.342773 320.08432 10133.891602 320.249939 5926.760742 321.257111 10364.491211 322.264954 2311.771729 331.228821 1852.606934 335.241425 5437.408691 337.252563 16539.822266 338.262207 9947.178711 339.173553 2740.690674 339.267517 20158.851562 340.275604 2900.016357 353.253479 5618.489746 355.268799 7819.888672 368.18988 1448.606567 369.24585 1392.583618 371.26236 2199.875244 382.210785 1607.786621 393.283386 2393.584961 411.296967 5110.038574 412.291779 6846.224121 427.303802 2069.335693 428.283173 1491.11731 429.307007 2427.189941 430.302155 9603.167969 446.296356 1697.839722 447.354858 6839.62207 448.352386 6186.522461 463.27652 5705.369629 464.282745 48392.925781 465.295319 14751.663086 466.160065 2189.793213 466.295624 5676.144043 END IONS BEGIN IONS TITLE=CCMSLIB00013579231 PEPMASS=464.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579231 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579231 SCANS=210 76.400627 2566.813965 79.054543 8064.588379 79.863304 2730.512695 81.070152 48195.851562 83.0858 5672.565918 84.446236 3267.12793 85.064995 11345.373047 87.239464 2748.262939 90.055122 211679.609375 91.054245 6045.810059 93.070023 23476.302734 95.08548 20597.275391 105.069695 17132.5625 107.085457 19589.617188 109.101227 16845.324219 111.080788 4103.46875 112.54911 2477.311035 112.931526 2533.215576 113.416 3286.610596 119.085632 18018.148438 120.01683 2635.885254 121.101234 24205.251953 123.116974 7805.013672 125.096222 13375.107422 129.070419 3352.033447 131.085693 9474.063477 133.101456 27525.376953 135.11676 45403.664062 137.096069 7972.630371 145.101349 20783.632812 147.11705 33531.191406 149.132782 29466.666016 151.111969 10149.194336 157.101181 5196.663086 159.117157 34986.265625 161.132645 70997.140625 163.111694 20159.568359 163.148697 15626.423828 169.101257 5201.017578 171.11731 5937.285156 172.096924 42135.191406 173.132599 17401.671875 175.112915 5495.349609 175.148407 50701.976562 177.127884 29212.869141 177.162979 3720.250977 182.873917 3182.441406 183.117355 6795.197754 185.132462 24547.128906 187.14827 13084.491211 189.127106 12253.53125 189.163757 18452.097656 191.143646 7937.531738 191.302994 3517.390381 197.132553 3917.407471 199.147705 19543.134766 201.164124 59020.671875 203.143784 19308.166016 203.180115 10767.728516 205.1586 4545.472656 211.147995 20359.839844 213.164398 16546.935547 215.143784 4373.015137 215.179749 38261.316406 217.158142 9873.81543 225.163803 12028.296875 226.144562 4491.993164 227.179642 12573.03418 229.159119 17156.912109 229.194107 14871.568359 231.175201 5929.874512 238.143265 5094.143555 239.179276 19928.09375 240.159668 8867.796875 241.195511 16004.643555 243.17395 7290.373535 243.210999 9163.592773 251.180847 4003.391602 252.160385 14729.414062 255.211685 4818.578613 257.189941 11499.880859 259.20636 3937.634277 264.159973 7240.829102 265.195648 7626.876465 266.176544 14525.689453 278.175537 4977.23584 279.210785 6962.905273 280.191895 6424.087891 292.19043 8485.251953 294.207001 3560.705078 297.222382 4597.695801 297.257385 9529.955078 306.206573 3616.027344 311.272217 4965.981934 318.206451 6714.40918 321.220764 6733.039062 321.258148 112815.0 339.268646 163102.578125 346.236481 4127.166504 348.253784 11247.618164 410.302612 4599.53418 428.31662 375842.53125 446.326813 47390.585938 END IONS BEGIN IONS TITLE=CCMSLIB00013579232 PEPMASS=466.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579232 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579232 SCANS=211 53.900177 1269.352661 55.018513 1098.081177 55.054874 8241.19043 57.034164 1788.674683 57.070496 3180.624512 59.060917 5759.200684 60.572586 1035.459229 60.682755 1037.971069 63.18787 968.747253 67.054588 11616.849609 69.070274 13070.788086 71.08596 6181.115723 72.081108 1478.956299 75.026596 104542.59375 76.029884 2217.282715 77.69265 1212.210938 79.054482 7106.122559 81.070099 36404.679688 81.933083 1089.439087 82.07309 1233.978271 83.049156 2181.892822 83.08564 10786.913086 84.080917 1792.516235 85.028564 2630.098633 85.065071 6196.15918 86.096687 1545.304443 88.403542 1066.005249 91.05455 6674.615234 91.265427 1117.411377 92.05291 37818.664062 93.069962 20252.095703 94.073776 1186.455811 95.049141 1926.675903 95.085625 40334.890625 96.089157 2461.298828 97.06488 1949.915771 97.101456 8562.486328 98.98452 2224.409912 99.080536 7428.212402 101.059883 9281.273438 103.038979 1794.395752 103.11676 1159.640625 105.069901 17979.150391 107.085541 28246.988281 108.088753 2136.239258 109.064766 2768.897949 109.101273 31353.310547 110.10463 1519.082642 110.774788 1165.965454 111.044044 1409.344604 111.080505 8774.477539 111.117256 2015.547485 113.096268 14788.55957 115.075745 5275.495117 115.655602 1375.626465 117.069901 5262.022461 119.085632 18115.867188 121.064987 2527.390869 121.101204 31961.605469 122.104492 1383.459595 123.044197 2255.11084 123.080093 4849.04541 123.11673 10498.141602 125.096207 7221.477539 127.111755 1978.366455 129.054901 2090.784424 129.069565 1906.355347 129.091553 2311.873291 131.085526 10743.399414 133.101227 21095.730469 134.104416 1918.869141 135.080475 6260.208984 135.116882 24509.861328 136.120514 2101.75415 137.060287 6042.400391 137.09613 5673.639648 137.132385 2244.461426 139.075409 5901.382324 139.111633 2807.651367 143.070633 2745.875244 143.085373 4844.67041 145.1017 14510.560547 146.105164 2200.729492 147.080215 1355.798828 147.116928 28846.292969 148.120361 5144.106934 149.096313 3129.200684 149.132629 21110.998047 150.13591 2055.063965 151.075409 14292.68457 151.111679 4809.600586 151.148926 1444.565918 155.010315 2114.339111 155.085571 1360.111938 157.087158 2987.581055 157.101578 7579.548828 159.080505 1825.211914 159.116867 23385.416016 161.096375 4699.675293 161.132645 28262.255859 162.136154 2564.772949 163.075134 2795.179443 163.112122 3056.543213 163.148392 8188.703613 165.091293 6117.412598 165.127838 6007.4375 169.101242 2071.013672 171.117035 7360.195801 173.13208 14842.716797 174.094696 11480.149414 175.111893 8324.137695 175.148163 14424.207031 176.151596 1526.502441 177.09053 2112.982178 177.127274 5370.10498 177.164078 6139.388672 179.143204 2236.55835 183.116882 2537.176758 185.132187 9226.813477 185.260147 1346.149658 186.136673 1225.892822 187.111847 2011.502563 187.148132 15709.848633 188.151184 1521.539551 189.127457 5676.552246 189.163483 10394.805664 191.10672 5328.693359 191.143188 3031.17627 195.117874 1594.785278 195.137344 1510.047363 197.133179 2788.334717 199.148575 7251.643066 201.127197 2063.576416 201.164017 20776.078125 202.12439 1626.887939 202.16629 1514.279175 203.106201 1262.949219 203.142548 5109.492676 203.179535 11646.027344 204.183319 2668.389648 205.123062 1757.26001 205.158951 2758.411133 211.148376 6312.456055 213.16333 14752.69043 214.167679 2254.422119 215.14595 1601.171021 215.179855 32037.029297 216.182129 2380.575684 217.19458 2649.452148 219.137497 1610.837524 219.174759 2786.401123 225.165024 4460.268555 227.179596 14718.225586 228.184891 1696.823853 229.158661 5207.476562 229.19455 8829.519531 230.199173 1689.440308 231.17392 1960.738037 231.210953 1913.896973 239.179779 5382.100586 241.194946 11923.548828 243.174088 4794.767578 243.210983 7579.850586 253.195221 7790.996582 254.202728 1607.93396 255.210571 27747.064453 256.214813 7221.51709 257.188904 2679.597168 257.227844 2156.300781 267.172424 1534.266235 267.210266 2045.259399 269.227875 2023.9198 270.194061 1459.140625 271.204956 2431.485107 273.22113 1996.562256 275.201111 1834.10022 276.203827 1986.678101 277.179443 2305.413818 282.188263 1632.677002 283.240967 12648.538086 284.244659 2236.423584 285.186676 1765.880859 291.198273 1473.128784 294.185425 1468.712158 297.224731 1228.858521 297.25766 9207.47168 298.262177 1372.140991 303.195129 5222.029785 320.201782 1727.058838 321.258392 12110.787109 322.224243 1597.997681 322.260681 4628.008301 331.226807 2280.064697 339.269226 18168.273438 340.27182 2547.986816 349.288849 4876.144043 367.300812 9819.283203 369.315826 2699.390137 377.282257 2395.26001 378.2883 1734.405273 382.311859 6116.096191 385.31189 2807.766113 395.292419 15908.572266 395.339966 1383.16687 396.297943 6270.185547 411.328094 1858.849609 413.305115 103268.414062 414.30777 37385.0 429.302155 1799.047974 430.313995 89463.53125 431.317657 34259.53125 447.308838 2008.570435 447.350433 2053.613281 448.326843 10241.982422 449.328918 2531.526123 465.287537 7749.99707 466.259003 2055.13916 467.314545 16428.822266 END IONS BEGIN IONS TITLE=CCMSLIB00013579233 PEPMASS=480.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Alanine conj. chenodeoxycholic acid putative [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579233 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579233 SCANS=212 80.94783 3942.997314 81.070068 8006.892578 82.478104 3093.460693 85.065063 9512.125 88.039398 13949.185547 90.976189 3787.55249 93.070038 4974.024902 95.08593 7041.196777 106.050041 119131.484375 107.085526 7786.831055 107.662262 2695.900635 109.101196 4570.374023 119.0858 6114.003418 121.101448 7934.128906 123.116539 4634.829102 128.863403 2962.921631 133.101242 6715.387207 135.116959 9076.286133 147.116867 9167.331055 149.132919 8626.325195 159.116837 6025.084473 161.132904 18875.701172 163.111679 6306.738281 163.148026 4325.422852 167.918198 2948.502197 173.132401 3325.094482 175.148636 13225.307617 177.126358 6565.901367 185.131729 3427.119629 187.148254 3524.898682 188.092834 14048.710938 189.163132 6685.64502 199.148453 6625.126465 201.163773 20884.625 203.179428 4968.743652 211.148239 7536.023438 213.164688 4095.260498 215.179688 18113.017578 219.615875 2806.783203 229.159912 5437.403809 229.195038 6718.15918 239.179459 5740.251953 241.194977 4602.51123 242.138885 3620.098633 243.174332 3696.233398 243.211105 3086.0271 257.191864 3217.044434 268.154144 6757.041016 282.17099 5354.987793 321.258362 42005.660156 339.268799 54361.890625 351.333099 2808.752441 444.311188 187197.59375 462.321136 13049.017578 END IONS BEGIN IONS TITLE=CCMSLIB00013579234 PEPMASS=482.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579234 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579234 SCANS=213 55.054653 9073.94043 56.013943 1215.435791 57.033932 1553.848267 57.070282 2261.444336 59.049507 2253.498535 67.05439 20137.351562 69.07003 13313.551758 69.073166 1380.900879 71.085732 2358.9021 75.026413 325296.03125 76.025688 5759.089844 76.029732 26196.5625 77.017952 2684.441162 77.022186 53488.433594 77.845337 1432.020386 79.054138 17226.421875 81.069901 57874.460938 82.073143 2372.477051 83.049194 3597.75 83.085571 19501.289062 83.517883 1489.838501 85.064743 27699.119141 86.09655 1894.152222 90.03701 6411.173828 91.053841 15200.197266 92.052681 90671.96875 93.05629 3344.256592 93.069725 41330.367188 94.048302 15948.893555 94.073006 3010.117676 95.048706 2436.099121 95.085388 62998.152344 96.0886 3478.366943 97.064667 6386.605469 97.101112 6378.780273 98.060051 12693.788086 99.044525 2215.029541 99.080345 2996.094238 100.047234 1334.785278 104.106949 7848.873535 105.06974 39761.515625 106.073067 3247.558838 107.049301 1911.830322 107.085396 63129.367188 108.011162 6203.062988 108.047607 60728.910156 108.088631 6196.612793 109.064682 6160.37793 109.101158 50823.480469 110.104515 2859.570312 111.080444 12418.292969 113.095978 2105.61084 117.069733 6253.595215 119.085526 47826.894531 120.080902 1984.225708 120.088547 5432.798828 121.064438 2960.461914 121.101143 65046.699219 122.104393 7081.138672 123.080215 12836.000977 123.116638 18174.289062 125.095978 10969.083008 126.021919 329115.625 126.091011 1973.589844 127.025131 7934.102051 128.017487 20995.460938 128.025238 2081.636719 129.069504 3263.06543 131.085495 25225.876953 133.10112 57554.734375 134.104187 6537.274902 135.080154 5988.125977 135.116791 89349.0625 136.120407 10611.946289 137.059799 7458.157715 137.095947 9851.193359 137.132324 1665.252197 138.091034 1979.847412 139.11171 3103.727051 141.069031 2432.21167 143.070404 1810.913696 143.085449 12557.518555 144.087585 1981.21582 145.101135 43341.191406 146.104294 9300.927734 147.080841 2358.1604 147.116714 83326.117188 148.119797 12233.004883 149.095825 10372.05957 149.132385 75251.320312 150.099457 2214.818848 150.135956 14054.374023 151.074677 1631.593018 151.111603 9125.779297 152.115067 1855.730225 155.08522 6920.120117 157.100906 18765.367188 158.105072 6186.764648 159.103699 2086.992432 159.116745 57993.9375 160.119843 9381.150391 161.095551 7646.736328 161.132248 102481.757812 161.145828 3553.644287 162.112335 3605.115967 162.135574 13541.036133 163.111343 34615.640625 163.148178 26987.037109 164.11496 6307.061523 164.151703 3323.703857 165.09082 2656.096191 165.127258 2019.397705 169.100784 8735.540039 170.104691 2332.874023 171.11702 15505.047852 172.078186 2496.824463 172.119293 2659.457031 173.096558 3002.243408 173.132385 34202.996094 174.094757 15600.055664 174.134918 2295.202637 175.097702 2578.378906 175.111633 22953.068359 175.14798 72512.859375 176.115433 6305.91748 176.15184 13790.4375 177.127289 45899.707031 177.163605 3293.723633 178.130524 5948.385254 179.106644 1763.623413 179.143524 2248.284912 180.03215 1953.33313 183.11676 10132.633789 184.073181 3547.009766 184.119843 7336.679688 185.095901 2796.100342 185.132416 30873.742188 186.135513 8169.48584 187.112 5346.005371 187.148315 24331.433594 188.114578 2031.770386 188.151367 2870.808838 189.127655 19838.595703 189.163696 42784.578125 190.131607 5060.105469 190.166321 3604.205322 191.143417 12988.043945 192.146286 2757.359863 194.047531 2007.940308 195.116272 3233.561768 197.132843 15808.173828 198.136292 5770.078125 199.110352 2092.616455 199.14801 34214.894531 200.151657 7966.015625 201.163864 106212.671875 202.167709 14235.410156 203.142548 14828.077148 203.180008 16338.509766 204.182404 3648.514404 205.1586 6044.985352 206.048859 2632.416992 207.116547 1724.694458 208.063675 86110.578125 209.066772 6053.23291 209.132751 19486.414062 210.059555 2364.601318 210.136169 14566.848633 211.148315 31579.091797 212.151367 12316.173828 213.127762 3732.518555 213.163559 31113.792969 214.166672 8844.336914 215.142838 8848.692383 215.17926 77299.460938 216.182358 15067.777344 217.159378 12842.623047 217.19455 2444.282471 218.161362 1919.954712 219.137192 2174.611816 221.131195 2351.194336 222.078049 10804.537109 223.147217 9659.092773 225.127197 2447.100342 225.1633 16720.808594 226.166199 5798.846191 227.143188 11776.855469 227.17894 17933.861328 228.145721 14228.054688 228.181381 3666.118164 229.159149 23425.214844 229.194199 18011.142578 230.161148 2903.460693 230.198563 2459.593262 231.174316 12091.477539 232.176208 2925.624756 234.078384 6326.734375 235.147415 7452.680176 236.094177 2971.116943 236.151306 7105.19873 237.161743 7214.363281 238.166428 2134.867188 239.179321 16416.517578 240.145142 1884.931641 240.182281 6597.867676 241.157532 3735.361328 241.193817 6623.174805 243.136398 7353.643555 243.174393 12684.935547 243.210342 17391.728516 244.140045 8054.671387 244.177368 1797.595093 244.213501 1534.469116 245.188858 3519.207275 248.094055 5806.994141 249.162842 3400.447266 250.165634 2301.781982 251.178528 7841.585938 252.183258 1778.073608 253.156799 3306.49707 253.193542 10290.585938 254.159149 8978.436523 254.199356 3207.083008 255.171356 1966.418701 255.209412 9797.669922 257.188477 18278.689453 258.191345 5394.00293 260.094208 1849.151978 262.109589 9777.339844 264.181549 2235.297119 265.194061 7037.738281 266.15921 1764.28418 266.197357 1838.075195 267.170868 2798.460938 267.205933 1850.913208 268.177734 3029.069336 269.18869 2816.467773 270.192719 1883.332153 271.204834 3053.938232 274.108978 3475.949219 276.124969 8127.194824 278.198822 2221.11499 279.207581 4914.90332 281.226227 2281.295654 283.202576 2483.291504 285.254944 2017.382324 288.124725 19588.472656 293.221924 6430.935059 294.190887 2431.110596 294.22522 2430.894043 295.240631 3288.42627 297.21991 2024.291748 297.255402 6578.33252 300.124786 10193.939453 302.141235 16388.113281 307.240417 3669.93335 308.242981 6692.994629 314.141571 13501.545898 315.14328 2122.462158 316.155823 9924.368164 317.227234 10791.836914 318.228363 21698.304688 319.239807 14551.067383 320.241699 2819.325195 321.220306 2508.744385 321.256409 48287.917969 322.259888 15554.892578 328.15567 10111.397461 330.173462 2817.697998 335.23764 20018.726562 336.238892 42862.777344 337.249329 29614.519531 338.254181 16242.412109 339.267548 95504.46875 340.270935 27656.791016 342.170105 8576.819336 347.269501 2456.542236 353.246033 12740.302734 354.170349 8421.609375 354.249481 23200.890625 355.257782 9544.585938 356.188385 3486.316895 356.259552 2142.834961 365.282623 6763.409668 368.188385 3345.561035 379.279572 2177.571289 382.202087 10200.50293 382.310303 15464.848633 383.305573 2230.01123 393.277161 6151.777832 394.28421 2164.188477 398.303162 6735.345215 400.320648 23484.992188 401.322784 7407.174316 411.286469 9085.009766 412.292816 2330.826172 413.301208 6165.965332 418.328796 3535.41333 423.139282 1623.528076 427.285583 18137.193359 428.296326 29318.53125 429.299683 19622.203125 430.301941 3383.83374 431.312073 2802.907227 434.325287 2943.114746 445.296661 25670.296875 446.308289 47392.925781 447.297089 13716.226562 447.350098 8232.089844 453.74292 7953.003418 463.310699 23223.591797 464.280609 216521.890625 465.28363 68255.03125 466.282135 16929.753906 477.975891 1678.686157 481.25473 2297.023438 481.321442 18991.769531 482.31073 9840.638672 483.317627 6644.818848 END IONS BEGIN IONS TITLE=CCMSLIB00013579235 PEPMASS=482.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579235 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579235 SCANS=214 55.05505 5200.628418 57.070744 1778.506226 59.049934 1389.404053 67.055023 7255.13916 69.070709 5702.398438 74.060127 11298.987305 74.096603 19997.908203 75.020599 15446.213867 75.022514 22169.214844 75.026482 424749.96875 76.026245 3227.761963 76.030441 14041.363281 76.03997 5529.219727 77.022118 12911.922852 79.054993 5775.333496 81.069923 23507.380859 82.073982 1602.310181 83.049988 1551.149048 83.086159 5039.868164 85.064972 14377.12207 86.097641 1395.465454 91.055031 2514.741699 92.047523 8331.394531 92.052742 121809.484375 93.056915 2268.637939 93.069901 16037.085938 94.049126 3118.870605 94.964622 1847.019287 95.086449 28276.001953 96.089462 2739.473877 97.065399 1247.463867 97.102089 2103.581055 98.060989 5586.651367 99.081093 1932.899048 105.069862 13924.761719 105.27504 1290.403442 107.085541 30557.582031 108.012032 2390.897217 108.047806 23264.695312 109.065857 1663.892822 109.101212 19670.226562 110.105705 2100.833496 117.070847 2855.409668 119.087036 17965.080078 121.101387 27704.474609 122.106079 1966.950439 123.081215 2771.658203 123.118103 6247.369629 125.097603 5712.806641 126.013458 7928.932617 126.022057 136093.78125 127.026207 2045.134888 128.019211 6213.23291 129.104111 1349.836304 131.087311 6554.193848 133.101456 22327.083984 134.105835 2966.364502 135.082458 1456.019775 135.116959 36252.824219 136.121689 1367.80188 137.09726 4964.242188 137.133438 1693.799805 143.087357 6054.739258 145.103058 16711.423828 147.118851 32645.644531 148.121536 2890.875732 149.09761 4779.549316 149.132523 43284.921875 150.137817 5407.045898 151.113571 5300.580566 157.103241 8557.191406 159.116791 33052.664062 160.121735 2981.116455 161.097763 1495.641724 161.132324 45368.140625 162.114059 2123.25293 162.137909 5492.054199 163.111893 13909.898438 163.150528 11609.316406 164.153717 1534.289673 169.102524 2528.198486 171.118851 7884.058105 172.081635 5926.648926 173.132416 13244.796875 174.097244 8899.761719 174.138321 2203.842773 175.114563 8827.185547 175.134735 2564.9021 175.148041 32658.933594 176.153641 5551.366699 177.127213 14011.617188 177.166168 3008.973877 183.119919 5842.221191 184.076492 1344.245728 185.135422 10861.586914 187.148834 10782.889648 189.13028 11880.669922 189.163788 16095.910156 190.169571 2122.908203 190.528931 1355.361938 191.145813 8621.34375 195.119156 2001.647339 197.13562 6936.686035 199.148331 10797.783203 201.129974 2190.56665 201.163925 46996.890625 202.170609 8395.474609 203.146286 7836.449219 203.182602 7431.649414 204.186264 1488.699829 205.161301 2581.075928 206.051682 1923.471313 208.063919 40133.074219 209.135544 5252.550781 211.148865 15959.421875 212.154312 2138.282715 213.130417 3048.825195 213.163803 15972.075195 214.170303 1540.800537 215.1828 33821.160156 216.18605 7420.292969 217.161316 3182.68042 222.082062 2584.254883 223.151459 6225.437988 225.167282 9316.759766 227.145096 3124.081543 227.179214 9858.661133 228.185135 1582.165894 229.158783 13590.639648 229.198166 8902.789062 230.166016 2774.213867 231.175247 2901.255371 237.164734 3618.550537 239.182709 7271.376465 240.184433 2088.754395 241.160721 3077.922119 241.197968 2475.505615 243.17778 7495.469238 243.214188 8272.109375 244.216904 2064.937744 245.192001 2149.868896 248.098083 1974.819336 251.18158 2843.944336 252.188797 1933.236938 253.197479 2935.119385 254.160599 1800.663086 254.203812 2743.455078 255.179001 1937.450562 255.213058 1880.429443 257.193146 6900.818848 260.098969 1489.449585 262.114441 5756.863281 263.181335 2113.324707 265.196625 2185.181396 274.115051 1977.725098 276.1297 2105.946533 281.228271 1938.210938 288.125031 9202.041016 295.245544 2498.812012 297.258911 2463.230713 300.13089 2272.462158 302.146332 8646.333008 314.146637 5974.774902 316.162323 5197.759277 319.240875 11264.90625 320.250427 5432.384277 321.257385 27024.892578 322.266602 7823.691406 328.162903 2566.995117 337.251099 21950.671875 338.261719 5464.01416 339.268066 49993.039062 340.270599 16737.054688 342.177521 3095.686523 354.179749 5280.998535 354.255737 2387.771973 355.263641 9603.854492 356.193573 1634.754272 365.288727 1901.703613 368.193451 2057.176025 373.278198 2105.561035 382.210968 5655.652344 382.310028 13040.672852 398.313385 6269.563477 400.326538 6023.467285 407.00647 1360.721191 407.644592 1480.609863 411.294037 3108.780273 416.319855 6122.689453 417.319946 2700.66333 428.298706 21260.429688 429.301697 13701.790039 430.307739 3076.529053 434.325867 17897.603516 435.335114 2663.360352 445.311249 1932.872192 446.308746 65373.445312 447.320587 22178.458984 448.316345 1906.424805 464.292664 94105.171875 464.340057 9198.970703 465.29599 34530.601562 466.285675 9999.121094 482.322052 10424.473633 483.326508 1766.687622 END IONS BEGIN IONS TITLE=CCMSLIB00013579236 PEPMASS=487.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Tyr-CDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579236 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579236 SCANS=215 53.039238 780.112488 53.344654 745.930298 55.018314 1613.964233 55.054817 24249.216797 55.922348 817.382446 56.058186 1674.659058 57.009937 768.971497 57.034058 1510.044556 57.070431 6601.897461 57.513252 855.643616 59.049709 4007.833984 59.790138 715.715149 60.0812 1237.786621 62.582321 1001.594971 67.05468 21691.736328 68.058121 970.766846 69.033997 1734.274536 69.070274 16431.320312 70.065552 2183.870605 71.04953 5493.666016 71.085938 6428.623535 72.081215 1609.671631 79.054504 12593.847656 81.03376 4578.765625 81.070145 57991.929688 82.07341 1164.302002 83.049355 15174.665039 83.085747 12899.195312 84.052406 1044.417236 84.080917 8364.125 85.028641 7125.071289 85.065018 13882.133789 85.271896 952.370178 86.096611 9121.996094 87.044182 1225.785889 88.826202 845.844849 89.059937 1817.103882 90.759819 953.015564 91.054298 12836.554688 93.070091 43325.675781 94.073418 3955.928467 95.049377 4964.631348 95.085716 82121.976562 96.08905 6242.358887 97.064934 12405.306641 97.10141 10400.541016 99.044212 5294.04834 99.080521 10149.119141 99.326035 922.623535 101.060043 2031.071045 105.070183 34491.234375 105.073685 1226.419556 106.073418 1649.361328 107.049484 6281.802246 107.085846 65999.117188 108.089142 7412.351074 109.065125 14070.041016 109.10154 90382.75 110.071465 1106.654785 110.104797 6982.466797 111.044434 5317.266602 111.080826 15027.707031 111.11692 3359.070312 111.937416 901.226929 113.060028 5381.957031 113.09639 4990.268066 114.066475 8994.68457 117.070152 9263.477539 119.086006 62587.476562 120.089218 7110.668945 121.065186 9549.02832 121.101624 65024.632812 122.104919 5747.627441 123.044479 1214.551758 123.080833 16319.759766 123.117325 22030.816406 124.120628 1843.878662 125.060287 2096.190918 125.096687 16533.90625 127.075943 4556.297852 127.112213 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5785.412109 489.283203 3876.075439 489.341705 4449.678711 END IONS BEGIN IONS TITLE=CCMSLIB00013579237 PEPMASS=487.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Tyr-CDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579237 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579237 SCANS=216 53.039238 780.112488 53.344654 745.930298 55.018314 1613.964233 55.054817 24249.216797 55.922348 817.382446 56.058186 1674.659058 57.009937 768.971497 57.034058 1510.044556 57.070431 6601.897461 57.513252 855.643616 59.049709 4007.833984 59.790138 715.715149 60.0812 1237.786621 62.582321 1001.594971 67.05468 21691.736328 68.058121 970.766846 69.033997 1734.274536 69.070274 16431.320312 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469.223175 1413.02417 469.294861 4949.474121 469.331879 12899.40918 470.33548 5532.240234 471.237976 1052.17041 471.275909 1713.761475 471.309418 4620.644043 477.437164 1239.326294 487.231567 4801.61084 487.266907 11669.339844 487.309296 4423.194824 487.342987 20184.529297 488.233826 1002.311584 488.269958 5695.248535 488.304626 1825.573853 488.339722 20868.03125 489.213348 1092.415649 489.247437 5785.412109 489.283203 3876.075439 489.341705 4449.678711 END IONS BEGIN IONS TITLE=CCMSLIB00013579238 PEPMASS=490.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579238 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579238 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173.132843 23641.697266 175.111908 12769.030273 175.1483 74019.226562 177.127625 36870.066406 183.116531 4109.485352 185.132736 22099.845703 187.148224 27699.863281 189.127716 14115.717773 189.16394 19779.847656 191.143143 17409.085938 197.133499 5744.24707 198.11264 148176.875 199.147476 19762.160156 200.95195 6413.717773 201.16394 83382.796875 203.142929 16722.677734 203.179535 13688.405273 205.1604 6208.651855 211.148438 31050.089844 212.128098 11993.412109 213.163544 20953.328125 215.179565 61538.175781 217.158493 10076.796875 217.194824 4467.364746 218.920151 6845.498535 224.12825 6413.367676 225.163376 19793.625 226.14447 7909.8125 226.951569 5254.721191 227.17955 14090.811523 229.158707 16226.458008 229.195435 16532.189453 231.174408 8087.498535 238.143875 9626.182617 239.179657 26621.777344 240.160431 5149.76416 241.195496 15961.543945 243.173828 9136.808594 243.211761 17524.630859 250.144394 6687.573242 251.179321 5758.820801 252.159836 17361.724609 253.196289 5155.692383 255.210022 6179.788086 257.190094 13173.255859 264.160004 11713.555664 265.195343 9164.841797 266.175903 23190.048828 276.158264 5210.483398 278.175232 31102.701172 280.191101 14796.110352 290.175201 14882.634766 292.190826 39182.378906 293.227814 4193.279297 294.206116 9082.532227 297.25943 16038.666016 304.192108 10744.49707 306.20636 19196.728516 318.207703 11151.582031 320.221954 15054.803711 321.258057 105390.328125 332.221039 11567.276367 339.22702 6928.97168 339.268341 135462.328125 344.223816 9005.146484 358.235962 6079.486816 360.25 3920.300293 362.270905 4207.762207 372.252838 12296.34668 374.269501 21928.755859 388.2836 4344.649414 408.327423 10197.420898 454.332031 1274348.625 472.34256 438088.03125 474.561523 9511.205078 490.350494 13545.866211 END IONS BEGIN IONS TITLE=CCMSLIB00013579239 PEPMASS=492.369 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579239 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579239 SCANS=218 81.069946 8482.818359 85.06501 8150.840332 90.976677 16337.772461 93.070122 4505.757812 95.085571 8840.15625 107.085594 8366.766602 109.101089 4761.194336 118.086388 203111.46875 119.085762 5768.616699 121.101036 8926.947266 125.017876 2701.4104 126.091782 2662.476074 131.085968 4031.167969 133.101242 12305.143555 135.11702 9009.890625 145.100815 6369.552734 147.11705 20226.095703 149.132523 16895.669922 154.123367 3753.57959 154.434509 2895.380859 159.117142 8516.140625 161.132935 21470.849609 163.111221 3806.304443 171.117538 4536.78418 173.132492 6314.804199 175.112793 3034.774658 175.147873 18765.654297 177.127518 9782.917969 183.064301 2587.744629 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474.358154 6522.266602 END IONS BEGIN IONS TITLE=CCMSLIB00013579240 PEPMASS=496.378 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Lys-UDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579240 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579240 SCANS=219 60.183571 1215.92688 67.054695 1440.873657 79.054283 1509.337891 81.070038 6248.467285 83.085632 2395.975342 90.604973 1420.901855 93.069931 3180.998291 95.085548 7071.64502 105.063004 2110.954346 105.069954 47980.046875 107.08551 7693.445312 109.101219 7011.158203 119.08577 4622.940918 119.523827 1355.825684 120.08065 4694.337891 121.101181 6631.649902 122.096451 87084.75 131.070572 1652.58313 133.101105 5804.524902 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1824.800903 420.892303 1429.700562 460.357025 128733.648438 461.361298 16456.585938 478.366943 14170.008789 479.37204 1874.464844 497.357178 8569.105469 500.923004 1522.162598 END IONS BEGIN IONS TITLE=CCMSLIB00013579241 PEPMASS=500.242 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Sodium taurochenodeoxycholate - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579241 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579241 SCANS=220 51.434998 800.130981 53.954651 701.716187 55.018612 791.874207 55.054783 4360.121094 59.049656 887.534058 59.633251 790.900024 67.054642 9517.608398 69.070274 4448.508789 70.065491 2425.444336 70.073753 1028.333374 71.524643 903.736206 72.081184 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123.117226 6766.431641 123.904778 935.317261 124.076134 20387.199219 125.079491 1538.130737 125.096573 4504.325195 126.022377 208750.640625 126.091621 1196.46936 127.025703 10426.110352 128.018158 33068.605469 128.02652 5325.818359 131.08606 9564.174805 133.101654 26181.113281 134.011703 1017.699524 134.105072 4973.676758 135.080917 1267.408813 135.117279 31795.746094 136.076416 6597.622559 136.120682 5430.719727 137.05983 1732.383423 137.096725 6810.665039 138.055481 4957.856445 138.091919 36821.570312 139.076096 1391.203125 139.095322 4370.540527 139.154587 886.48584 143.085938 5104.577148 145.101486 16160.374023 146.105057 3730.922119 147.117218 28350.220703 148.004318 8584.820312 148.120605 4416.798828 149.096481 4289.095215 149.132736 23187.046875 150.091537 1001.705383 150.136154 4106.310547 151.112091 4067.560791 152.071121 1964.280273 154.086578 1539.41626 156.540298 925.102722 157.101471 9920.150391 158.104507 1642.330933 159.116959 27985.435547 160.120377 10540.279297 161.096268 1641.826904 161.132599 43504.832031 162.091339 2375.037109 162.135986 9721.344727 163.111954 11002.555664 163.138672 933.958069 163.148178 10933.399414 164.070694 6750.15332 164.115189 1495.103271 164.152115 1586.479492 165.09137 1311.020996 166.050247 5917.869629 166.086563 5445.840332 168.102066 1245.936646 169.101379 5046.369141 171.117126 9249.255859 172.120224 1386.304321 173.132904 12431.569336 174.136337 3555.751465 175.112396 7395.134766 175.141083 1241.258057 175.148514 25320.882812 175.407043 945.638428 176.115814 1375.758911 176.151978 6022.771973 177.127747 18601.873047 177.164368 1926.59668 178.131226 1404.175049 180.102219 14372.719727 182.081787 30062.101562 183.08493 1050.125244 183.117249 5792.477539 185.096649 1862.625488 185.133148 15674.282227 186.100281 1381.50061 186.136475 5629.112305 187.11235 1058.542969 187.148682 12709.03125 188.151886 1367.345215 189.128326 7390.554199 189.136002 1080.602295 189.164276 11406.748047 190.131546 1506.882935 190.168091 4232.700684 191.107452 1453.298706 191.143448 6916.996582 192.147308 1474.488525 193.104477 944.158203 194.081726 8092.988281 195.117538 1329.193726 196.097672 997.329102 197.133362 7097.739746 198.136673 2005.422607 199.112656 1369.625122 199.148865 17126.667969 200.152435 8813.360352 201.155563 1701.533691 201.164581 41506.671875 201.17392 1350.997559 202.167786 10169.941406 203.143539 6025.371094 203.179596 6719.210938 204.182648 1058.217651 205.159714 1369.303223 208.064316 42078.558594 209.067719 7525.160156 209.13298 14944.071289 210.059891 6197.303711 210.136063 8217.771484 211.148468 11230.473633 212.1521 5404.55127 213.154861 1802.704956 213.1642 11713.022461 214.167221 7104.407227 215.117142 1016.661255 215.142776 1205.258667 215.169662 1467.663696 215.179642 28952.470703 216.183456 7501.60498 217.159134 3967.820312 217.195251 1040.147217 222.079803 3828.077393 223.148621 2273.784424 224.106628 973.409302 224.152039 1094.694092 225.163803 7981.195801 226.167587 3684.818604 227.143112 9709.495117 227.179886 7904.76123 228.146439 8062.70166 228.182938 4801.324219 229.159317 10302.864258 229.195221 5712.371582 230.162628 2077.855225 231.174698 5589.650391 234.078964 1768.053833 237.164169 2021.630859 239.179398 7983.451172 241.158905 2319.075684 241.194626 3375.109375 242.163116 1655.479614 242.198654 3900.216064 243.174316 6055.278809 243.210831 6516.581543 244.178452 1255.731689 245.16481 1152.492188 245.190903 997.608643 248.095779 1754.519531 249.164352 1245.97229 250.167358 1214.579956 251.17955 4512.897949 253.195297 1160.876343 254.201035 1230.317627 255.210617 2162.123047 256.214874 1274.649902 257.128601 4611.950195 257.190796 3503.296387 258.194 1114.697998 262.110443 5119.257812 264.12793 1149.977295 264.182404 1095.885376 265.195343 3917.460693 266.11795 1543.015991 267.113129 1485.071167 271.107666 6440.541016 274.110931 1879.383057 275.102905 3684.962158 276.126038 1807.040405 284.128937 2131.544189 285.12326 5493.489746 286.108612 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356.19046 1695.983887 356.266541 7686.943848 357.270844 1869.463623 359.159698 4048.706299 361.139893 1225.614136 363.155334 207448.96875 364.15863 45281.691406 365.16037 2222.254639 368.189026 3796.879883 369.241058 1130.972046 375.155273 11685.273438 376.15741 4243.22168 382.206085 3652.948242 429.299133 1182.979858 447.348419 4128.043457 463.270935 30222.761719 464.284454 96564.617188 465.287445 45073.6875 466.288849 6874.524414 481.281464 6533.506348 482.228516 1524.214355 482.279572 1765.269775 515.643127 1141.328491 END IONS BEGIN IONS TITLE=CCMSLIB00013579242 PEPMASS=500.305 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579242 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303.145874 7163.084473 309.259308 1498.978394 310.260803 4459.75293 311.237457 5681.40625 311.274414 16302.412109 312.278229 1629.245361 314.14209 32272.015625 315.145111 2000.894531 316.158081 29320.001953 317.161499 5824.772461 319.242279 26050.970703 320.245789 41881.898438 321.258362 188058.375 322.261322 48385.207031 323.265381 1666.274414 328.158081 46609.417969 328.176392 2698.571045 329.161346 9988.974609 330.173737 24784.357422 331.17691 2555.953857 337.252869 47779.046875 338.256256 70655.515625 339.26886 330712.625 340.159027 6296.306152 340.272125 96685.539062 340.292938 3062.383789 341.275024 7960.227051 342.173157 26495.939453 343.176666 6386.177734 344.189026 5992.910645 353.162018 2312.023438 354.173523 35028.886719 355.177948 10027.299805 356.189331 23066.322266 357.193695 2532.97876 357.27948 10361.03418 358.204865 2257.657471 358.283508 2291.274414 368.189453 23571.460938 369.19281 2288.849121 370.206787 11448.277344 375.156403 5776.729004 377.172638 1983.929932 382.205231 33869.503906 383.207764 11044.84375 384.221344 20820.292969 385.225403 3334.307617 398.23645 6245.901855 408.221008 3363.78418 411.290771 1416.641113 422.235321 2619.890137 446.271698 6102.087402 447.348053 15524.916992 463.270813 53773.507812 464.283722 790624.875 465.287018 290185.59375 466.284698 38788.078125 481.280975 2687.774414 482.295044 21907.115234 483.298126 5885.146484 501.323425 1687.523804 522.93512 1638.515137 END IONS BEGIN IONS TITLE=CCMSLIB00013579243 PEPMASS=450.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Alanine conj. chenodeoxycholic acid putative [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579243 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131.085693 65783.546875 133.101395 115993.125 135.080292 7729.502441 135.116898 104558.101562 137.095993 18714.636719 138.090958 6615.432129 141.070786 8061.860352 143.085373 33385.898438 145.101166 92088.171875 147.116699 114880.546875 149.095657 15967.325195 149.132828 80573.21875 151.111679 16002.423828 155.085419 15441.111328 156.065079 14601.195312 157.101288 36651.421875 158.081146 80605.054688 159.116913 106977.101562 161.120483 10695.326172 161.132629 120702.921875 163.111176 39337.394531 163.14769 39726.527344 165.126556 8165.513672 169.101013 16831.150391 171.116577 36330.785156 172.097122 10586.551758 173.132401 63038.679688 175.111206 20804.917969 175.148315 93007.3125 177.127518 76240.617188 181.723709 5470.716797 183.116379 24852.109375 185.132812 35801.960938 187.11142 7955.104492 187.148727 43440.949219 189.127304 20196.84375 189.163513 49524.003906 191.119263 6216.597168 191.14209 17575.371094 197.132355 22898.289062 199.148041 43578.066406 200.840851 5431.328613 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432.310394 494611.6875 450.320465 98711.304688 467.666473 6734.802734 END IONS BEGIN IONS TITLE=CCMSLIB00013579244 PEPMASS=450.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579244 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579244 SCANS=223 50.605312 1190.250122 54.958515 1404.980103 55.018208 3508.814941 55.054646 24079.371094 57.03392 24066.376953 57.07032 10698.305664 58.364872 1437.540405 59.04948 2904.539551 67.054527 101404.90625 69.033707 1745.526123 69.070122 28131.072266 71.049217 2555.173096 73.064888 2080.934082 75.620399 1719.896484 76.03949 157930.859375 79.049911 2656.783936 79.054344 70992.148438 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135.116699 162180.140625 136.120102 9241.972656 137.096252 20798.447266 137.132538 7235.962402 139.111679 7791.515625 143.085068 1646.297119 145.101013 13338.738281 147.079742 2511.515137 147.116745 53549.363281 148.120285 2738.919434 148.925369 3906.575195 149.132523 26952.695312 150.135178 2057.434326 151.111755 7470.712402 153.127258 5740.905273 157.100662 2817.907471 158.08078 19412.386719 159.116913 16734.091797 161.096237 3812.100586 161.132629 26861.736328 162.135971 3481.39917 163.111542 10556.230469 163.14827 8019.548828 165.127991 3164.12207 169.100906 2551.752197 169.122223 5755.601562 171.101593 7837.614746 171.116364 3257.983154 172.096649 1859.388062 173.132324 9311.632812 175.148087 366948.40625 176.151321 24924.3125 177.127457 10886.486328 180.102081 2870.487549 185.132538 7021.665527 187.147919 10799.870117 189.127213 7344.533691 189.163742 9852.001953 191.142838 2703.670898 193.158539 151040.375 194.162048 10008.460938 195.137619 25105.378906 197.131943 2670.1875 199.148346 7252.765625 201.163315 20879.287109 203.142929 7362.842285 203.179642 2924.467041 211.148849 7751.67627 213.163559 10910.983398 215.179413 18855.552734 217.159119 2265.064697 224.128448 2152.149902 225.163116 6657.967773 226.143204 2035.01062 227.178482 6044.34375 229.158401 9762.085938 229.195251 6630.555176 231.174179 3564.128418 235.169006 6473.535645 238.143768 2526.949707 239.179932 6332.005859 241.195328 3455.401123 243.17189 1987.473267 243.209503 3178.195557 251.178604 2281.124512 252.160904 2985.158203 252.20665 2124.026611 253.178925 25562.091797 255.157959 11716.927734 257.188568 2703.796143 266.177155 1860.143311 279.211121 2086.311035 290.170074 1707.042725 313.200073 47913.015625 314.202362 3298.300781 321.257446 34902.292969 322.261139 3140.531738 331.149841 2805.953613 331.186493 3212.128174 339.268188 56712.3125 340.271729 7707.116211 355.211731 2168.783203 357.279816 6520.565918 391.212769 10899.064453 413.300079 2157.512207 414.300079 77591.882812 415.303162 9048.431641 432.31073 37576.519531 433.311829 2808.35376 447.34549 21885.158203 448.349548 6657.819336 451.172668 19680.005859 451.231995 12634.055664 END IONS BEGIN IONS TITLE=CCMSLIB00013579245 PEPMASS=449.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579245 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579245 SCANS=224 53.894398 1066.923584 55.117107 1117.37915 66.084229 1273.02063 67.054214 1237.323242 67.165192 970.706177 69.070236 1294.685791 72.139084 1122.932129 75.026428 127897.984375 76.026093 1517.605957 76.029739 4195.391113 77.022446 2712.683594 81.07003 10407.364258 83.317459 1159.568359 85.065666 1278.997192 86.657661 1222.022705 92.052681 31235.101562 93.056351 1842.140503 93.069984 4649.041992 93.524879 1239.171021 95.08567 6249.335449 98.0606 1885.070312 105.069984 2328.264648 107.085693 8589.842773 108.219505 1371.703613 109.101639 1799.846191 110.05867 1410.002319 117.418564 1259.616455 119.0858 2996.340576 121.101357 6936.001953 125.095886 1971.9104 131.086044 2980.813721 133.101303 7858.058594 135.11702 6283.677246 136.120163 2387.595703 145.101105 2000.960571 145.83371 1099.285645 147.117065 8035.702148 149.095795 2093.856689 149.13269 7747.575195 157.102158 1383.250244 159.117279 6984.216797 161.132217 14835.685547 162.136612 1302.102295 163.113266 1270.214966 171.115601 1353.843384 172.079346 1847.507568 173.133072 2122.733154 174.095047 10301.067383 175.097733 1429.50354 175.147812 8821.826172 176.151291 1760.069336 177.112579 1268.312378 177.12793 5496.302734 185.133438 1925.680176 187.148453 2474.427734 188.152847 1797.547241 189.126068 1430.989258 189.164536 5069.245605 191.143173 1877.189209 199.148666 1722.5177 201.162613 11410.183594 203.142548 1796.044189 203.178604 1264.482056 211.149017 2715.353516 215.18013 7148.289551 224.863174 1251.150024 225.1651 1899.253052 229.158966 1946.622314 233.228195 1278.442383 239.178574 2484.719482 242.157959 1761.918701 243.559662 1259.104858 254.157318 2582.146484 257.189758 1496.128052 268.173431 2376.400391 321.259369 8805.696289 322.262451 5639.545898 339.266693 12995.359375 340.271515 7776.3125 400.321014 2259.894531 430.313416 39078.207031 431.315857 28261.535156 432.316284 2345.672852 448.324097 11505.119141 449.327789 13385.705078 450.32251 1443.385864 466.151337 1240.49939 END IONS BEGIN IONS TITLE=CCMSLIB00013579246 PEPMASS=566.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Citrulline-bMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579246 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579246 SCANS=225 85.064972 6251.998047 90.976913 7409.681641 93.069984 4452.387207 95.085678 6748.043945 105.069366 3593.652344 109.101265 6273.364258 113.071106 43439.082031 114.055008 10291.975586 115.086754 65302.054688 119.513367 3002.154053 121.101273 7407.984863 133.100693 6409.515137 135.117432 3584.756104 141.06572 4089.056641 145.100403 4195.219727 146.956024 2651.804199 147.116776 9341.329102 149.132263 4842.55957 157.101639 3725.707764 158.964127 6376.625 159.07666 161110.15625 159.116974 14245.225586 161.132538 21017.363281 163.112228 3021.08667 165.589661 3454.389893 171.420807 3083.175537 173.132507 8242.327148 175.11264 4532.282715 175.148163 5467.558594 176.103745 7109.557617 185.133057 8414.612305 191.142456 3666.126465 197.132446 5603.963867 199.148468 8801.472656 209.132111 4781.572266 211.148544 4377.937012 213.162552 7475.835449 223.147369 5247.730469 225.164017 4301.054199 226.952896 15012.030273 227.142471 3438.372803 237.164047 4257.660156 239.179688 7643.970703 241.119019 8352.401367 241.159103 4252.243652 241.195663 4092.879883 263.178864 4086.757812 272.270111 3602.258301 277.196838 4009.427979 309.257294 6032.647949 319.241791 31888.591797 325.249634 3885.504395 337.253204 55485.671875 355.263397 21907.132812 419.630493 3378.229492 451.333344 4249.570801 469.344116 35681.371094 487.298889 3427.396973 487.354675 36648.609375 495.322296 37210.246094 500.231689 3011.549316 505.366211 7371.519531 513.333069 81572.03125 530.359741 9228.592773 531.342773 8538.203125 534.378113 3350.793213 548.369202 14703.374023 566.36084 105619.625 END IONS BEGIN IONS TITLE=CCMSLIB00013579247 PEPMASS=537.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Glutamine conjugated cholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579247 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579247 SCANS=226 52.529884 686.051697 56.050045 1639.390259 57.070393 792.803467 67.054657 3726.372803 69.070343 755.796936 70.065498 8480.021484 72.081154 5026.856445 72.91301 751.550842 73.028687 784.697083 73.885231 767.529724 74.401817 764.942078 75.139 862.459534 77.43235 700.997192 81.070198 6366.380371 83.049416 1209.547729 83.060585 24435.691406 83.085716 1616.952759 83.637833 719.33252 84.044586 35213.046875 84.080956 21154.128906 85.064941 6870.886719 85.084389 955.679138 86.096558 10622.291016 89.604546 920.449341 91.054443 952.697083 93.070099 5139.589355 95.049278 1966.74353 95.085632 7979.199707 101.071175 18007.359375 102.055099 15004.790039 104.0532 1012.026855 105.070145 4163.035645 107.0495 1156.63147 107.085785 7623.509277 109.065247 2079.268799 109.101494 5204.643555 111.080696 3782.216553 116.070969 1316.086548 119.085899 4885.077148 120.081299 3831.187256 121.101532 5493.1875 123.080986 3976.074219 123.117165 3526.258057 125.096535 4108.700684 126.022453 11600.864258 129.055786 1134.882568 129.066284 120049.625 129.102463 8426.736328 130.0504 131810.171875 130.069885 6002.345215 130.086807 7832.25 131.05368 7269.294434 131.086136 4700.857422 132.102509 1056.161743 133.101715 6047.869141 135.0811 1243.078613 135.117386 3584.832275 136.076721 1106.892456 137.060303 5285.962891 137.096802 1935.546631 145.101593 6926.655762 146.104858 1417.507324 147.076859 124639.90625 147.112991 3663.073975 147.117584 4209.756348 148.004333 41556.816406 148.061127 1460.199341 148.074753 931.645508 148.080276 7294.042969 149.096527 2027.223022 151.112411 1064.032593 157.101318 3872.598877 159.117233 7850.353516 160.120163 1644.964722 161.096329 1656.662354 161.132736 6933.78418 163.111908 3517.529053 163.148514 2066.370605 165.091537 833.74054 165.127823 1600.394287 166.086807 1562.318481 166.210938 1084.066284 171.117172 1603.739868 173.096512 1205.542725 173.133118 5970.348633 175.112183 4239.554688 175.148849 5284.192383 177.127716 4637.92627 180.102417 5275.914551 183.117386 1581.558105 185.133224 5841.024902 187.113419 1049.69812 187.148804 1791.964478 188.071198 914.603394 189.128265 1831.014038 189.164948 1237.286743 191.143921 1640.546631 199.149139 5775.160156 201.164658 1781.143066 209.13327 5849.665039 211.149033 5226.153809 212.152252 971.713379 213.164642 4376.702637 223.148087 1870.34436 225.164139 2048.419922 227.143005 1533.49353 227.179337 1247.894165 229.117752 1061.571533 229.159149 1785.971313 236.092667 1313.445679 237.1642 1978.213989 239.179642 1628.840454 241.158051 1241.133667 243.175461 965.575378 249.163376 1274.024048 253.195557 1279.314697 255.17424 1070.156616 255.211594 995.473694 263.138824 901.567749 263.180389 1056.14978 271.205811 1178.183472 279.210846 1008.072083 291.158966 1391.136841 301.155273 4207.653809 303.169586 1549.654175 309.258209 1385.095215 319.242462 13387.614258 320.245544 3274.113037 324.12442 1211.783325 337.253143 20870.939453 338.256714 5473.51416 355.263641 7637.734375 356.266602 1567.10144 377.246552 1099.756836 395.255371 1812.1698 413.266296 1218.347534 414.166534 1189.245361 447.347595 1234.806519 480.498108 966.090149 483.322876 7653.937988 484.251282 1394.593384 484.307678 4879.943848 501.333282 15646.007812 501.368317 1585.090088 502.261292 1180.827515 502.338684 6724.433594 502.369812 1088.485596 519.344727 7912.57373 519.380127 2440.181885 520.269531 1313.347412 520.349915 3502.023682 537.3573 1643.574463 537.391602 7981.799805 538.283325 1370.100952 538.394653 4261.055176 551.649475 1033.965942 END IONS BEGIN IONS TITLE=CCMSLIB00013579248 PEPMASS=537.39 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0945; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006581995, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579248 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579248 SCANS=227 67.054878 2518.260498 68.510956 1043.381958 69.070641 2649.969727 70.065323 9512.015625 72.081566 7070.391602 74.061058 1564.232056 74.084648 1119.447021 79.054718 3458.18457 81.070732 7542.133301 83.086571 1123.169189 84.04493 2116.198242 84.080894 58328.992188 85.065422 2405.185791 85.084846 2108.19873 86.096451 41945.003906 91.054802 1755.527832 91.225571 1268.128418 93.065208 1257.141846 93.070297 3436.377686 95.04985 1839.107178 95.086273 8291.337891 97.065369 2201.896973 97.102028 1934.880005 102.055351 2627.156982 105.070953 5374.111816 105.345627 1150.632935 107.049744 1258.72229 107.085571 10074.27832 109.065987 2050.625977 109.102501 6179.467285 110.072296 1578.052856 114.05584 1196.068848 116.071693 1807.199707 117.069702 1189.311035 119.087074 6658.415527 120.081047 18207.740234 120.885147 1428.140015 121.029099 1648.318481 121.066124 6031.07373 121.102554 6320.851562 121.469528 1194.241089 122.942169 1158.015869 123.044876 9024.220703 123.081551 5282.624023 123.118019 2316.369629 125.097824 5144.811523 126.022102 14996.125 128.070862 9607.564453 128.584656 1210.461548 129.102356 43977.683594 130.050262 9988.332031 130.086472 41583.261719 130.107697 2661.127441 131.0867 4407.101074 132.066116 4079.28418 132.103668 6444.455078 133.066483 1563.699463 133.101547 9295.530273 134.469757 1396.252686 135.118607 5252.14502 137.060745 3838.2229 137.098022 1907.056152 143.087189 2320.103516 143.107574 1422.389526 145.102966 8216.325195 147.07814 1434.882568 147.115356 34487.714844 148.004059 12368.75293 148.060287 12566.06543 148.119293 1377.744751 149.061462 2787.09668 149.097672 1951.286987 149.134232 2140.798828 151.11264 2289.129883 153.092499 1602.772461 155.086746 1175.292114 157.090012 1238.12439 157.102722 5438.588379 159.093719 1398.01416 159.116928 14235.533203 160.122086 1523.452759 161.097397 1755.904053 161.134415 7041.489746 162.13681 1362.463867 163.113632 1314.779053 166.087189 3784.254395 167.070358 10685.21875 169.102951 1834.928345 171.118454 2866.383789 172.122238 1281.399658 173.134842 6670.809082 175.113251 1587.525635 175.150696 2006.014404 177.129395 2735.705811 180.104538 5832.278809 183.11908 2274.668213 185.135254 6455.795898 187.077103 2080.862305 187.112579 2720.513428 187.150284 5187.696777 189.129379 2646.252686 189.165268 1891.502563 191.145065 1824.667969 195.119156 1386.156494 197.134903 2775.673828 198.002396 1399.235962 199.151154 7844.980469 201.165466 2907.357422 203.14534 1882.946167 209.132492 10247.805664 210.357849 1490.61499 211.15123 5438.324219 211.498688 1283.130249 213.167191 6164.150391 215.183121 1305.939819 219.140686 1562.078491 223.150726 4797.816895 224.154327 1329.54187 225.164444 2299.72583 227.143829 9065.083008 227.181442 3371.252441 229.160294 6302.867188 230.162628 1444.120361 231.175842 1531.936157 233.166367 9730.196289 237.165527 2249.322021 239.181473 2156.202393 241.16185 1734.170166 241.197006 1474.49585 243.176712 2862.621338 261.161072 9897.069336 263.18042 1381.167358 267.183167 1393.648193 279.174316 5605.36377 295.209106 1532.755981 301.157043 1900.490723 319.241241 11892.679688 320.250488 1818.338501 337.251923 19370.736328 338.262482 5914.178711 355.263672 8616.373047 369.24469 1349.127686 413.139374 1448.003906 447.352203 3061.222168 483.360992 17084.798828 484.371033 2741.411377 501.369446 34870.585938 502.314941 2960.733398 502.372955 12157.807617 519.378662 18057.201172 520.323181 3681.372559 520.391235 6055.181152 536.245667 2130.668457 536.363525 1596.855713 537.252563 10259.835938 537.317322 5332.661133 537.390808 101047.578125 538.246582 1795.700439 538.322876 5642.720703 538.392822 37555.171875 539.323547 1627.230225 539.405945 2520.368164 550.390808 1297.4823 END IONS BEGIN IONS TITLE=CCMSLIB00013579249 PEPMASS=537.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 128.0945; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00006581995, Lys-CA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579249 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579249 SCANS=228 67.054878 2518.260498 68.510956 1043.381958 69.070641 2649.969727 70.065323 9512.015625 72.081566 7070.391602 74.061058 1564.232056 74.084648 1119.447021 79.054718 3458.18457 81.070732 7542.133301 83.086571 1123.169189 84.04493 2116.198242 84.080894 58328.992188 85.065422 2405.185791 85.084846 2108.19873 86.096451 41945.003906 91.054802 1755.527832 91.225571 1268.128418 93.065208 1257.141846 93.070297 3436.377686 95.04985 1839.107178 95.086273 8291.337891 97.065369 2201.896973 97.102028 1934.880005 102.055351 2627.156982 105.070953 5374.111816 105.345627 1150.632935 107.049744 1258.72229 107.085571 10074.27832 109.065987 2050.625977 109.102501 6179.467285 110.072296 1578.052856 114.05584 1196.068848 116.071693 1807.199707 117.069702 1189.311035 119.087074 6658.415527 120.081047 18207.740234 120.885147 1428.140015 121.029099 1648.318481 121.066124 6031.07373 121.102554 6320.851562 121.469528 1194.241089 122.942169 1158.015869 123.044876 9024.220703 123.081551 5282.624023 123.118019 2316.369629 125.097824 5144.811523 126.022102 14996.125 128.070862 9607.564453 128.584656 1210.461548 129.102356 43977.683594 130.050262 9988.332031 130.086472 41583.261719 130.107697 2661.127441 131.0867 4407.101074 132.066116 4079.28418 132.103668 6444.455078 133.066483 1563.699463 133.101547 9295.530273 134.469757 1396.252686 135.118607 5252.14502 137.060745 3838.2229 137.098022 1907.056152 143.087189 2320.103516 143.107574 1422.389526 145.102966 8216.325195 147.07814 1434.882568 147.115356 34487.714844 148.004059 12368.75293 148.060287 12566.06543 148.119293 1377.744751 149.061462 2787.09668 149.097672 1951.286987 149.134232 2140.798828 151.11264 2289.129883 153.092499 1602.772461 155.086746 1175.292114 157.090012 1238.12439 157.102722 5438.588379 159.093719 1398.01416 159.116928 14235.533203 160.122086 1523.452759 161.097397 1755.904053 161.134415 7041.489746 162.13681 1362.463867 163.113632 1314.779053 166.087189 3784.254395 167.070358 10685.21875 169.102951 1834.928345 171.118454 2866.383789 172.122238 1281.399658 173.134842 6670.809082 175.113251 1587.525635 175.150696 2006.014404 177.129395 2735.705811 180.104538 5832.278809 183.11908 2274.668213 185.135254 6455.795898 187.077103 2080.862305 187.112579 2720.513428 187.150284 5187.696777 189.129379 2646.252686 189.165268 1891.502563 191.145065 1824.667969 195.119156 1386.156494 197.134903 2775.673828 198.002396 1399.235962 199.151154 7844.980469 201.165466 2907.357422 203.14534 1882.946167 209.132492 10247.805664 210.357849 1490.61499 211.15123 5438.324219 211.498688 1283.130249 213.167191 6164.150391 215.183121 1305.939819 219.140686 1562.078491 223.150726 4797.816895 224.154327 1329.54187 225.164444 2299.72583 227.143829 9065.083008 227.181442 3371.252441 229.160294 6302.867188 230.162628 1444.120361 231.175842 1531.936157 233.166367 9730.196289 237.165527 2249.322021 239.181473 2156.202393 241.16185 1734.170166 241.197006 1474.49585 243.176712 2862.621338 261.161072 9897.069336 263.18042 1381.167358 267.183167 1393.648193 279.174316 5605.36377 295.209106 1532.755981 301.157043 1900.490723 319.241241 11892.679688 320.250488 1818.338501 337.251923 19370.736328 338.262482 5914.178711 355.263672 8616.373047 369.24469 1349.127686 413.139374 1448.003906 447.352203 3061.222168 483.360992 17084.798828 484.371033 2741.411377 501.369446 34870.585938 502.314941 2960.733398 502.372955 12157.807617 519.378662 18057.201172 520.323181 3681.372559 520.391235 6055.181152 536.245667 2130.668457 536.363525 1596.855713 537.252563 10259.835938 537.317322 5332.661133 537.390808 101047.578125 538.246582 1795.700439 538.322876 5642.720703 538.392822 37555.171875 539.323547 1627.230225 539.405945 2520.368164 550.390808 1297.4823 END IONS BEGIN IONS TITLE=CCMSLIB00013579250 PEPMASS=538.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Glu-bMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579250 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579250 SCANS=229 55.054749 2205.976318 55.064037 1050.817749 56.050125 1267.208618 67.054588 5896.72168 69.070122 4541.286621 70.065399 10599.733398 71.049507 2590.000732 72.080948 2713.631836 72.577904 1231.171387 73.028694 1944.960449 79.05426 2962.96582 80.054512 1407.845581 81.07 17166.160156 82.065399 1239.792603 83.048866 4491.147461 83.085579 2753.146729 84.044495 34349.816406 84.080826 8383.029297 85.065002 9327.149414 86.096474 11053.515625 87.044342 2077.369141 89.059669 14930.338867 91.054337 6068.476562 93.069946 7548.075684 95.049255 3159.630615 95.085457 19095.853516 97.064873 5457.944336 99.080544 1256.077271 102.055 32272.613281 102.0672 1395.667358 105.069771 9292.271484 107.085533 14421.499023 109.064751 6573.981445 109.101151 12258.734375 110.071152 5087.543457 110.104515 1408.229004 111.043587 1858.625244 111.080078 7029.201172 113.059212 2587.618652 116.07077 3071.93335 119.085365 10025.768555 120.080643 5129.807129 121.064919 2357.046875 121.101212 14397.797852 123.080147 7929.688965 123.116745 2892.728516 125.060196 1517.653931 125.096031 11402.016602 126.021866 10232.101562 126.091232 2415.863525 127.075302 1488.898804 127.112083 1780.824951 129.070206 1662.372314 130.049881 85690.171875 131.05275 1976.026123 131.085358 8460.916016 133.064819 1513.762573 133.085846 7138.870117 133.101105 12621.563477 135.08049 2750.543701 135.116821 8517.953125 137.059723 4921.861816 137.096085 4970.913086 139.075424 1529.321533 139.111908 2427.191406 140.068512 1377.592163 141.09024 1623.584351 143.085236 5436.458984 143.106277 2009.489258 145.101044 13246.674805 147.116989 19458.824219 148.003555 4993.385254 148.060425 180147.40625 149.063812 9541.131836 149.096832 4980.431641 149.13269 6985.475098 151.075089 1566.418457 151.111542 1778.173096 153.091141 1575.939819 157.101196 10862.035156 159.116974 18362.341797 160.120712 1999.68396 161.095764 2955.275146 161.132935 13721.380859 162.055481 2269.336182 162.136459 1397.99292 163.111481 7123.461914 163.147324 1768.088745 165.127655 1733.904053 166.086304 1570.933716 169.101044 2961.089355 171.117004 9530.90625 173.132675 10150.427734 174.136444 1444.082275 175.111771 2573.871826 175.14798 7491.287109 177.09166 2410.483643 177.112076 3018.000244 177.126984 2933.847412 180.101776 14387.566406 183.116714 5184.040527 185.132324 10073.970703 186.136002 1943.884888 187.111343 1944.866821 187.147537 5414.294922 189.127197 5127.124512 191.143921 2118.662109 195.116882 1830.585449 197.131134 3175.625 199.14743 11723.539062 201.127335 1994.979492 201.16449 2388.60376 203.143387 2182.233398 206.081604 1383.822144 209.13205 8625.477539 211.109406 1669.984253 211.148499 7298.964844 213.127594 1374.239014 213.163651 8874.358398 215.144012 2083.625977 215.180771 1368.656738 217.159058 1336.996338 219.173447 2110.383301 223.149017 2763.49292 225.163895 2237.730469 227.142639 5752.630859 227.179199 1991.197266 229.159042 1708.882935 230.10199 6912.506836 236.058014 1432.973145 237.163361 6078.953125 239.179749 2422.403564 243.173752 2625.078369 251.180954 1624.776123 253.194473 1929.583862 257.191925 1829.214233 263.177429 2136.021973 269.148956 1548.310791 269.190063 1904.448242 283.204407 1945.790649 295.204376 1452.666504 295.238068 1383.781372 302.159698 1470.92627 309.25589 2601.195557 311.201447 1644.903442 319.241364 14773.8125 320.186676 1296.190796 320.243317 6298.35791 322.163605 1406.486206 325.250488 1540.10376 329.209656 1632.296021 335.49173 1338.969604 337.252258 32594.722656 338.255096 9485.227539 355.262268 12154.52832 407.167511 1458.916504 447.345428 7144.726074 484.304016 22605.591797 485.30954 9209.192383 502.316071 28169.818359 503.315674 15367.098633 520.322144 5505.86377 521.325562 2379.061279 537.313843 5685.628418 538.339966 6507.821777 539.287842 2741.063965 539.364502 1596.93457 END IONS BEGIN IONS TITLE=CCMSLIB00013579251 PEPMASS=539.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 130.0651; sirius atomic difference: 6C, 10H, 3O; buddy atomic difference: 6C, 10H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579251 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579251 SCANS=230 55.016132 1655.752563 55.01844 11268.084961 55.054794 44523.0625 57.034088 10608.94043 57.070427 17245.703125 59.04969 4112.900391 67.054657 63994.15625 69.033897 8730.875977 69.066696 3593.570801 69.070267 66366.65625 70.065376 3600.419189 70.07357 3161.459229 70.280685 1928.887695 71.049591 25325.792969 71.085953 33381.589844 71.838661 1649.226929 73.06501 3754.920166 74.096764 1607.772461 76.039818 2186.599609 79.054512 49898.632812 80.057877 1576.832031 81.033592 8748.257812 81.070099 138014.984375 82.073395 3678.459473 83.049347 23653.238281 83.085701 46707.394531 84.044548 6688.179199 84.080894 7482.929688 85.028534 3319.6604 85.064964 39340.765625 85.101181 13810.882812 86.096596 3555.340332 87.044029 12034.762695 87.467209 1629.656738 91.054199 38150.957031 91.762962 1613.6521 92.057426 2323.651611 93.069962 81604.304688 94.073067 3027.60791 95.049362 22142.882812 95.085617 129382.523438 96.08918 7538.538086 97.064896 42111.058594 97.101288 26778.751953 99.04409 18302.613281 99.080505 51670.863281 101.059753 28159.544922 104.106949 2181.997559 104.719177 1597.590332 105.069931 52995.011719 106.072891 2399.059814 107.049164 12272.922852 107.085609 79116.78125 108.088783 2384.24585 109.064865 39219.34375 109.101257 69431.101562 110.104393 7030.945312 111.044052 28309.806641 111.080444 27016.048828 111.116783 3359.632324 113.059753 18772.744141 113.095963 19800.359375 115.039124 7774.09082 115.075371 11271.990234 117.069778 26214.705078 119.085564 65194.890625 120.010971 1922.565186 120.080902 54071.503906 120.088715 4113.371582 120.995171 7323.366699 121.065048 24592.431641 121.083847 9748.168945 121.101227 77700.710938 122.1045 2631.790283 123.044029 2594.4375 123.080475 32556.417969 123.116859 30768.851562 125.059967 22871.330078 125.096169 30606.251953 127.075424 16366.969727 127.111771 3820.345459 129.054657 17945.224609 129.069931 18421.386719 129.091171 3083.851562 130.049713 15085.782227 131.049271 1867.557861 131.085678 63247.28125 133.064682 12551.601562 133.101273 66122.117188 134.104553 7272.313477 135.080475 44521.292969 135.116867 52731.203125 136.120712 3367.657471 137.059814 12032.750977 137.096252 25964.132812 137.132401 8683.251953 138.021957 27777.039062 139.075531 17991.462891 139.11174 15373.413086 141.07016 7687.287598 141.09108 11397.073242 141.127792 2442.988037 142.026962 6883.80127 142.077713 1756.169189 143.07016 27352.292969 143.085449 25573.804688 143.106812 2225.008789 145.064972 3734.149414 145.101349 98693.65625 145.112747 4358.27002 146.105011 12789.393555 147.068604 2496.629395 147.080338 26516.199219 147.116898 55889.691406 148.120117 4383.80957 149.060272 6994.495605 149.096237 42408.605469 149.132629 48978.511719 150.136017 2546.789551 151.075287 14359.083008 151.111877 21504.193359 151.148178 3405.290283 153.054214 1928.342529 153.091187 20731.71875 153.127426 3537.945801 155.072021 2485.950439 155.085541 11694.726562 155.106812 9000.130859 157.101318 38305.019531 157.121597 4421.461426 158.105759 2418.250244 159.080399 13450.344727 159.11705 50639.890625 160.120316 2731.812256 161.060364 6040.532227 161.083206 2829.976074 161.096329 30033.0625 161.132782 46568.390625 162.136246 2500.303711 163.075638 3724.851807 163.111954 20869.896484 163.148376 22735.189453 165.091507 42333.210938 165.127686 14053.021484 166.08638 57664.851562 167.071365 3944.085693 167.08783 11711.838867 167.107071 12078.740234 169.101181 21814.84375 171.080933 3777.456055 171.102295 3651.507568 171.11676 53456.464844 172.120636 3193.800049 173.096619 17167.419922 173.119644 2191.589111 173.132828 33237.53125 174.136353 2734.033691 175.07489 2555.665283 175.097412 3997.071289 175.111496 27162.908203 175.148361 23279.652344 177.090958 3625.333984 177.126831 16009.081055 177.163803 9471.12793 178.167755 1914.782593 179.106445 11481.382812 179.142776 4237.256836 181.101196 14190.327148 181.122299 10559.351562 183.102127 4841.075684 183.11702 25989.785156 183.133987 2315.012451 184.120544 2454.958984 185.096436 13209.296875 185.132492 33201.867188 186.022018 2527.28833 186.136414 3535.216309 187.11203 12856.912109 187.148514 26836.308594 188.152603 2343.600098 189.091568 3579.245605 189.111862 10933.038086 189.127609 21154.984375 189.163544 18973.6875 191.106674 13072.674805 191.142502 8953.097656 191.178375 2849.654053 193.102493 6648.168945 193.122345 19109.033203 195.101425 4881.767578 195.116989 11311.194336 195.13797 8585.121094 197.094986 6577.245605 197.117447 2473.421387 197.132172 20829.871094 199.112503 16718.287109 199.13063 2948.351074 199.14798 26637.998047 200.151718 3980.844238 201.127426 17825.964844 201.145798 2226.77417 201.16394 23066.595703 203.106598 7362.075195 203.143585 20633.052734 203.179459 10208.06543 205.121368 12487.545898 205.158951 11447.483398 207.117188 9010.177734 207.137939 15501.40918 207.17363 2069.94165 209.097809 3687.404297 209.116776 7370.853027 209.13269 21889.537109 209.153488 6660.866699 211.111969 6827.737793 211.148483 23246.375 213.127701 8458.22168 213.164337 19750.03125 215.106201 3467.933105 215.143997 13115.600586 215.179382 14128.181641 217.083862 3553.931396 217.123306 27758.636719 217.159256 12697.74707 217.194931 8303.990234 218.125107 2751.039307 219.11853 4492.007324 219.137512 21596.515625 219.174896 7820.461914 221.11528 2474.392578 221.13295 7705.351074 221.153854 25715.638672 223.148682 13900.746094 223.169998 8744.876953 225.128342 7430.57959 225.16394 10315.296875 227.144608 28978.759766 227.178726 17008.673828 228.14743 4379.056641 229.122772 2917.551025 229.160309 18819.019531 229.195587 4383.898438 230.162399 2855.171143 231.138229 9370.019531 231.17453 19901.324219 233.153595 12184.222656 233.190353 3998.280029 235.13092 17477.785156 235.169327 9992.845703 237.147964 8704.225586 237.166916 3426.931396 239.143463 7491.139648 239.180161 8604.373047 241.159195 4172.520996 241.194855 10779.192383 243.139023 16424.595703 243.174133 12401.582031 243.212234 3467.486816 244.176224 2011.793457 245.048172 10811.691406 245.154221 40971.914062 245.190063 8647.4375 246.157608 7216.532227 247.130768 2563.317383 247.169037 23528.628906 249.054398 2517.711914 249.164032 3805.029541 249.18515 26792.333984 250.186432 2276.036133 251.201096 11894.039062 253.160202 3686.947021 253.195572 3708.720947 255.137177 4002.322998 255.174133 8116.612305 255.210953 4240.661621 257.15448 13811.84082 257.189606 9895.862305 259.170258 13044.067383 259.205536 8969.865234 261.148529 7898.458984 261.185059 7170.653809 261.220734 2564.557373 263.161987 17309.111328 263.200836 10474.053711 264.167633 3027.322021 265.178925 6924.247559 267.064667 16131.711914 267.171906 2312.013428 267.195953 2992.472412 269.154114 2737.690674 269.189941 3207.226074 271.168427 7793.404785 271.204315 2873.768555 273.14801 2451.978271 273.184692 12090.950195 275.166199 3630.890625 275.200043 16261.216797 276.204712 2268.113525 277.143341 1776.73584 277.182556 3590.122803 277.216095 18499.404297 281.193939 2446.837646 281.225952 3210.521729 283.168579 2389.257568 285.185455 3911.203369 285.221069 3975.282227 287.200836 4397.405273 289.179077 7266.206055 289.21579 6409.141602 291.197083 3619.262695 291.232819 2441.957764 295.201721 2200.268555 297.184601 2195.272217 297.220825 6631.955078 299.199066 2454.875732 301.215485 3699.570801 303.231964 3970.919434 307.197479 2083.158203 309.222015 4719.206543 309.256439 57700.144531 310.260406 18521.369141 311.199493 4211.875 311.234497 2292.004395 313.216919 6615.619629 315.230774 8284.112305 317.246704 2897.07666 319.202881 2400.984619 319.239655 7961.801758 321.255707 2029.863647 323.198975 2684.374268 323.233673 2754.878174 325.217682 3901.19751 325.253143 7509.28418 327.195221 2904.022217 327.230591 10878.342773 327.265625 2367.632324 329.210541 6996.243652 329.247528 2190.974609 331.228577 2350.578857 331.262665 3155.533936 336.400848 2057.700928 337.214722 8250.625 337.253235 18440.332031 339.231903 3673.762939 339.27005 7210.887207 341.212616 2874.539062 341.248596 8524.142578 343.225433 7205.418457 343.263916 14378.775391 343.302765 2283.176025 345.244629 3993.340576 351.230621 7477.865723 353.20993 6632.806641 353.248413 7819.120117 355.225281 9184.498047 355.263519 26818.228516 356.265503 12790.717773 357.241913 2707.875244 357.279419 16516.970703 359.220093 3459.980957 359.259216 4136.251953 361.234558 3663.410645 361.275574 3146.284424 365.245728 2678.906006 367.224762 2366.064209 369.240845 3951.789795 371.220825 7396.561523 373.233887 4068.435303 373.274536 11079.977539 375.289032 2329.582031 379.290253 3393.531738 387.25235 9480.800781 389.269348 2402.186279 391.287201 3584.399414 403.292664 2259.574219 407.244629 6950.299316 413.288483 2457.94873 421.310181 6856.903809 431.293243 8015.072266 439.321777 2892.979736 443.314941 2435.30127 447.347626 34388.722656 448.34848 7039.07666 449.304108 18612.171875 450.305023 2905.088623 457.328949 3449.632568 467.315735 21569.099609 468.318787 3137.73877 485.327789 33925.125 486.331451 2542.613281 487.341492 2545.65625 502.328156 2638.606201 503.337097 42512.015625 504.34021 8639.852539 505.351501 3182.538818 520.344666 6883.328613 521.351868 21131.181641 538.345154 26817.988281 539.284973 11779.164062 539.36554 36969.449219 END IONS BEGIN IONS TITLE=CCMSLIB00013579252 PEPMASS=544.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 135.0351; sirius atomic difference: 3C, 1H, 7N; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579252 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579252 SCANS=231 50.791275 1108.310547 57.433739 1175.643555 67.048042 1308.862183 67.054497 2143.885498 68.661079 1512.315552 69.070412 1691.959961 71.991447 1573.755493 72.423576 1668.356079 76.33268 1190.489014 79.05423 1687.084595 81.070045 10605.1875 85.064651 2339.474121 93.069473 1875.890015 95.085442 9190.40918 97.101128 1668.745972 105.070419 10887.633789 107.085228 8935.020508 109.10125 6744.32959 117.069748 1638.000977 118.721237 1602.613647 119.085564 8506.170898 120.707581 1364.685791 121.101128 6762.592285 122.833008 1337.100586 124.075882 7271.019043 131.085403 8197.941406 133.100937 11214.549805 134.095718 2269.819092 135.116714 8738.163086 136.039291 16488.578125 143.085632 2199.44873 145.100739 12291.820312 145.999344 1406.055908 147.116974 19471.660156 149.096359 2089.625 149.132751 5875.617188 154.050034 11306.49707 157.101425 9446.550781 159.11705 29546.341797 160.119293 1846.39978 161.132782 26644.605469 162.112549 20742.941406 163.111847 5597.972168 163.147202 1560.904053 171.117249 2058.467773 173.132767 13606.855469 175.112625 4843.030273 175.148163 8919.487305 177.126862 6638.585449 180.102051 55072.144531 183.117203 2075.742432 185.133011 13158.636719 187.148773 2823.117676 189.127029 5386.76709 189.16449 2055.349854 191.142746 3299.57959 197.131775 6071.103027 199.148163 17374.357422 209.132477 8229.992188 211.147781 5432.431152 213.163467 11013.520508 215.142639 2196.684326 218.080643 10287.757812 223.14856 5900.46875 225.163467 2858.588135 227.143768 3352.772705 227.179443 5583.684082 229.15802 1626.263062 236.091827 32879.371094 237.162964 5498.413574 239.179138 2704.472168 241.159149 2510.583252 241.19516 2480.280762 255.148712 10953.754883 263.177307 1634.390381 269.187347 1703.78772 271.062744 1623.404297 276.123505 1649.672974 295.241882 5826.835938 301.152924 1693.557495 303.169434 17665.214844 309.258972 1785.969849 319.241821 21652.673828 337.252106 38144.605469 338.254059 2951.885742 355.264801 5273.654785 382.199371 1812.678223 404.916229 1684.083374 475.342438 2511.256836 476.342682 3292.398682 490.29538 31078.744141 491.29895 7584.239258 508.305359 38188.4375 509.308594 5403.743164 543.330139 6177.042969 545.337708 2625.320801 END IONS BEGIN IONS TITLE=CCMSLIB00013579253 PEPMASS=556.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 147.0709; sirius atomic difference: 9C, 9H, 1N, 1O; buddy atomic difference: 9C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582789, Phe-gMCA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579253 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579253 SCANS=232 75.556351 2998.147949 79.054993 15111.890625 81.033997 6665.481445 81.066284 6050.141602 81.070572 48232.03125 83.049965 4456.936523 83.086205 17268.251953 84.081413 7154.115723 85.06546 32380.564453 86.097008 9099.986328 91.054779 20232.666016 93.070511 47286.117188 95.04985 23872.818359 95.086189 53711.195312 96.044952 3537.359375 97.065323 10401.706055 97.101738 14149.259766 99.081085 12856.743164 100.076126 4157.251465 101.060432 8341.642578 102.055275 3759.996582 103.054764 30567.673828 103.076027 30176.832031 104.07901 5855.783691 105.070282 39384.925781 107.049492 9614.390625 107.085991 47626.75 109.065086 6618.895996 109.101585 39302.8125 111.080841 12786.556641 112.112221 4348.244141 113.060806 3869.658203 113.096634 4629.321289 115.075195 5221.650391 116.07093 9364.404297 117.070564 10502.720703 117.091537 10739.50293 119.085968 43976.0 120.0812 1151094.125 121.064896 6818.442383 121.101448 38894.261719 123.080933 21409.607422 123.117027 16378.569336 125.096405 26800.611328 129.070145 8786.666992 130.050308 3745.958984 131.049911 22402.488281 131.070618 148952.765625 131.08519 29928.414062 132.073807 36128.769531 133.101532 48032.5 135.080551 10931.335938 135.117081 29368.462891 136.075897 9436.75 137.060104 7642.466797 137.096268 20270.863281 139.075577 4724.655273 139.111801 20699.851562 140.068741 4341.428223 142.026703 15121.571289 143.085434 26354.064453 145.101395 47650.429688 147.081177 8333.981445 147.11702 68298.203125 149.059708 27450.738281 149.096375 17217.1875 149.133011 25117.695312 151.074997 4514.460938 151.112152 18997.568359 153.091431 6886.047852 155.085876 9970.453125 155.10672 11270.239258 157.101364 24232.914062 159.103653 6648.503906 159.117065 86291.75 161.095993 11012.188477 161.13269 92089.796875 162.054459 4920.63916 163.112106 31122.845703 163.148483 8814.991211 165.054977 13534.817383 165.091766 5099.157715 165.12735 8633.0625 166.086548 1283740.0 167.107315 7504.500488 169.101227 13875.828125 171.103561 6235.05127 171.11676 26835.345703 173.095718 7266.898438 173.117676 18323.337891 173.132782 44569.164062 175.112122 36950.515625 175.148193 40351.042969 177.05542 6554.877441 177.09082 3956.271729 177.127396 31760.490234 179.106949 6521.933594 179.143997 4683.259277 181.101074 10018.178711 182.081726 22897.1875 183.116623 17972.480469 184.134552 4817.626465 185.096451 5553.026855 185.117065 5466.859375 185.132599 44101.640625 187.111267 10727.262695 187.148819 15713.119141 189.112198 13760.893555 189.127625 28672.382812 189.164383 9699.986328 191.106812 4387.511719 191.1436 15870.853516 193.122696 17416.121094 195.116531 13946.466797 195.135635 5010.53125 197.13269 17961.857422 198.151276 3702.435303 199.111908 4063.28833 199.131973 4708.23877 199.148605 49436.769531 201.126511 8935.694336 201.164047 12920.875977 202.12291 11277.200195 203.143402 7460.142578 207.137039 5651.799805 209.132767 41167.46875 210.14946 9753.449219 211.132385 16681.878906 211.149689 32172.515625 213.128464 8240.342773 213.16362 43230.242188 215.143829 10256.133789 215.179672 17540.640625 217.158188 8136.884277 223.129684 6517.978516 223.150436 26722.296875 225.165024 22996.904297 227.144485 30156.103516 227.17926 26288.869141 228.161179 18361.753906 229.158676 13541.706055 231.174408 4934.154785 237.166061 18651.541016 239.18013 19967.878906 241.15947 18269.009766 241.195572 14101.355469 243.174515 7909.942383 245.189178 5184.835938 248.074677 5381.125488 248.128784 40658.414062 249.165314 5805.791992 251.179581 11197.333008 252.186584 7577.937988 253.195129 10406.9375 255.174866 10875.662109 255.209641 5624.569824 257.190094 13991.592773 263.179474 11832.780273 265.196167 4720.580566 267.175629 6040.418457 267.20755 4245.337891 273.184998 5063.681641 275.200012 13704.621094 277.193573 9735.579102 278.220001 5726.32959 281.192749 7671.839355 281.22168 4647.630371 289.724243 3904.212402 291.195251 8791.970703 293.209961 53400.535156 295.204163 8381.053711 295.241241 13302.388672 307.242065 9904.15332 309.22287 7802.914062 309.257843 21109.941406 311.221161 6118.973633 319.242035 142513.859375 321.258057 6917.124023 325.252686 9813.834961 327.2677 4172.476562 328.190308 13081.076172 337.252838 230201.296875 339.268768 9710.728516 340.189178 6695.55127 354.204742 10416.748047 355.222473 5536.918945 355.263275 68446.804688 356.266388 42682.058594 365.064819 4178.31543 373.273254 6528.708008 422.27005 4451.905762 456.321869 10560.12207 474.335632 36260.925781 484.32431 6463.040039 490.332245 5141.980957 502.33255 177412.171875 520.343262 191570.78125 538.273254 6267.561035 538.355164 20632.177734 556.320618 52381.894531 566.422424 4429.752441 END IONS BEGIN IONS TITLE=CCMSLIB00013579254 PEPMASS=557.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 148.0689; sirius atomic difference: 5C, 12H, 2N, 1O, 1S; buddy atomic difference: 13C, 8H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579254 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579254 SCANS=233 54.530869 1123.036255 55.054966 1287.897705 59.049915 5325.845215 60.081539 5737.241211 67.055069 5589.028809 69.070526 4296.083984 71.086342 1308.584229 73.03331 1103.555786 79.055023 1949.341187 80.335991 1063.494507 81.069992 16498.628906 83.086121 2556.615967 85.028473 24482.466797 85.065384 4179.46582 86.097298 1895.47583 87.045166 1614.874268 91.054962 1635.05835 93.070679 8165.038574 95.049911 1736.202271 95.085518 17468.607422 97.065636 1613.338501 97.102173 7274.953125 97.849915 1172.068726 99.080856 3651.911377 103.03994 2023.723755 104.108391 2198.39624 105.070892 4853.73584 107.049942 1654.351196 107.086731 9418.487305 109.10144 13523.392578 111.081573 2353.170166 111.118057 1535.043335 111.579605 1245.866333 117.070549 1498.868286 119.086868 6668.016113 120.080925 34416.0 121.085365 5365.484375 121.101288 11339.3125 122.027786 2790.535645 123.081596 6309.955566 123.118401 7106.057129 124.890358 1289.133301 125.097168 4134.136719 126.022179 11457.203125 129.071564 1666.811035 130.049881 10354.642578 130.087418 1737.175171 131.087158 5250.371582 133.102997 9647.041016 135.117233 13720.850586 137.134918 1138.191772 143.087234 1682.161377 144.103607 2931.214844 145.102997 9146.552734 147.081955 1123.326172 147.117264 16068.02832 148.121872 1779.795776 149.06163 1832.795166 149.097153 2711.827637 149.134583 6901.736328 151.114334 1895.362549 153.092316 1332.880981 157.103165 5519.402832 159.119049 10676.210938 161.134796 11457.44043 163.113281 2048.312012 163.150192 5797.415527 164.039688 1625.61792 165.09314 2203.626465 166.086319 46668.296875 167.091721 8435.922852 169.102615 2519.780762 171.119019 5157.293945 173.120117 1324.576416 173.134659 7023.390625 175.11319 1563.592651 175.148178 10455.827148 176.153076 1489.580322 177.129242 1358.850464 177.165649 1815.675049 183.11879 2340.76123 185.135162 7187.625 187.113144 2571.664551 187.151062 5189.217773 189.113831 1259.484863 189.12944 1639.487549 189.165756 4615.961914 191.145905 1387.263672 193.124939 2111.397949 197.133942 1811.786133 199.148682 9418.713867 200.153839 2360.986328 201.164185 17498.626953 203.144638 1579.967651 203.181885 1708.566895 209.132538 10892.511719 210.139328 5558.931152 211.151337 6928.317383 213.167007 7535.249023 214.169724 2055.096924 215.182388 6554.003418 223.150635 2563.010986 225.165512 1932.509888 227.145889 2504.091553 227.183258 6543.094238 228.186264 1541.701538 229.161179 3010.13623 229.197876 1706.610718 231.177872 2356.716064 241.197159 4749.241699 243.177094 2098.910645 248.130463 3926.699463 253.198486 4896.283691 254.20256 1500.81311 255.180511 1732.110596 255.2117 2841.963867 269.229492 1636.008789 281.229645 2103.250732 291.199768 1309.540771 314.21814 1541.662354 319.247345 7457.373535 320.249817 6658.575684 323.276306 4400.861816 324.281769 1372.302246 337.252411 21213.773438 338.254974 11922.619141 340.162781 1563.599976 351.305603 9258.52832 352.312531 1538.032593 361.291992 3006.789062 376.255371 1422.318604 379.299225 20007.679688 380.307892 4959.668457 398.321777 1365.918579 413.269287 1346.350098 428.387238 1357.527832 447.350616 3643.491211 465.79837 1546.322144 502.33252 11972.62793 503.334869 14253.783203 504.31427 58842.429688 505.317657 19619.892578 506.325348 10564.90918 521.350403 4536.913574 522.336304 4412.72998 557.335083 1462.834595 558.344421 1586.467041 559.342957 26826.003906 END IONS BEGIN IONS TITLE=CCMSLIB00013579255 PEPMASS=588.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] LDOPA-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579255 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579255 SCANS=234 81.070175 11725.829102 85.064964 8233.522461 91.054184 4580.124512 92.601044 3402.088135 93.069946 6180.538086 95.08577 16655.255859 97.802017 3184.012939 105.070107 9481.261719 107.049286 8725.180664 107.085594 11125.986328 109.101463 8991.052734 111.044067 5687.903809 119.085632 11372.12793 120.099571 4061.384277 121.101135 10823.72168 123.080688 7832.106934 123.117195 6262.736328 131.085922 7420.17627 133.101669 9261.685547 135.044022 47356.402344 135.11705 8342.458984 139.039139 46354.085938 143.085648 4794.673828 145.101486 11690.504883 147.116867 23135.988281 149.132645 8157.042969 152.070755 495928.15625 157.1017 9638.191406 159.117035 30585.380859 161.13266 33829.554688 163.039291 17687.949219 163.112228 11965.948242 169.10144 4678.835449 171.11705 8424.010742 173.133286 17505.271484 175.112244 9719.076172 175.148254 10033.231445 177.127502 9516.798828 180.065903 7706.577148 181.049652 293920.5 185.133057 16630.367188 187.147888 7766.667969 189.127426 6069.288574 191.143295 5045.989258 197.13266 11138.438477 198.076233 818826.1875 199.148361 22435.345703 203.142212 3313.344482 204.441681 3307.203369 209.132263 26345.945312 211.148376 14510.124023 213.164291 15101.631836 215.143646 8400.834961 217.158539 5988.712891 223.148849 10873.329102 225.163284 7916.605469 227.143738 13755.280273 227.179565 8263.029297 229.159851 5927.141113 237.164047 6898.549316 239.180542 7473.172852 241.158936 5047.753418 249.165009 4638.527832 251.181198 4261.70752 253.195221 6480.975098 263.179413 8444.294922 268.412506 3681.180664 276.778503 3649.357666 277.196838 4911.951172 280.118744 9852.883789 295.240906 6167.800781 309.258636 9629.199219 319.242432 46011.402344 325.251129 8509.036133 337.253113 97373.382812 355.264832 26174.667969 506.327332 27814.257812 534.321411 72844.390625 552.332214 180446.046875 570.340881 11594.491211 END IONS BEGIN IONS TITLE=CCMSLIB00013579256 PEPMASS=443.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] taurohyodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579256 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579256 SCANS=235 55.054844 6019.36377 57.070389 2610.355957 65.793289 2643.540039 65.797035 2714.118408 65.80056 1544.358521 67.054947 10235.951172 68.441658 1355.129028 69.070404 16060.888672 71.049538 18013.556641 71.085983 1711.265869 73.997742 1265.871704 79.054596 6094.291016 81.070312 35657.914062 83.049446 2649.069824 83.08593 9876.506836 85.065109 8884.743164 91.054527 2477.640381 93.070091 27175.740234 95.085815 80549.78125 96.089218 5570.911621 97.064941 7528.254395 97.101311 8475.523438 99.044647 2339.808838 99.080734 42956.386719 105.070099 19839.076172 107.085754 62047.972656 108.089287 1975.490479 109.06498 6797.333496 109.101357 55157.335938 110.104416 3480.655518 110.617775 1392.212402 111.080742 15350.345703 111.116959 2038.893188 113.096237 9789.744141 114.091133 2744.659424 115.07547 2117.129883 119.085579 39069.195312 120.089119 2273.262451 121.06459 6188.160156 121.101219 64636.003906 122.104416 3660.82251 123.080505 11523.015625 123.116798 32010.238281 125.095963 10857.573242 127.075363 41566.9375 127.111374 7118.875977 129.090729 7837.838379 131.085449 15723.564453 133.064926 1720.475952 133.101135 48863.742188 134.104202 2143.77002 135.080353 41948.617188 135.11673 72746.101562 135.547668 1383.387939 136.120193 3580.168945 137.096008 9658.998047 137.132202 10757.160156 139.11142 7168.046387 141.091141 2536.251709 143.085251 8106.275879 145.101105 29688.066406 147.080368 10451.991211 147.116638 59681.984375 147.127945 3133.692139 148.11998 1484.562256 149.095917 23633.939453 149.132294 24160.033203 150.135742 1995.347046 151.11142 9993.321289 153.127335 5874.806152 154.921768 1413.534912 155.086273 1711.390869 157.10083 15149.901367 159.080032 2931.274414 159.116669 28862.5 160.119965 2358.886963 161.095627 13704.890625 161.132401 32939.082031 163.111725 18280.060547 163.147964 24070.945312 165.12674 8739.09375 167.106598 2195.290039 169.100571 2039.420898 171.116211 14198.751953 173.096298 5335.19043 173.132187 25867.878906 175.11174 7565.723633 175.134827 1541.579102 175.148285 22828.642578 176.151886 1613.114746 177.127258 10650.485352 177.163773 7309.394531 179.14296 9342.884766 183.11676 7142.660645 185.132156 12986.824219 187.112305 5313.056152 187.148132 33568.53125 189.127777 11092.628906 189.163315 23079.691406 191.10701 1672.989014 191.142776 8756.203125 191.179077 49648.519531 192.182587 2006.404297 193.159058 6419.912598 195.137558 5777.76709 197.132843 3396.602295 199.147507 20751.359375 201.127274 2902.251953 201.163528 24339.480469 202.166199 2870.978516 203.142502 21310.431641 203.179291 62334.3125 204.146469 2900.98584 204.183167 3549.677979 205.15834 12507.598633 207.137741 9093.292969 207.174057 9309.926758 209.132065 2144.238037 209.152786 3425.335938 211.148117 9617.259766 213.164215 12717.253906 214.167526 1663.730347 215.142471 2778.547852 215.179565 6082.375977 217.123077 1672.234253 217.158127 23666.541016 217.194595 8648.501953 218.163513 1850.603516 219.13765 25518.541016 219.173264 2712.097412 220.141159 1784.255493 221.153091 7248.159668 223.168945 9501.470703 225.127991 2516.966064 225.1633 8062.035156 227.143311 1566.748657 227.178696 6264.927246 229.159409 3623.447021 229.195709 2729.465332 233.152863 2525.030762 235.148346 1794.928711 235.168777 46272.777344 236.172318 3187.444824 237.162964 1952.671631 239.179657 5485.842285 241.193756 1660.981445 243.173462 2080.693848 243.210785 2539.216797 245.152893 1838.077393 251.179047 1992.5979 255.173676 1577.785034 267.209595 1952.52771 269.226196 8474.115234 271.204987 3410.507568 279.210724 2114.002686 285.219971 2753.135254 297.220276 2374.863525 297.253693 1664.429077 303.231812 2902.738281 321.258606 10804.666016 339.268646 6036.066406 357.204681 2005.103394 407.250946 2179.689697 407.333038 14533.495117 425.267242 2384.893066 425.339874 22650.533203 426.345093 1769.69873 443.220856 2010.059814 443.278656 6925.717773 443.354065 18466.791016 END IONS BEGIN IONS TITLE=CCMSLIB00013579257 PEPMASS=595.398 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 186.1022; sirius atomic difference: 8C, 14H, 2N, 3O; buddy atomic difference: 13C, 14H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579257 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579257 SCANS=236 81.070099 18143.373047 85.064995 14656.357422 87.705704 3410.413086 90.054962 4571.57666 91.054039 5575.991211 93.069893 9668.592773 95.085808 19326.886719 97.076111 9628.886719 99.100189 3499.614258 105.069939 13469.640625 107.085686 15566.489258 109.101112 11612.561523 113.070908 44989.664062 113.096626 3646.960449 114.055046 29933.792969 115.086723 142712.609375 116.070786 6346.874023 119.085594 16255.535156 121.101204 17031.298828 127.928993 3489.94165 131.085419 12098.913086 133.101105 14751.492188 135.117004 19701.939453 141.065903 143394.21875 142.049637 4577.625488 142.086258 23589.785156 143.085846 6952.032227 145.101471 16687.576172 147.116989 41974.023438 149.132492 13728.853516 152.106857 7634.707031 154.121384 3795.673584 157.101181 9620.543945 159.076508 180177.90625 159.116913 67315.609375 160.060516 3943.457764 160.096924 5983.152344 161.095963 6616.175293 161.132523 73076.539062 163.111801 17467.507812 163.147827 4238.911621 171.116913 10837.700195 173.132767 30335.857422 175.111649 21718.371094 175.148102 26935.833984 177.127411 11374.827148 183.116867 8202.418945 185.132355 30574.683594 187.10788 156698.5625 187.148026 11489.774414 188.091858 26913.792969 189.127304 14498.807617 191.143463 6644.445312 197.132202 7820.41748 199.148178 40331.65625 201.164001 9340.298828 205.11853 151073.265625 205.228424 4045.348877 209.133453 27147.294922 211.148346 17864.671875 213.163834 35732.34375 215.144058 5741.941895 215.180298 6026.657227 217.157593 7435.516602 223.147842 19868.226562 225.164124 9711.717773 227.1427 21720.496094 227.179688 14631.788086 229.158432 8657.678711 237.163589 7657.655273 239.180206 8694.176758 241.118851 50292.714844 241.158295 15813.592773 241.195175 8399.890625 249.163193 5595.952148 251.178818 6123.806641 252.186874 3530.846191 253.195038 6961.895508 255.174637 5203.935547 263.180298 7465.709473 269.189636 4274.805176 281.189972 5855.348145 287.160309 19387.878906 293.227478 4572.277832 295.166901 5925.227051 295.20697 3382.880127 295.241974 11829.629883 307.245087 5521.943359 309.257904 8706.135742 311.732178 3851.270264 319.242554 68390.164062 321.180847 14590.649414 321.756653 4292.783203 325.256836 4639.464844 333.180725 10445.0 335.196594 11043.115234 337.252777 126520.132812 347.196655 8246.34375 355.263611 34577.652344 392.533508 4793.061035 399.234009 4133.051758 405.75116 4178.361816 406.311707 30720.867188 424.322205 37896.90625 442.331879 7734.730957 469.342041 30770.425781 483.322723 5740.455566 495.32251 185149.765625 513.332397 251444.078125 531.341064 7664.759277 541.364319 110564.03125 559.374634 248055.90625 577.385986 70866.453125 595.332947 60050.40625 613.557068 4095.210449 END IONS BEGIN IONS TITLE=CCMSLIB00013579258 PEPMASS=595.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Pentahydroxylated bile acid (delta mass 154.1135; sirius atomic difference: 13C, 14H, -1O; buddy atomic difference: 13C, 14H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579258 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579258 SCANS=237 77.039101 1725.044678 79.054657 22206.214844 80.051231 1877.927856 80.054718 14289.208984 81.03421 2407.561768 81.070389 64607.472656 82.074409 1573.797119 83.049744 12021.789062 83.08606 35562.332031 84.089539 1803.28479 85.029228 2422.932129 85.065102 13336.943359 85.101639 27394.964844 87.044495 33334.753906 89.054558 3617.067871 89.060165 114220.851562 89.115898 1698.448364 91.054512 26443.519531 93.07029 63211.367188 94.074112 3845.760742 95.049644 25212.164062 95.085884 94794.867188 96.089417 3246.436523 97.029526 2209.005859 97.065186 22072.453125 97.10154 40559.757812 97.107796 1711.52063 99.044365 19852.027344 99.080711 19003.0 100.048355 1774.502808 101.06044 7677.826172 102.068314 10938.820312 103.055069 1839.449829 105.033737 28581.691406 105.070137 76636.085938 106.073914 3650.634521 107.050034 9381.119141 107.071014 1950.023438 107.085716 95070.289062 108.089417 3433.734863 109.029053 1984.325195 109.06498 28214.3125 109.101379 141278.328125 110.105278 8370.274414 111.044571 3845.170654 111.08065 27279.705078 111.117554 9973.864258 113.059837 3449.728027 113.096581 4091.177979 115.075172 1768.17041 117.070389 9769.495117 117.091949 9823.334961 119.050003 8971.998047 119.085648 83520.984375 120.089478 6855.081543 121.06485 66213.140625 121.101234 55673.019531 122.068657 3134.958984 122.105232 3895.348145 123.04425 2350.965332 123.080566 26560.527344 123.116829 28876.927734 124.081253 3012.699951 125.060265 8646.632812 125.096169 73120.484375 126.099876 6940.401367 127.075645 15194.025391 127.111786 122646.820312 128.115784 10953.15625 129.054779 1748.546143 129.070236 7235.913574 131.070923 11008.335938 131.085266 25998.646484 132.089493 2762.27124 133.064804 12834.420898 133.086594 72789.539062 133.101776 58069.570312 134.08963 2608.201416 134.105164 3255.976562 135.080322 40943.832031 135.089203 2246.558105 135.116684 34716.691406 136.120621 3996.607422 137.06041 7885.677734 137.095871 25270.660156 137.132553 27058.908203 138.136993 1869.620605 139.075165 13052.061523 139.111862 11694.181641 140.115341 1944.016846 141.091812 10221.988281 141.127747 2026.062378 143.070847 3807.34375 143.085297 12111.666016 143.106598 13213.19043 144.091385 1707.51062 145.065506 8125.54834 145.101074 35518.039062 146.094055 2455.061768 146.105011 2863.125977 147.0802 29272.632812 147.090195 1745.461426 147.116699 61391.71875 148.120941 7339.835449 149.059586 81908.445312 149.09584 30710.666016 149.132233 18713.837891 150.064102 7799.384766 150.10051 3944.45459 151.076202 8184.250977 151.111572 31424.296875 151.148148 3805.242676 153.0905 16722.869141 153.128525 8242.178711 154.094803 1660.663574 155.073257 2447.33667 155.08577 16900.130859 155.1073 11772.991211 155.143692 3753.112549 157.065735 2479.578613 157.087891 5544.722168 157.100708 32270.654297 159.080353 23081.865234 159.116867 34170.171875 161.095993 34109.324219 161.132339 133214.234375 162.135529 22194.941406 163.075195 71521.46875 163.111404 28401.359375 163.149033 8174.090332 164.079697 7089.641113 165.090942 21859.341797 165.127106 13596.121094 167.106674 17408.025391 168.108597 2860.461182 169.087204 4230.621094 169.102127 19262.636719 169.12291 2987.726807 171.080154 12244.324219 171.102402 7046.960449 171.117661 28629.623047 173.095886 38230.449219 173.118515 4426.146973 173.132172 27686.626953 174.100174 4079.048096 174.13678 2615.072754 175.096909 6355.402832 175.111176 45327.582031 175.147644 29335.773438 176.115936 3481.648193 176.153259 2519.372803 177.091125 6715.44043 177.113022 22515.792969 177.128204 12047.255859 177.164948 7832.231934 179.070755 1996.587036 179.108032 11173.739258 179.143219 13758.05957 181.08725 3628.673828 181.102341 10618.032227 181.123383 9098.139648 183.08165 7120.760254 183.102112 7837.979492 183.117889 17677.611328 183.139359 3296.661865 184.073273 2699.287842 185.096573 17071.980469 185.132156 26407.609375 186.136551 3567.828857 187.075867 2186.849121 187.111526 20311.035156 187.147247 15717.355469 189.091995 11006.891602 189.112732 27237.421875 189.128586 24645.25 189.165222 11230.795898 190.132309 2924.195312 191.106415 13727.016602 191.142517 13616.896484 193.085617 19873.828125 193.099533 3719.474365 193.103271 3782.560059 193.123154 10371.636719 193.160355 8358.286133 195.101868 3588.832031 195.118286 12715.108398 196.121185 2087.058838 197.096802 23365.291016 197.116318 4169.714355 197.132248 28647.894531 198.100418 3607.956787 198.137283 2580.612061 199.110718 19286.605469 199.132095 2147.309326 199.147919 15586.541992 201.091324 1953.424805 201.127136 40650.015625 201.144852 2135.729736 201.163101 15983.219727 202.131607 6791.307617 203.106689 3283.426514 203.143127 12368.118164 203.179062 11472.288086 205.121841 13323.161133 205.159348 2600.842041 207.101303 6407.719238 207.118347 9781.066406 207.139008 7456.044434 208.122345 3020.903076 209.097397 10526.271484 209.117523 10619.97168 209.134323 14770.15332 209.152908 3263.334717 210.1008 2740.197266 211.094727 3505.37207 211.112961 17321.34375 211.131241 3775.189941 211.148621 23612.699219 212.151733 2689.344482 213.127502 48152.867188 213.165375 9760.449219 214.131897 9195.101562 215.142944 53345.691406 215.179901 6616.69873 216.147842 11046.185547 217.123428 3148.123291 217.160446 7037.874023 217.196365 2357.946289 219.118958 3055.922852 219.138153 5710.582031 219.176193 3615.478271 221.115067 3257.465576 221.136505 19570.25 222.138901 2276.098877 223.115662 11399.65332 223.131424 3398.288574 223.149323 15023.999023 224.118103 2606.647461 224.151581 2557.572754 225.109558 3353.623291 225.129074 22327.525391 225.165329 9377.791016 226.168152 1946.309937 227.12854 17830.802734 227.147934 15866.198242 227.180634 7887.077637 228.148422 2545.271484 229.123779 3502.236084 229.158661 45430.082031 230.163727 8843.786133 231.139679 7231.928223 231.176483 1810.237183 233.133667 4033.122803 233.154617 6422.187012 234.140793 2512.609375 235.113739 2020.457153 235.1483 19205.052734 236.152939 6050.709473 237.128143 6534.484863 237.164551 14879.995117 238.169586 2483.42041 239.143127 40763.445312 239.181366 11054.430664 240.147217 3882.421875 241.158325 30169.542969 241.196518 3928.814697 241.805054 1760.193359 242.164032 7250.513184 243.17424 13187.662109 244.178131 2836.414062 245.136765 3014.734619 245.19281 1878.697998 247.148987 6960.401367 247.17131 2447.864258 247.206924 3376.446045 248.153763 2405.297119 249.128555 1909.44751 249.164719 10752.104492 249.185638 4548.946777 250.168701 2979.213867 251.143723 16712.294922 251.18074 9094.081055 252.147385 5582.536621 253.16037 16339.999023 253.197083 9648.75 254.165359 2021.130615 255.173721 14864.401367 255.212708 3019.249512 256.178741 2009.266357 257.15744 2137.956543 257.190643 2692.070312 259.170959 3952.45752 261.165131 3724.667725 261.222321 5870.453613 263.17865 16724.439453 264.183594 5397.212891 265.161346 19061.839844 265.196564 11555.592773 266.164032 3620.284912 267.174805 21272.785156 268.178162 3714.881104 269.191895 8227.574219 271.205597 2842.396729 274.16803 1936.541138 275.181274 6001.536621 277.159363 6099.78125 277.192596 2140.707764 278.166412 1790.830688 279.175812 21669.652344 279.211639 8557.435547 280.180176 3708.256104 281.18985 54104.328125 281.222534 2996.437744 282.19577 11266.988281 283.175903 4873.925293 283.207581 24286.484375 284.210663 3005.88623 285.184662 13980.515625 286.18988 2900.320312 287.180359 3203.531982 288.185638 2677.0 289.196381 4081.685547 291.174438 2694.671387 291.207184 2738.951904 293.191101 7202.416016 293.226654 3761.587646 295.206573 10957.489258 297.186554 3520.823486 299.202972 13389.798828 303.210754 42654.605469 304.215607 12212.932617 305.190002 9679.738281 305.222382 5872.817383 306.197662 2973.880371 307.205658 23025.548828 308.211395 3902.27417 309.220612 21702.675781 310.226013 7401.778809 313.221466 1739.581177 315.210236 3311.318604 317.228485 2660.65625 319.209106 4404.421875 319.242401 11330.001953 320.20816 2158.947266 320.246674 1886.523193 321.220825 28849.890625 322.22644 9446.999023 323.202881 1931.397827 325.215088 24955.201172 325.249268 1697.917847 326.220642 3201.365479 327.233521 3307.91626 329.227661 7625.836914 331.242493 2471.122559 333.220734 22559.566406 334.227264 3220.00293 335.23761 3802.90918 337.215942 5684.15625 337.25589 12060.629883 338.257446 2947.629395 347.238861 22390.34375 347.270111 4087.168457 348.241516 6083.112305 351.231842 3573.735596 353.233093 5426.318848 365.287354 6766.249512 371.274689 23602.488281 372.278839 3484.918701 381.241547 2391.725098 389.234436 5761.592773 389.282745 90769.453125 390.286346 34391.289062 407.245361 4696.169922 407.292236 58631.167969 408.296082 21736.75 409.259247 2215.087891 409.308014 2331.864258 417.318695 10578.624023 418.322693 3550.609619 423.241394 3909.283691 435.330017 10680.491211 436.334534 3896.730713 437.250183 2302.891602 447.347229 21554.822266 448.355469 7469.549805 453.250671 3910.479004 469.297821 7059.959961 471.316986 7582.407227 472.319366 6203.601074 493.296509 7384.946777 494.298401 1808.614868 497.323456 12855.462891 498.335663 3589.886719 507.312347 2479.756348 509.328186 21700.443359 510.331848 8599.487305 521.327271 3666.558594 525.360718 13380.138672 535.346313 7979.001465 536.348755 2590.794189 542.805481 1943.094604 543.37085 7281.671387 544.376404 2797.3479 549.343506 2175.300781 559.386963 3610.361084 561.38446 2712.838867 577.387695 160534.578125 578.39093 81700.773438 579.397705 16852.927734 591.868225 2016.773315 594.408142 10702.368164 595.400757 174151.28125 595.85675 30959.384766 596.404419 82419.851562 596.868042 3787.339355 597.343201 9877.811523 597.42041 19887.722656 END IONS BEGIN IONS TITLE=CCMSLIB00013579259 PEPMASS=595.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Pentahydroxylated bile acid (delta mass 154.1135; sirius atomic difference: 13C, 14H, -1O; buddy atomic difference: 13C, 14H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579259 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579259 SCANS=238 77.039101 1725.044678 79.054657 22206.214844 80.051231 1877.927856 80.054718 14289.208984 81.03421 2407.561768 81.070389 64607.472656 82.074409 1573.797119 83.049744 12021.789062 83.08606 35562.332031 84.089539 1803.28479 85.029228 2422.932129 85.065102 13336.943359 85.101639 27394.964844 87.044495 33334.753906 89.054558 3617.067871 89.060165 114220.851562 89.115898 1698.448364 91.054512 26443.519531 93.07029 63211.367188 94.074112 3845.760742 95.049644 25212.164062 95.085884 94794.867188 96.089417 3246.436523 97.029526 2209.005859 97.065186 22072.453125 97.10154 40559.757812 97.107796 1711.52063 99.044365 19852.027344 99.080711 19003.0 100.048355 1774.502808 101.06044 7677.826172 102.068314 10938.820312 103.055069 1839.449829 105.033737 28581.691406 105.070137 76636.085938 106.073914 3650.634521 107.050034 9381.119141 107.071014 1950.023438 107.085716 95070.289062 108.089417 3433.734863 109.029053 1984.325195 109.06498 28214.3125 109.101379 141278.328125 110.105278 8370.274414 111.044571 3845.170654 111.08065 27279.705078 111.117554 9973.864258 113.059837 3449.728027 113.096581 4091.177979 115.075172 1768.17041 117.070389 9769.495117 117.091949 9823.334961 119.050003 8971.998047 119.085648 83520.984375 120.089478 6855.081543 121.06485 66213.140625 121.101234 55673.019531 122.068657 3134.958984 122.105232 3895.348145 123.04425 2350.965332 123.080566 26560.527344 123.116829 28876.927734 124.081253 3012.699951 125.060265 8646.632812 125.096169 73120.484375 126.099876 6940.401367 127.075645 15194.025391 127.111786 122646.820312 128.115784 10953.15625 129.054779 1748.546143 129.070236 7235.913574 131.070923 11008.335938 131.085266 25998.646484 132.089493 2762.27124 133.064804 12834.420898 133.086594 72789.539062 133.101776 58069.570312 134.08963 2608.201416 134.105164 3255.976562 135.080322 40943.832031 135.089203 2246.558105 135.116684 34716.691406 136.120621 3996.607422 137.06041 7885.677734 137.095871 25270.660156 137.132553 27058.908203 138.136993 1869.620605 139.075165 13052.061523 139.111862 11694.181641 140.115341 1944.016846 141.091812 10221.988281 141.127747 2026.062378 143.070847 3807.34375 143.085297 12111.666016 143.106598 13213.19043 144.091385 1707.51062 145.065506 8125.54834 145.101074 35518.039062 146.094055 2455.061768 146.105011 2863.125977 147.0802 29272.632812 147.090195 1745.461426 147.116699 61391.71875 148.120941 7339.835449 149.059586 81908.445312 149.09584 30710.666016 149.132233 18713.837891 150.064102 7799.384766 150.10051 3944.45459 151.076202 8184.250977 151.111572 31424.296875 151.148148 3805.242676 153.0905 16722.869141 153.128525 8242.178711 154.094803 1660.663574 155.073257 2447.33667 155.08577 16900.130859 155.1073 11772.991211 155.143692 3753.112549 157.065735 2479.578613 157.087891 5544.722168 157.100708 32270.654297 159.080353 23081.865234 159.116867 34170.171875 161.095993 34109.324219 161.132339 133214.234375 162.135529 22194.941406 163.075195 71521.46875 163.111404 28401.359375 163.149033 8174.090332 164.079697 7089.641113 165.090942 21859.341797 165.127106 13596.121094 167.106674 17408.025391 168.108597 2860.461182 169.087204 4230.621094 169.102127 19262.636719 169.12291 2987.726807 171.080154 12244.324219 171.102402 7046.960449 171.117661 28629.623047 173.095886 38230.449219 173.118515 4426.146973 173.132172 27686.626953 174.100174 4079.048096 174.13678 2615.072754 175.096909 6355.402832 175.111176 45327.582031 175.147644 29335.773438 176.115936 3481.648193 176.153259 2519.372803 177.091125 6715.44043 177.113022 22515.792969 177.128204 12047.255859 177.164948 7832.231934 179.070755 1996.587036 179.108032 11173.739258 179.143219 13758.05957 181.08725 3628.673828 181.102341 10618.032227 181.123383 9098.139648 183.08165 7120.760254 183.102112 7837.979492 183.117889 17677.611328 183.139359 3296.661865 184.073273 2699.287842 185.096573 17071.980469 185.132156 26407.609375 186.136551 3567.828857 187.075867 2186.849121 187.111526 20311.035156 187.147247 15717.355469 189.091995 11006.891602 189.112732 27237.421875 189.128586 24645.25 189.165222 11230.795898 190.132309 2924.195312 191.106415 13727.016602 191.142517 13616.896484 193.085617 19873.828125 193.099533 3719.474365 193.103271 3782.560059 193.123154 10371.636719 193.160355 8358.286133 195.101868 3588.832031 195.118286 12715.108398 196.121185 2087.058838 197.096802 23365.291016 197.116318 4169.714355 197.132248 28647.894531 198.100418 3607.956787 198.137283 2580.612061 199.110718 19286.605469 199.132095 2147.309326 199.147919 15586.541992 201.091324 1953.424805 201.127136 40650.015625 201.144852 2135.729736 201.163101 15983.219727 202.131607 6791.307617 203.106689 3283.426514 203.143127 12368.118164 203.179062 11472.288086 205.121841 13323.161133 205.159348 2600.842041 207.101303 6407.719238 207.118347 9781.066406 207.139008 7456.044434 208.122345 3020.903076 209.097397 10526.271484 209.117523 10619.97168 209.134323 14770.15332 209.152908 3263.334717 210.1008 2740.197266 211.094727 3505.37207 211.112961 17321.34375 211.131241 3775.189941 211.148621 23612.699219 212.151733 2689.344482 213.127502 48152.867188 213.165375 9760.449219 214.131897 9195.101562 215.142944 53345.691406 215.179901 6616.69873 216.147842 11046.185547 217.123428 3148.123291 217.160446 7037.874023 217.196365 2357.946289 219.118958 3055.922852 219.138153 5710.582031 219.176193 3615.478271 221.115067 3257.465576 221.136505 19570.25 222.138901 2276.098877 223.115662 11399.65332 223.131424 3398.288574 223.149323 15023.999023 224.118103 2606.647461 224.151581 2557.572754 225.109558 3353.623291 225.129074 22327.525391 225.165329 9377.791016 226.168152 1946.309937 227.12854 17830.802734 227.147934 15866.198242 227.180634 7887.077637 228.148422 2545.271484 229.123779 3502.236084 229.158661 45430.082031 230.163727 8843.786133 231.139679 7231.928223 231.176483 1810.237183 233.133667 4033.122803 233.154617 6422.187012 234.140793 2512.609375 235.113739 2020.457153 235.1483 19205.052734 236.152939 6050.709473 237.128143 6534.484863 237.164551 14879.995117 238.169586 2483.42041 239.143127 40763.445312 239.181366 11054.430664 240.147217 3882.421875 241.158325 30169.542969 241.196518 3928.814697 241.805054 1760.193359 242.164032 7250.513184 243.17424 13187.662109 244.178131 2836.414062 245.136765 3014.734619 245.19281 1878.697998 247.148987 6960.401367 247.17131 2447.864258 247.206924 3376.446045 248.153763 2405.297119 249.128555 1909.44751 249.164719 10752.104492 249.185638 4548.946777 250.168701 2979.213867 251.143723 16712.294922 251.18074 9094.081055 252.147385 5582.536621 253.16037 16339.999023 253.197083 9648.75 254.165359 2021.130615 255.173721 14864.401367 255.212708 3019.249512 256.178741 2009.266357 257.15744 2137.956543 257.190643 2692.070312 259.170959 3952.45752 261.165131 3724.667725 261.222321 5870.453613 263.17865 16724.439453 264.183594 5397.212891 265.161346 19061.839844 265.196564 11555.592773 266.164032 3620.284912 267.174805 21272.785156 268.178162 3714.881104 269.191895 8227.574219 271.205597 2842.396729 274.16803 1936.541138 275.181274 6001.536621 277.159363 6099.78125 277.192596 2140.707764 278.166412 1790.830688 279.175812 21669.652344 279.211639 8557.435547 280.180176 3708.256104 281.18985 54104.328125 281.222534 2996.437744 282.19577 11266.988281 283.175903 4873.925293 283.207581 24286.484375 284.210663 3005.88623 285.184662 13980.515625 286.18988 2900.320312 287.180359 3203.531982 288.185638 2677.0 289.196381 4081.685547 291.174438 2694.671387 291.207184 2738.951904 293.191101 7202.416016 293.226654 3761.587646 295.206573 10957.489258 297.186554 3520.823486 299.202972 13389.798828 303.210754 42654.605469 304.215607 12212.932617 305.190002 9679.738281 305.222382 5872.817383 306.197662 2973.880371 307.205658 23025.548828 308.211395 3902.27417 309.220612 21702.675781 310.226013 7401.778809 313.221466 1739.581177 315.210236 3311.318604 317.228485 2660.65625 319.209106 4404.421875 319.242401 11330.001953 320.20816 2158.947266 320.246674 1886.523193 321.220825 28849.890625 322.22644 9446.999023 323.202881 1931.397827 325.215088 24955.201172 325.249268 1697.917847 326.220642 3201.365479 327.233521 3307.91626 329.227661 7625.836914 331.242493 2471.122559 333.220734 22559.566406 334.227264 3220.00293 335.23761 3802.90918 337.215942 5684.15625 337.25589 12060.629883 338.257446 2947.629395 347.238861 22390.34375 347.270111 4087.168457 348.241516 6083.112305 351.231842 3573.735596 353.233093 5426.318848 365.287354 6766.249512 371.274689 23602.488281 372.278839 3484.918701 381.241547 2391.725098 389.234436 5761.592773 389.282745 90769.453125 390.286346 34391.289062 407.245361 4696.169922 407.292236 58631.167969 408.296082 21736.75 409.259247 2215.087891 409.308014 2331.864258 417.318695 10578.624023 418.322693 3550.609619 423.241394 3909.283691 435.330017 10680.491211 436.334534 3896.730713 437.250183 2302.891602 447.347229 21554.822266 448.355469 7469.549805 453.250671 3910.479004 469.297821 7059.959961 471.316986 7582.407227 472.319366 6203.601074 493.296509 7384.946777 494.298401 1808.614868 497.323456 12855.462891 498.335663 3589.886719 507.312347 2479.756348 509.328186 21700.443359 510.331848 8599.487305 521.327271 3666.558594 525.360718 13380.138672 535.346313 7979.001465 536.348755 2590.794189 542.805481 1943.094604 543.37085 7281.671387 544.376404 2797.3479 549.343506 2175.300781 559.386963 3610.361084 561.38446 2712.838867 577.387695 160534.578125 578.39093 81700.773438 579.397705 16852.927734 591.868225 2016.773315 594.408142 10702.368164 595.400757 174151.28125 595.85675 30959.384766 596.404419 82419.851562 596.868042 3787.339355 597.343201 9877.811523 597.42041 19887.722656 END IONS BEGIN IONS TITLE=CCMSLIB00013579260 PEPMASS=595.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579260 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579260 SCANS=239 75.80172 1462.873047 77.039749 3505.386475 79.054848 29957.572266 80.051758 1582.054565 80.05574 9641.016602 81.034599 6752.885254 81.066078 3626.581055 81.070412 59763.464844 82.074478 3671.781006 83.049652 17634.220703 83.086075 43214.238281 84.053909 2070.124512 85.029449 2563.392334 85.065414 15964.913086 85.101784 24208.923828 87.044495 33257.972656 87.081688 2067.336426 89.055229 8266.238281 89.060173 132949.0 90.064018 5497.975098 91.054649 22764.623047 93.07029 62695.101562 94.07444 3361.965576 95.04953 27697.580078 95.08593 78508.210938 96.090042 3559.386475 97.065193 17641.369141 97.101578 41066.097656 98.773048 1525.325562 99.044495 29596.712891 99.080925 16129.75 101.061157 9734.02832 102.067947 15905.197266 103.040031 3904.122803 105.033813 49027.53125 105.063622 5513.922852 105.07016 66201.71875 106.03801 2467.560791 106.073967 2316.780762 107.050674 8078.824219 107.070938 1990.483398 107.085815 92080.757812 108.090134 7065.876953 109.02964 2134.076904 109.065025 29441.634766 109.101471 108704.851562 110.09919 2392.016602 110.105957 10769.219727 111.045471 11455.570312 111.074043 3818.458496 111.080742 29197.492188 111.118294 10889.713867 112.084915 2160.790283 113.061279 6842.524902 113.097282 6614.100098 115.076744 3044.637451 117.071518 10935.6875 117.092674 7793.722656 118.99778 1330.871948 119.050797 7805.79541 119.078133 4147.772949 119.085678 62026.9375 120.090225 6874.963379 121.065063 46943.367188 121.093491 3890.013916 121.101265 48359.867188 122.105553 2311.296387 123.04467 3316.033691 123.080574 29743.228516 123.1185 24454.326172 124.082588 7427.313477 125.053276 1663.39917 125.06147 8100.053223 125.096169 69941.695312 125.133469 2731.39209 126.100883 6387.739258 127.075401 13220.005859 127.111786 101775.609375 128.116684 10209.510742 129.056015 2730.187744 129.071259 2294.307373 129.091965 2286.813477 131.071808 9543.195312 131.085571 21798.808594 133.064972 12262.651367 133.076813 5170.009766 133.08754 84821.539062 133.102829 52445.972656 134.090332 3236.248291 134.105377 2642.497314 135.044601 1817.106567 135.080475 43797.386719 135.116776 35935.558594 136.085052 2827.751465 136.121429 3945.404297 137.061478 6560.924805 137.095917 23899.353516 137.132355 26363.199219 139.075668 14991.851562 139.111801 13554.222656 141.092667 7840.014648 141.128754 2009.694946 143.071167 6810.381836 143.085587 16186.018555 143.108276 10964.895508 144.078613 2124.762207 145.066589 9466.652344 145.090378 2904.902588 145.100952 35327.722656 147.080246 24256.552734 147.106216 3348.338867 147.116745 51337.746094 148.085754 2619.807617 148.12207 2460.460205 149.048401 7420.21582 149.059631 129439.515625 149.096207 30932.896484 149.132446 19135.828125 150.064835 12440.170898 150.101715 2244.875 151.066666 1838.01416 151.077362 9130.451172 151.111649 26711.289062 151.149368 3103.034912 152.116882 2406.249512 153.090912 17801.625 153.128952 2767.336426 155.071564 3497.43335 155.087265 8256.952148 155.108246 11423.311523 155.145187 7555.110352 157.067047 1803.748413 157.087646 8074.880371 157.103241 23170.742188 158.105927 1883.506958 159.080444 18782.644531 159.104172 3370.518799 159.11676 31450.59375 160.085876 2684.568115 160.122269 2050.268555 161.096161 29776.445312 161.120071 7298.328613 161.13237 103013.820312 162.099808 1712.314453 162.135788 13304.505859 163.062347 5372.074219 163.075272 105254.179688 163.113998 25268.228516 163.150253 8323.980469 164.080841 7344.680664 165.09317 19005.310547 165.1297 12339.634766 167.072739 3495.713135 167.08725 1640.276855 167.094147 2696.022705 167.108994 17332.572266 169.088409 3263.574707 169.103317 14325.689453 170.107147 1955.13501 171.068253 2669.458252 171.080414 11935.367188 171.102814 6613.435547 171.119064 23390.251953 173.0961 32772.136719 173.118546 8006.174805 173.134949 25228.023438 174.100693 2306.887207 174.138947 2112.541016 175.076721 3334.504395 175.098221 7028.885254 175.114212 28511.484375 175.148209 23130.830078 176.117203 3440.75415 176.152817 3336.236816 177.094086 7075.83252 177.11441 24275.125 177.129181 8851.700195 177.165985 6661.652832 179.094925 1754.211304 179.109421 11725.913086 179.145157 10687.414062 181.088211 6203.290039 181.103806 6799.034668 181.124573 11138.984375 183.08374 7127.822266 183.103226 7959.670898 183.119293 13839.598633 183.139999 1563.774658 184.075806 9027.016602 185.083054 2360.20459 185.098877 11124.870117 185.11795 2875.826416 185.135193 24461.597656 187.114609 18723.589844 187.148346 17137.318359 189.093933 10385.362305 189.114288 30906.271484 189.129654 20965.630859 189.165909 7111.682617 190.117813 1675.825928 191.109634 7357.503906 191.145706 9472.775391 191.183578 1897.560181 193.085968 29286.654297 193.106003 2359.970703 193.124878 11024.62207 193.161957 8702.571289 195.084732 2503.287354 195.10231 4973.204102 195.119766 11565.541992 195.139206 1980.858887 196.123444 2778.456543 197.096252 18222.574219 197.117615 3587.331543 197.132278 19727.964844 198.103043 2133.35791 198.121796 1648.203735 198.138168 3841.61499 199.096664 3325.074463 199.11412 15779.94043 199.132126 2934.503906 199.148163 18716.035156 200.153717 2698.936279 201.092743 3141.992676 201.127441 29092.554688 201.148712 1768.773438 201.166946 9349.826172 203.108276 2774.637939 203.146255 7729.541992 203.18222 10331.764648 204.146393 1936.449585 205.087936 1879.246582 205.125504 9654.470703 205.161102 1595.265869 207.10347 6099.240723 207.119812 6175.225586 207.141281 6748.696777 209.098282 6355.332031 209.118988 9724.749023 209.134583 14202.27832 210.101196 1872.320923 210.138489 1838.520386 211.096405 3402.684082 211.114746 13319.078125 211.13327 3821.947266 211.149048 16731.119141 212.118469 2016.727417 212.154434 2482.051758 213.127731 35877.757812 213.163803 12237.34668 214.132874 3787.033936 215.110672 2669.429688 215.143234 40689.980469 215.181442 3981.374756 216.149628 9119.451172 217.125687 2770.383057 217.160492 6411.226562 219.140442 3652.200684 219.176041 2651.15918 221.100891 1973.495972 221.118057 3924.658936 221.135284 13149.982422 223.117142 12505.295898 223.134155 6236.973145 223.150848 12294.871094 225.112518 4438.449219 225.129807 17657.898438 225.167191 10232.060547 226.133728 2869.905518 227.130249 24585.671875 227.150406 12949.874023 227.200287 180954.734375 229.124969 3044.619629 229.15889 32002.568359 230.165771 7608.190918 231.140076 3867.450439 231.176529 3733.482422 233.135208 3467.121094 233.155289 2802.150146 234.139755 2313.45459 235.098495 2009.864868 235.151321 8113.555664 237.130432 7266.840332 237.16748 10184.075195 238.170181 2661.033447 239.14328 33413.917969 239.182739 7476.388672 240.148026 5278.421387 241.1595 26446.964844 241.197861 3638.034668 242.165314 2133.984131 243.178101 10943.525391 245.138184 2676.089355 245.193069 1949.021973 247.15094 2385.883545 247.172653 3488.530029 249.165405 7477.342285 249.188202 3147.998779 251.146469 8399.87207 251.182907 8329.633789 253.161316 11151.067383 253.198181 8361.772461 255.176224 12107.916992 255.213928 2456.252197 257.157349 1849.036499 257.193207 2599.344238 259.172821 3822.276611 261.166382 5446.67627 261.192444 2012.150635 261.222839 3017.125977 263.183228 10341.601562 264.185883 1910.28186 265.159882 14293.37793 265.19931 7630.080566 266.166962 2689.644287 266.201904 2104.699951 267.174438 17199.888672 268.181244 2718.140869 269.155731 2354.422363 269.192322 2475.61084 271.174286 2471.640381 275.181122 2413.175537 277.16153 2586.992188 277.221832 3141.807129 279.178131 11109.088867 279.211731 3243.370361 280.184753 3233.278564 281.190765 37692.46875 281.225586 2659.816162 282.198303 7433.876953 283.178894 4408.267578 283.210388 12954.47168 285.188538 9354.958984 289.167938 2057.456299 289.197113 3574.749756 293.192596 2319.59375 293.228058 1963.552002 294.199768 1831.92334 295.209534 9758.68457 297.191162 2270.558105 299.202484 14761.442383 303.21225 26685.126953 304.218323 6361.180176 305.193604 6979.850586 305.225372 3224.83374 307.205139 16036.582031 308.214478 2734.759033 309.221008 18881.792969 309.28421 7110.452148 310.228546 2285.631592 315.215637 2933.952393 318.237885 2120.441406 319.209625 5471.642578 319.246887 10411.59375 321.22644 25840.082031 322.225433 3021.127197 325.21698 17685.6875 326.224976 3326.143066 327.233612 2201.293945 329.23175 2912.539795 333.220642 14913.539062 335.240723 2653.841064 337.222321 2329.373291 337.259064 10555.459961 338.257935 2139.243408 347.236389 16979.566406 348.24469 3410.276367 351.230804 7004.666016 353.241486 2172.609131 361.207214 3478.014404 365.289215 2406.709961 369.234863 1918.685669 371.277283 13058.163086 375.268921 1937.136108 381.234192 1913.064331 389.283752 70778.46875 390.28537 17892.666016 391.297455 2758.454346 399.14798 1837.260498 407.246399 6180.060547 407.291779 38316.773438 408.257172 2023.110596 408.303925 9906.591797 417.320831 7818.568848 418.322693 2008.107056 423.242798 3036.149658 425.259827 2296.620605 431.304779 2185.681152 435.244781 1981.773926 435.329926 16109.84668 436.3396 2681.637939 437.259399 3508.04541 437.348785 2550.737793 447.347137 22567.632812 448.359222 7118.701172 451.233765 3200.083496 453.254944 10369.230469 458.357422 1811.601196 469.301941 2285.683838 471.32016 6708.527344 472.322784 2405.258057 479.283813 1887.48645 493.303497 3302.192383 494.305511 2197.295898 497.334503 10437.378906 498.3367 3050.38916 509.327087 16769.152344 510.334045 6303.90625 511.329468 1935.375244 517.373047 11335.078125 521.333618 2351.880127 525.367004 9749.541992 535.344727 2035.47876 537.354553 2265.313477 543.380005 7104.944336 549.3526 3935.158447 559.384399 2274.295166 560.382874 2994.13623 561.394958 7106.108398 567.417847 2087.854004 577.387939 107476.25 578.392761 52644.734375 579.409119 11955.733398 595.388428 191575.4375 595.871338 7709.899902 596.393799 90628.734375 597.414124 25366.265625 END IONS BEGIN IONS TITLE=CCMSLIB00013579261 PEPMASS=433.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Alanine conj. chenodeoxycholic acid putative [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579261 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579261 SCANS=240 55.018219 1525.439209 55.05481 3193.383301 57.070366 1350.869751 58.594513 1029.755005 59.049667 3208.003174 67.054649 9750.041992 69.034065 2432.541748 69.070229 5856.894043 71.049843 1746.26062 78.245651 1193.63562 79.054543 4676.427734 81.070053 27437.972656 83.04937 3007.241455 83.085686 5088.432617 84.081367 2247.939941 85.064926 8469.283203 86.096489 1361.93335 87.044365 2065.518066 89.059761 1725.283691 90.425964 1231.852783 91.054115 3227.571777 93.069893 14016.414062 95.049339 2083.744385 95.085648 30986.416016 97.064896 6348.400391 97.101341 3772.773193 99.080513 1674.254761 101.059601 1562.723511 105.069969 13527.331055 107.085518 19125.341797 109.064888 3728.525391 109.101196 24617.398438 111.080505 2964.672852 113.059959 3119.052734 115.075356 2806.781738 117.070038 3949.835938 119.085693 15037.447266 120.081177 2905.484131 121.06472 2562.767334 121.10125 18262.882812 123.080406 6067.720215 123.116966 11063.689453 125.096092 6226.476562 131.085526 8915.262695 133.085968 1939.332153 133.101273 17041.304688 135.080505 2640.855713 135.11673 16409.78125 137.059479 1512.562866 137.096039 3804.331543 137.132675 1983.67981 141.070694 1386.520874 141.090942 4334.702148 143.085831 3492.052979 143.106781 4417.542969 145.101028 17896.625 147.080276 2583.293945 147.11676 20203.205078 148.596329 1257.182007 149.096146 4619.563477 149.132767 10568.927734 151.075531 1378.67041 151.11174 2182.498291 155.085098 2543.855225 157.101074 8842.954102 159.08078 1635.824951 159.103027 2341.112305 159.116577 21752.433594 161.096573 2408.079102 161.13269 20869.185547 163.111664 4543.364746 163.148544 5069.577148 165.090332 2265.043457 165.127808 3808.876709 167.105881 1592.735962 169.101334 2685.73291 171.117142 7969.26709 173.132233 15061.010742 175.111969 4138.708984 175.148422 10335.051758 177.127502 3933.081299 179.142105 2238.189697 183.060181 1429.335938 183.116806 4768.740723 185.132309 6884.987305 187.148575 7628.958008 189.127396 3611.824463 189.164185 4920.875 191.143509 3058.767334 197.132721 4089.348877 198.139099 1632.934204 199.147339 8612.273438 201.163788 10877.289062 203.143066 3008.259521 205.159103 1855.916138 209.132935 2728.527344 211.147598 3832.16333 213.164017 8815.078125 215.179733 5229.228516 217.158401 4360.794922 219.138336 1486.024292 223.149734 1885.242432 225.163528 5377.156738 227.178757 4676.764648 229.158051 2532.02417 229.19545 1964.260132 231.17482 4003.94043 239.179382 4438.510742 241.195511 2279.66748 245.189819 1923.956543 251.17897 2383.254395 253.196045 6667.041992 255.210052 3128.88916 257.190704 1968.918945 260.26178 1830.148071 267.208862 1515.057617 269.188751 2847.724854 271.205566 5199.943848 274.1828 1847.772705 281.225098 2716.377197 283.239868 2382.471436 295.243774 2852.624756 299.236908 5020.181152 309.258118 2873.026855 321.257507 6089.228516 339.268738 9681.389648 357.276794 1845.636719 361.290039 2930.218018 367.299133 3443.302734 379.299469 13758.394531 380.417145 1472.151367 385.310242 2660.243652 397.310669 21477.712891 415.244507 2070.861816 415.265472 1643.627441 415.321594 17341.443359 433.214325 15960.258789 433.257416 32244.751953 433.33139 22033.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013579262 PEPMASS=434.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579262 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579262 SCANS=241 50.929077 1018.37323 52.8839 1006.813782 55.055016 8106.144043 56.672806 987.743591 57.034161 2332.970703 57.070271 9950.475586 58.995026 993.635803 60.041862 7053.219238 60.044788 171669.234375 61.039986 22132.367188 61.048435 1334.123901 67.054512 13549.420898 69.070145 11770.379883 70.065559 1329.447632 71.049667 1900.927246 71.086472 6024.091309 72.081383 1088.022705 79.055077 6430.21875 81.069962 41619.757812 83.049828 2907.555176 83.085663 11979.402344 84.089294 1215.135986 85.065392 4714.445801 85.101669 1461.083008 86.097137 5053.305664 87.044243 1399.897705 91.055077 9749.0625 93.069878 24286.988281 95.079872 2895.723145 95.085449 38202.257812 96.089455 1875.693481 97.06562 6049.967773 97.102142 10328.835938 99.044937 5410.853516 99.081505 7897.970703 101.060471 4493.226562 105.069931 15132.649414 107.049736 2173.409668 107.085503 30144.316406 107.266869 1389.060059 108.089615 2237.48999 109.065681 5029.069824 109.101181 36892.238281 110.105392 2349.669189 111.081589 5512.85791 111.118027 1667.435791 113.096878 2160.934814 115.076302 2634.192627 117.070969 3116.07251 118.087395 1979.474854 119.085472 25099.921875 120.090073 2090.270264 121.065941 4744.217773 121.101204 32938.585938 122.105385 1970.717407 123.081749 8241.448242 123.118309 12314.674805 125.097679 6787.455078 126.023468 14921.486328 127.113541 8489.774414 130.066391 1224.762085 131.085739 9764.258789 133.101257 23747.589844 134.105911 2256.471924 135.081192 3984.098145 135.11702 37016.394531 136.121689 4591.154297 137.036179 8768.962891 137.045959 160830.328125 137.097885 5456.352051 137.134003 3088.133789 138.049942 24645.216797 138.101883 1243.282104 139.042343 1628.992188 139.052277 7290.755371 139.113068 2856.981445 141.093063 2102.375244 141.128525 2979.018311 143.086288 1577.116699 145.101105 17688.941406 146.106186 1900.802124 147.117004 35867.046875 148.122223 7111.84668 149.096115 12731.333984 149.132492 25231.785156 150.137253 2645.085693 151.113586 5119.976562 153.092056 2330.064941 155.070572 1490.416504 155.108948 1980.447754 155.630295 1234.610718 157.103073 6164.11084 158.103958 1757.930176 159.116882 18848.621094 160.122009 5008.355469 161.097244 1901.72937 161.132339 32156.183594 162.137344 2147.794922 163.077133 1702.593628 163.113083 2958.989746 163.135712 3567.979248 163.150314 11094.178711 164.153229 1763.496094 165.091293 1673.628052 165.128403 1661.68811 167.109299 6334.71875 169.027802 1533.381958 169.102676 1787.314819 171.118912 6553.947754 173.132675 13210.125977 174.138474 1266.591431 175.1138 2603.507812 175.148193 27733.550781 176.152512 1827.12793 177.12941 4867.355469 177.164932 3137.496582 181.122101 14846.298828 183.120148 1501.859619 184.029556 2095.671631 185.135223 7608.608887 187.150925 14236.924805 189.129272 2250.745605 189.164001 16318.564453 191.144531 1783.954346 191.18161 2026.038086 193.124756 6192.355957 195.122086 3779.046631 195.141129 15318.914062 197.134857 2336.731445 199.15126 6512.490234 201.164001 23553.634766 202.169739 2868.988525 203.145813 1351.119629 203.182312 8489.035156 204.186523 1376.260742 205.161591 1764.145264 207.140228 2898.447266 209.136597 2226.959229 209.15538 1828.237915 211.151108 6856.063477 213.1642 10181.410156 214.169754 1628.526733 215.146988 2349.622314 215.179855 26148.691406 216.185852 1864.988037 217.196564 2875.113037 219.177689 2306.84668 221.13916 1271.655151 221.15741 7127.669434 223.171143 4459.930176 224.176086 1576.6073 225.167099 6255.01416 227.182159 5057.39209 228.18544 1821.34436 229.161865 1687.927368 229.195358 14744.305664 230.202499 1682.108765 231.177475 5298.712402 233.156097 1620.02478 235.172272 5497.420898 237.16777 1471.563965 239.18248 1972.828857 241.197983 4467.803223 243.176575 2477.480713 243.188339 2410.981201 243.210297 22313.322266 244.216949 5752.454102 247.167938 9582.099609 249.188095 5305.078125 253.19809 5030.517578 255.214508 5774.469727 257.194427 1723.832153 257.22934 2101.601562 261.184814 19987.048828 262.190796 2748.962158 263.202545 4537.883789 269.191315 1638.781738 271.209991 6755.137695 272.212067 2068.06543 273.22522 1932.221802 275.205231 7001.121582 287.202942 2478.41333 289.220306 5069.723633 311.239532 2051.099854 315.150909 1668.41626 321.256226 12002.31543 322.265808 2305.227051 339.267822 20315.351562 340.277893 8267.987305 356.27121 1834.141846 357.216248 8029.584961 357.238312 9898.947266 357.278534 217181.6875 358.281738 71036.382812 359.290802 2043.766357 372.173218 2008.924561 375.293091 1371.774658 379.303162 2898.500732 380.307495 1713.575317 381.321106 7287.225586 390.16571 1759.533447 390.204803 8737.669922 397.315369 7006.663086 398.321777 6451.935059 399.33252 6492.320312 413.238556 1976.596802 415.277161 15918.266602 415.326141 8550.71875 416.27359 20410.503906 416.326752 5091.767578 417.281952 3022.441406 417.340942 6229.143066 433.28064 12156.763672 434.167999 30766.716797 434.28595 10460.240234 435.169464 9992.875 435.229828 2720.915527 435.288483 9105.43457 436.220703 2195.544678 447.344635 19597.119141 448.35849 5181.708984 END IONS BEGIN IONS TITLE=CCMSLIB00013579263 PEPMASS=434.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579263 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579263 SCANS=242 50.929077 1018.37323 52.8839 1006.813782 55.055016 8106.144043 56.672806 987.743591 57.034161 2332.970703 57.070271 9950.475586 58.995026 993.635803 60.041862 7053.219238 60.044788 171669.234375 61.039986 22132.367188 61.048435 1334.123901 67.054512 13549.420898 69.070145 11770.379883 70.065559 1329.447632 71.049667 1900.927246 71.086472 6024.091309 72.081383 1088.022705 79.055077 6430.21875 81.069962 41619.757812 83.049828 2907.555176 83.085663 11979.402344 84.089294 1215.135986 85.065392 4714.445801 85.101669 1461.083008 86.097137 5053.305664 87.044243 1399.897705 91.055077 9749.0625 93.069878 24286.988281 95.079872 2895.723145 95.085449 38202.257812 96.089455 1875.693481 97.06562 6049.967773 97.102142 10328.835938 99.044937 5410.853516 99.081505 7897.970703 101.060471 4493.226562 105.069931 15132.649414 107.049736 2173.409668 107.085503 30144.316406 107.266869 1389.060059 108.089615 2237.48999 109.065681 5029.069824 109.101181 36892.238281 110.105392 2349.669189 111.081589 5512.85791 111.118027 1667.435791 113.096878 2160.934814 115.076302 2634.192627 117.070969 3116.07251 118.087395 1979.474854 119.085472 25099.921875 120.090073 2090.270264 121.065941 4744.217773 121.101204 32938.585938 122.105385 1970.717407 123.081749 8241.448242 123.118309 12314.674805 125.097679 6787.455078 126.023468 14921.486328 127.113541 8489.774414 130.066391 1224.762085 131.085739 9764.258789 133.101257 23747.589844 134.105911 2256.471924 135.081192 3984.098145 135.11702 37016.394531 136.121689 4591.154297 137.036179 8768.962891 137.045959 160830.328125 137.097885 5456.352051 137.134003 3088.133789 138.049942 24645.216797 138.101883 1243.282104 139.042343 1628.992188 139.052277 7290.755371 139.113068 2856.981445 141.093063 2102.375244 141.128525 2979.018311 143.086288 1577.116699 145.101105 17688.941406 146.106186 1900.802124 147.117004 35867.046875 148.122223 7111.84668 149.096115 12731.333984 149.132492 25231.785156 150.137253 2645.085693 151.113586 5119.976562 153.092056 2330.064941 155.070572 1490.416504 155.108948 1980.447754 155.630295 1234.610718 157.103073 6164.11084 158.103958 1757.930176 159.116882 18848.621094 160.122009 5008.355469 161.097244 1901.72937 161.132339 32156.183594 162.137344 2147.794922 163.077133 1702.593628 163.113083 2958.989746 163.135712 3567.979248 163.150314 11094.178711 164.153229 1763.496094 165.091293 1673.628052 165.128403 1661.68811 167.109299 6334.71875 169.027802 1533.381958 169.102676 1787.314819 171.118912 6553.947754 173.132675 13210.125977 174.138474 1266.591431 175.1138 2603.507812 175.148193 27733.550781 176.152512 1827.12793 177.12941 4867.355469 177.164932 3137.496582 181.122101 14846.298828 183.120148 1501.859619 184.029556 2095.671631 185.135223 7608.608887 187.150925 14236.924805 189.129272 2250.745605 189.164001 16318.564453 191.144531 1783.954346 191.18161 2026.038086 193.124756 6192.355957 195.122086 3779.046631 195.141129 15318.914062 197.134857 2336.731445 199.15126 6512.490234 201.164001 23553.634766 202.169739 2868.988525 203.145813 1351.119629 203.182312 8489.035156 204.186523 1376.260742 205.161591 1764.145264 207.140228 2898.447266 209.136597 2226.959229 209.15538 1828.237915 211.151108 6856.063477 213.1642 10181.410156 214.169754 1628.526733 215.146988 2349.622314 215.179855 26148.691406 216.185852 1864.988037 217.196564 2875.113037 219.177689 2306.84668 221.13916 1271.655151 221.15741 7127.669434 223.171143 4459.930176 224.176086 1576.6073 225.167099 6255.01416 227.182159 5057.39209 228.18544 1821.34436 229.161865 1687.927368 229.195358 14744.305664 230.202499 1682.108765 231.177475 5298.712402 233.156097 1620.02478 235.172272 5497.420898 237.16777 1471.563965 239.18248 1972.828857 241.197983 4467.803223 243.176575 2477.480713 243.188339 2410.981201 243.210297 22313.322266 244.216949 5752.454102 247.167938 9582.099609 249.188095 5305.078125 253.19809 5030.517578 255.214508 5774.469727 257.194427 1723.832153 257.22934 2101.601562 261.184814 19987.048828 262.190796 2748.962158 263.202545 4537.883789 269.191315 1638.781738 271.209991 6755.137695 272.212067 2068.06543 273.22522 1932.221802 275.205231 7001.121582 287.202942 2478.41333 289.220306 5069.723633 311.239532 2051.099854 315.150909 1668.41626 321.256226 12002.31543 322.265808 2305.227051 339.267822 20315.351562 340.277893 8267.987305 356.27121 1834.141846 357.216248 8029.584961 357.238312 9898.947266 357.278534 217181.6875 358.281738 71036.382812 359.290802 2043.766357 372.173218 2008.924561 375.293091 1371.774658 379.303162 2898.500732 380.307495 1713.575317 381.321106 7287.225586 390.16571 1759.533447 390.204803 8737.669922 397.315369 7006.663086 398.321777 6451.935059 399.33252 6492.320312 413.238556 1976.596802 415.277161 15918.266602 415.326141 8550.71875 416.27359 20410.503906 416.326752 5091.767578 417.281952 3022.441406 417.340942 6229.143066 433.28064 12156.763672 434.167999 30766.716797 434.28595 10460.240234 435.169464 9992.875 435.229828 2720.915527 435.288483 9105.43457 436.220703 2195.544678 447.344635 19597.119141 448.35849 5181.708984 END IONS BEGIN IONS TITLE=CCMSLIB00013579264 PEPMASS=434.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579264 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579264 SCANS=243 51.15556 652.218384 54.025784 723.96283 54.710564 729.432678 55.054745 4535.013672 57.034061 754.797058 57.070438 2108.858154 58.819073 681.844055 59.04953 885.874878 60.044865 10947.609375 61.642395 716.814331 62.060516 1196.353027 64.578934 711.252625 67.054626 13939.349609 69.033875 1246.735107 69.070236 13244.641602 70.063766 751.90863 70.065529 1027.475952 71.049454 1118.437988 71.085808 1355.548096 72.476036 866.608948 76.455383 985.497437 79.054504 9212.44043 79.24231 851.110718 79.968689 809.555847 80.337372 818.914124 81.070129 61131.691406 82.073387 1654.171509 83.049454 1142.215332 83.085754 12714.925781 84.080994 906.301208 85.064995 3488.588135 89.059799 1415.110107 91.054344 4565.658203 91.911293 1219.827393 91.913612 1011.151306 93.070023 18018.300781 94.07325 1272.955566 95.085663 57967.855469 96.089058 3500.260254 97.064888 4533.193848 97.101425 11816.498047 99.044296 1967.045654 99.080574 4447.253418 101.059784 6761.961426 103.428497 839.962402 105.070244 16939.060547 107.0858 36859.414062 108.011551 1087.904785 108.089149 4677.464844 109.065018 1419.69519 109.101494 34497.785156 110.104912 3502.885498 111.080673 2073.200684 111.117149 8658.823242 113.000107 1315.174927 113.096474 1346.263794 115.075928 1700.983032 117.070343 1577.443848 118.086555 15126.757812 119.085968 35712.578125 119.090233 1249.53418 120.089272 9165.611328 121.065063 1304.55481 121.092758 3411.4104 121.101601 37331.074219 122.104843 2087.900146 123.080795 5539.160645 123.117157 14519.170898 124.120621 2072.636719 125.096573 4962.374512 126.022423 42613.589844 127.075768 1001.336426 128.922958 827.799988 129.0914 1617.927002 131.085815 6620.366699 133.101669 26882.802734 134.105164 3599.994141 135.080841 5608.849609 135.112137 1780.880737 135.117355 49827.960938 136.084381 1639.883545 136.12085 4939.462891 137.060547 1600.004028 137.096848 3969.319092 137.133102 4400.78125 139.075851 1815.75061 139.112457 4981.791504 141.091415 4698.723145 143.070648 924.87146 143.107086 1551.130249 144.065964 1151.648071 145.065536 1081.624634 145.101746 10057.489258 146.105072 1039.247681 147.081009 1600.130005 147.117279 33708.824219 148.120544 4626.817383 149.096405 7197.883789 149.132889 33050.257812 149.137268 748.254028 150.136337 1809.750488 151.112015 4322.450195 151.148514 1413.440674 153.091476 5317.259766 155.010635 1260.371094 157.101379 2055.196777 157.122437 6018.701172 159.117142 16393.285156 160.120346 3864.707764 161.13269 42909.78125 162.135971 6864.709473 163.111954 5099.428711 163.148361 24266.794922 164.151718 1517.740723 165.09137 23394.236328 165.12764 4934.212891 166.094742 12405.538086 167.106873 6576.791016 168.109879 923.995422 169.101273 1290.255981 171.116943 5148.505859 173.133163 10897.586914 175.112442 3842.875977 175.148636 37907.007812 176.152054 4352.796875 177.128021 7883.241211 177.164047 7767.218262 179.106857 1573.848511 179.14328 1912.161499 181.122665 11253.052734 185.133026 4741.831055 187.112976 1092.413818 187.148804 12582.921875 188.152237 1556.475708 189.091537 1178.297852 189.127975 4269.472168 189.164413 32843.460938 190.167923 5429.047852 191.144363 3126.188477 191.180161 1856.130981 193.123322 4437.937988 193.159561 5098.137207 193.880981 864.441284 195.138931 21521.648438 196.142349 1821.17981 197.13324 3829.196045 199.149246 3648.777832 201.164566 25237.957031 202.167953 5470.881836 203.10762 1175.06189 203.143646 5373.81543 203.180023 21131.841797 204.183167 3648.783203 205.12291 4692.949219 205.159698 1431.540405 206.126846 1334.66687 207.138687 8783.62793 209.154388 8507.595703 211.148911 8722.143555 213.164474 4720.007324 215.049271 1650.738525 215.179764 46596.722656 216.183197 4716.080078 217.159042 1719.552612 217.195648 9793.035156 218.19899 905.966492 219.138062 1456.843628 219.174713 4438.03418 221.1539 19523.785156 222.157288 4538.11084 223.169495 10012.592773 224.172073 1018.661072 225.163605 4344.694336 227.179886 1546.924805 229.124237 992.587585 229.158905 4812.094727 229.195419 20819.642578 230.198807 5566.335449 231.17482 1724.534424 233.153961 1979.720703 235.169495 11385.109375 236.173096 1439.819946 237.185333 11867.978516 238.18837 1551.500366 239.180374 1641.166016 241.161362 876.893066 241.195267 4097.629395 243.17453 1885.818726 243.211014 28327.642578 244.2146 6323.065918 245.190277 1184.369751 245.226776 1094.681152 247.169449 14354.227539 248.173569 2142.168457 249.185455 6595.949707 253.195999 1191.722778 255.211639 1396.307861 257.226746 11581.592773 258.23056 1197.30896 259.20575 1157.893555 261.185333 13882.077148 262.188873 1899.950317 263.200653 11108.727539 267.210236 1311.456543 269.226624 1015.435242 269.754211 916.578918 275.201233 11544.675781 276.204224 4561.367188 277.216705 3445.080566 283.206177 1141.440063 287.200836 959.418213 289.215912 6095.702637 290.220032 1177.784546 291.233063 1236.614014 297.258179 1755.452637 299.237183 1079.78479 301.216797 4935.435059 303.231995 4041.491211 311.237671 1181.968872 315.232697 1413.948608 317.248169 5602.847656 321.257996 16728.833984 322.261444 4901.455566 329.248077 1976.901123 339.269104 24252.224609 340.272217 8043.368164 343.263672 1771.840088 357.279297 197336.59375 358.282593 70015.554688 359.285339 6928.916016 363.304138 1048.927734 365.28421 1471.375488 381.315338 7317.453125 382.319214 1800.317993 383.295471 1105.619385 398.31427 1179.579102 399.326385 90567.804688 400.329407 27044.509766 401.334412 4130.587402 416.324738 1188.398071 417.334534 1035.606323 418.261353 934.675964 432.250549 1861.862915 434.206726 1160.932983 435.238068 3315.68457 435.272888 7003.366211 435.332672 3474.623779 436.277313 1527.855469 447.347778 4933.473145 448.35257 1230.678833 450.262024 1564.761108 453.251434 981.827942 END IONS BEGIN IONS TITLE=CCMSLIB00013579265 PEPMASS=500.305 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579265 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579265 SCANS=244 50.127003 1146.312134 50.16901 1006.015869 51.166008 1066.695801 51.874359 1459.683716 52.167011 1020.210083 54.473499 2994.584961 54.474628 1944.640991 55.018326 1682.255981 55.054764 25098.203125 57.033989 1548.076294 57.070354 5757.984375 59.049599 1380.454102 64.356773 1343.923096 67.052902 2409.077393 67.054619 47643.980469 68.057907 2248.56543 69.033951 1400.977905 69.070259 26145.685547 70.073616 1577.436157 74.096809 5042.515625 79.054482 41086.914062 81.070099 229091.453125 82.07341 17574.9375 82.088837 1441.372314 83.049286 6376.099121 83.085716 42861.0 84.088982 2554.297363 85.064934 57213.160156 86.068253 3365.397949 86.096619 2564.760742 91.054253 26374.728516 92.057686 2601.198975 93.07 111181.914062 94.073296 10721.018555 95.049248 1781.895996 95.085617 135975.109375 96.088936 11877.28125 97.06498 15005.948242 97.101341 12860.244141 99.080666 7034.369629 105.070099 104448.992188 106.073456 10808.037109 107.085747 198662.375 108.011566 40102.671875 108.08902 23650.267578 109.065056 7715.182617 109.101463 126041.523438 109.686729 1463.429321 110.104774 12437.285156 111.080734 12850.464844 111.116974 2760.665771 113.096252 2153.987305 117.070183 12549.476562 118.073166 1995.520752 119.08593 131041.867188 120.089287 14340.383789 121.065147 7366.989258 121.101555 174154.34375 122.104874 21411.695312 123.080826 25681.876953 123.117203 45963.9375 124.084229 1398.041504 124.120552 6340.436035 125.09655 34216.679688 126.022392 1428389.75 126.099937 2330.550537 127.021553 11560.422852 127.025719 43164.839844 127.442719 1603.419556 128.018158 95271.460938 128.025742 11108.976562 129.070297 3103.674805 130.529953 1176.060791 131.070648 2897.524414 131.086075 59878.710938 132.089233 8454.925781 133.065338 2213.489014 133.101685 168252.75 134.105011 23167.853516 135.080826 16475.642578 135.117325 290557.1875 136.083908 1971.851929 136.120743 33870.253906 137.09671 28857.945312 137.132874 5760.696777 138.099976 2727.792236 139.11232 6825.409668 143.085999 26041.179688 145.101639 102110.304688 146.10495 21342.466797 147.080887 2894.280273 147.117294 213707.046875 148.004089 2633.180908 148.120621 34167.632812 149.096497 38138.84375 149.132843 179024.390625 150.099579 3089.631348 150.136063 23283.183594 151.11203 25082.810547 151.148285 1691.187134 152.115479 1828.486816 153.127853 5779.963379 155.085983 10162.892578 156.089325 2095.000732 157.101425 42242.363281 157.107437 2707.198242 158.104767 9478.836914 159.080566 2516.109619 159.117035 144960.078125 160.120316 32841.246094 161.096237 16235.202148 161.13266 296311.1875 162.099487 1842.621704 162.136002 41573.546875 163.111877 67110.828125 163.140823 2375.282715 163.148254 73947.46875 164.037659 6476.87207 164.115372 8852.566406 164.151733 11488.038086 165.127487 2548.701172 166.086761 3236.007812 167.106659 1886.87085 168.032501 1869.631958 169.101456 26174.228516 170.104965 6656.024414 171.117111 39380.574219 172.120499 9034.992188 173.096481 10123.427734 173.132965 71721.3125 174.100189 1491.069458 174.136444 11554.117188 175.112167 45404.878906 175.14859 195360.15625 176.115433 6284.57959 176.151917 30576.539062 177.127823 99966.015625 177.164291 20183.478516 178.130951 13739.236328 178.167816 2765.190918 179.143585 2948.286865 180.033005 13398.749023 180.101913 1670.284424 181.101608 2988.477051 183.117401 26569.931641 184.121033 7993.109375 185.096436 5153.515625 185.133057 79916.453125 186.136414 18184.462891 186.976395 1444.471802 187.11261 12668.914062 187.148666 78371.304688 188.115768 1742.862183 188.152023 10501.618164 189.128021 50558.296875 189.164337 100560.132812 190.131165 9651.741211 190.167633 12979.202148 191.143539 42032.507812 191.179901 2323.152588 192.146957 8184.248047 193.159775 1905.144897 194.048889 5488.988281 194.082092 3329.850098 195.117859 2418.921875 197.133209 33452.617188 198.136673 9892.535156 199.148849 77102.75 200.152054 30260.613281 201.128098 6486.600586 201.164536 257629.8125 202.167908 47227.730469 203.14357 81990.515625 203.170288 2603.087891 203.179962 69798.8125 204.146973 13337.850586 204.183334 11393.115234 205.159027 11592.894531 206.048965 6597.994141 206.162659 2611.632568 208.064331 295192.71875 209.068146 26669.804688 209.13298 48868.414062 210.060104 17333.976562 210.069107 2272.860352 210.136047 30809.533203 211.139908 6316.034668 211.148605 100117.054688 212.152008 24610.943359 213.127625 1757.190674 213.154419 3499.613525 213.164291 76500.015625 214.167633 26918.0 215.143814 21852.400391 215.179718 223139.390625 216.147339 5583.814941 216.183075 37536.347656 217.158768 33523.53125 217.195145 27715.605469 218.162415 6664.109863 218.198715 5212.353027 219.175079 2587.678223 222.079697 23962.220703 223.083359 2895.758301 223.148422 13859.745117 224.151794 5981.944824 225.153259 2271.880127 225.164047 59101.835938 226.167343 16128.327148 227.143127 43877.417969 227.169052 3067.594482 227.179703 65054.285156 228.146774 27871.072266 228.18309 20604.785156 229.150482 4574.518555 229.159027 102296.25 229.195312 65348.503906 230.16217 18959.527344 230.198608 9977.28125 231.163788 1921.562744 231.174713 40254.179688 232.177582 5536.766113 234.079636 23311.517578 236.095413 8382.177734 237.164062 8234.210938 238.167587 5727.703613 239.179703 58848.535156 240.183167 11366.083984 241.158875 5333.808105 241.19516 39932.230469 242.162781 3301.533936 242.198578 13265.988281 243.17482 44671.960938 243.211136 60422.789062 244.178009 10877.366211 244.214355 10039.263672 245.19043 17974.849609 246.079102 1681.73291 246.194016 2490.914062 247.205963 1510.985107 248.095581 22242.298828 249.099243 1783.115845 250.091415 1826.846191 250.110672 7940.291504 251.179581 9324.870117 252.183014 2098.383057 253.157074 1714.182251 253.195633 11084.22168 254.201187 2647.133789 255.175186 1857.726562 255.211243 10451.736328 256.17923 2299.149902 256.214111 2515.998535 257.190277 49220.375 257.227234 3315.175781 258.193573 14632.868164 259.206116 8462.78125 260.095428 17544.625 261.099365 2007.744385 262.110992 29691.34375 263.179688 2043.317383 264.125671 1714.449951 265.195343 22569.287109 266.199738 2521.42627 269.190613 5590.528809 271.206482 2104.758301 272.094391 2113.947754 273.221802 2462.120361 274.110657 26699.503906 275.113892 2958.333008 276.126526 23793.552734 277.128784 2332.703369 277.195099 1524.116821 279.211029 8347.875977 280.215698 2356.263916 281.226379 3052.894043 283.207306 4889.393555 283.2435 2326.54248 285.258148 2912.747559 286.111206 2738.421387 288.126465 45828.058594 289.130157 11009.137695 290.142059 10147.060547 290.211823 1773.413208 292.214172 1394.300049 293.226746 6873.908691 295.242767 13425.624023 296.209869 2280.226807 296.245667 7508.928223 297.221985 19416.6875 297.258148 26292.492188 298.224457 2518.406006 298.261292 8637.238281 300.126587 25556.123047 301.13028 2816.456299 302.142456 56821.789062 302.159424 2985.307373 303.145874 7163.084473 309.259308 1498.978394 310.260803 4459.75293 311.237457 5681.40625 311.274414 16302.412109 312.278229 1629.245361 314.14209 32272.015625 315.145111 2000.894531 316.158081 29320.001953 317.161499 5824.772461 319.242279 26050.970703 320.245789 41881.898438 321.258362 188058.375 322.261322 48385.207031 323.265381 1666.274414 328.158081 46609.417969 328.176392 2698.571045 329.161346 9988.974609 330.173737 24784.357422 331.17691 2555.953857 337.252869 47779.046875 338.256256 70655.515625 339.26886 330712.625 340.159027 6296.306152 340.272125 96685.539062 340.292938 3062.383789 341.275024 7960.227051 342.173157 26495.939453 343.176666 6386.177734 344.189026 5992.910645 353.162018 2312.023438 354.173523 35028.886719 355.177948 10027.299805 356.189331 23066.322266 357.193695 2532.97876 357.27948 10361.03418 358.204865 2257.657471 358.283508 2291.274414 368.189453 23571.460938 369.19281 2288.849121 370.206787 11448.277344 375.156403 5776.729004 377.172638 1983.929932 382.205231 33869.503906 383.207764 11044.84375 384.221344 20820.292969 385.225403 3334.307617 398.23645 6245.901855 408.221008 3363.78418 411.290771 1416.641113 422.235321 2619.890137 446.271698 6102.087402 447.348053 15524.916992 463.270813 53773.507812 464.283722 790624.875 465.287018 290185.59375 466.284698 38788.078125 481.280975 2687.774414 482.295044 21907.115234 483.298126 5885.146484 501.323425 1687.523804 522.93512 1638.515137 END IONS BEGIN IONS TITLE=CCMSLIB00013579266 PEPMASS=504.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579266 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579266 SCANS=245 54.331505 1029.084229 56.225475 1497.724609 57.728397 1046.49707 65.875748 1342.972412 81.070435 9123.306641 81.686378 1392.529053 84.044601 21110.388672 85.065262 2436.386719 93.070312 5392.650879 95.086044 3124.64917 102.055084 16753.761719 105.070358 2332.979736 107.085945 8898.418945 109.101715 2133.968018 119.086006 3301.983398 121.101486 2953.499023 124.881065 1380.454956 125.096786 2428.154053 130.049973 53951.332031 133.101578 8026.376465 135.117081 8585.141602 145.10144 5531.272949 147.117493 6752.938965 148.060471 98179.460938 149.064941 1582.21228 149.096176 1414.122681 149.132843 3124.842529 151.113174 1536.03186 155.08815 1209.245361 157.1017 1859.955688 159.117477 6951.469238 161.13269 13322.472656 163.112549 1908.312134 163.410767 1269.328003 173.133347 2446.895508 175.112579 1729.678711 175.148834 8429.358398 177.12764 2456.96582 180.923019 1249.698486 185.132706 1840.070312 187.149078 1653.882324 189.164658 2665.666748 199.148438 2444.829834 201.164291 7883.107422 203.143204 1944.005859 203.180923 1744.296631 211.148621 3070.702148 213.165421 2117.02124 215.180267 3104.970215 225.165588 2728.590576 227.181107 1322.181641 229.160736 2663.073486 230.103149 5700.623535 239.17955 2680.815918 257.190826 2377.173096 265.194519 1448.951782 321.258179 16950.353516 322.262146 2273.430176 339.267883 19826.273438 340.271484 1902.696533 486.321869 18617.644531 487.326813 5242.283691 503.340607 2550.397705 504.312012 15983.990234 505.321075 7312.959473 530.601685 1684.90625 END IONS BEGIN IONS TITLE=CCMSLIB00013579267 PEPMASS=506.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Gln-UDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579267 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579267 SCANS=246 55.054733 3979.878662 57.034046 989.811279 57.057285 911.135986 57.070389 1681.23877 58.484379 709.095886 58.590027 704.537292 59.049656 4701.128906 61.806393 710.565186 67.054688 6330.299316 69.07032 5667.119629 71.049545 1450.397217 71.085922 1503.750732 72.081184 898.59314 75.026588 7187.158203 79.054443 4243.872559 80.968719 733.328857 81.070091 21380.568359 83.049316 1901.808716 83.085701 9024.088867 85.028564 1436.756714 85.064957 4568.808594 86.096573 34932.070312 86.408867 808.788208 87.044327 1107.919434 87.09993 4128.45752 89.059746 1998.670288 89.475578 918.145081 91.054337 3661.930908 92.052933 1337.737549 93.070038 14868.374023 95.085648 30297.568359 96.088997 1249.660645 97.06501 3873.968018 97.10128 6395.518555 98.104584 893.577148 99.043983 1312.981445 99.080597 5119.560547 99.796021 821.663391 105.070137 11279.237305 107.049446 1057.787598 107.085754 21752.703125 108.089149 1038.691528 109.06514 1673.134888 109.101456 17617.384766 110.104774 1115.45166 111.080803 2093.500488 111.117134 1210.130859 113.060043 1332.439453 113.096397 1371.543579 117.070053 1732.718018 119.08593 13354.795898 120.089287 1742.59021 121.064995 1152.195435 121.10157 23668.933594 122.10508 1498.666748 123.044174 959.985168 123.080681 4728.713867 123.117073 7550.211914 124.08387 768.346924 124.120483 854.953308 125.096489 7059.608887 126.022377 34125.007812 126.026901 1620.701416 127.075752 1043.036133 127.112175 1383.833252 131.086029 7251.723145 132.102386 41613.164062 133.032211 1196.240479 133.086304 1410.428833 133.101593 16102.129883 133.105835 2128.973877 134.081757 1014.991699 135.080933 2093.666016 135.11731 24147.166016 137.060318 1739.778931 137.09668 1638.77063 137.132706 3807.921875 139.112259 1849.287354 145.101685 11986.620117 146.104889 1139.99231 147.117203 23165.064453 148.004578 1281.212036 148.120712 2117.030518 149.096436 6585.789062 149.132751 15442.050781 150.136169 1863.870728 151.075348 999.749756 151.112045 3396.216553 151.1483 1102.094604 153.091232 917.706482 153.127716 2118.965332 155.106918 1818.230591 157.101395 1926.169067 159.102051 1041.443848 159.117081 14818.803711 160.120102 1354.073486 161.096268 1531.157104 161.132538 25506.132812 162.135681 3203.229004 163.11174 7260.758301 163.1483 9720.533203 165.091278 7862.758301 165.127899 1287.106812 167.106918 1723.173706 169.10144 1204.001343 171.117523 1396.797119 172.635376 898.620422 173.096603 995.960571 173.133179 11314.5 174.136475 1774.654541 175.112015 1379.837646 175.14856 18110.169922 176.151672 1145.984009 177.127747 6124.034668 177.164124 3697.960693 179.070633 1419.938477 179.143356 3855.506836 183.117142 2922.175537 185.133087 5066.126465 186.136444 920.433411 187.112076 4017.185059 187.148773 7977.035156 188.152252 1330.576538 189.091766 932.174377 189.128204 1540.296143 189.164291 13160.814453 190.168015 1240.380981 191.143723 3770.871826 191.179901 3513.759277 193.15947 1239.572998 195.117477 1097.978394 197.133316 1428.986572 199.149231 6760.763672 201.128036 1031.941284 201.164474 27199.480469 202.167999 5773.276367 203.106781 1039.521729 203.143646 3502.561768 203.179916 4918.791992 205.12355 1316.765015 205.159302 3409.226807 208.043701 900.383972 208.064438 1235.111084 211.148972 5775.223145 213.164185 8028.299805 214.144302 1543.397095 215.144241 1302.412231 215.179688 17080.935547 216.183029 4988.834961 217.159485 1897.52002 217.194702 1391.345947 219.101639 1317.908813 219.174454 1793.484375 220.079407 1203.919556 222.0802 1998.696411 223.149094 998.488342 225.16391 3709.5354 227.179733 4300.140137 229.158966 3864.123535 229.195557 5244.489746 230.109436 1057.121704 231.174164 1319.106812 239.179962 4006.458008 241.15889 889.536438 241.195084 3596.636963 243.173309 1321.005615 243.210938 5191.395508 248.095306 1597.006226 250.110641 7616.769531 251.180038 1692.068604 253.195129 6698.873047 254.199768 1009.243958 255.210999 3464.597168 256.213074 1117.220093 257.190216 5572.599121 257.226501 3725.072998 258.194031 1014.174866 259.205719 1067.816528 264.126312 1050.179565 268.191711 1264.859375 271.205627 1471.474121 275.201721 1519.631836 279.211121 1069.498535 285.220642 1025.625732 289.179901 847.634521 294.317596 874.380432 297.185211 1130.468262 299.200745 1835.068848 299.23642 939.382996 301.870239 970.869995 308.222321 1258.097534 313.178314 940.656494 315.19635 4341.787109 316.199005 983.495728 321.25824 7595.194824 322.261444 3751.899414 330.174225 1850.66394 333.205811 1680.954712 339.268494 10219.861328 340.2724 4953.313965 342.174133 1077.071289 344.189026 1913.526733 355.263733 5707.527344 356.18924 4630.025879 357.278259 973.125793 363.306061 1199.781494 370.20459 1293.664185 373.273956 3832.907227 381.316437 8487.154297 382.31897 3302.348633 384.220703 1263.309937 424.251587 981.589111 425.340149 947.096008 435.289429 1165.119873 437.305573 827.662659 447.346741 1701.063965 459.894684 885.32074 470.363007 21022.193359 471.368683 6297.541504 506.332001 25429.253906 507.259308 1545.30481 507.29364 4491.743164 507.33432 12175.275391 508.300446 976.204041 508.336548 1107.618286 END IONS BEGIN IONS TITLE=CCMSLIB00013579268 PEPMASS=467.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 74.0487; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579268 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579268 SCANS=247 51.675331 2147.350098 55.055012 6303.972168 55.827774 2372.253906 59.049717 2255.830322 61.629631 1883.991943 67.054863 8478.523438 68.102989 2048.321533 69.070267 4378.195312 70.773773 1960.374023 76.039894 60396.261719 76.604324 2087.387695 78.653145 2742.778564 79.054726 5458.283203 79.816582 2182.389648 80.651489 2605.206055 81.070534 24699.599609 83.086166 5923.044434 85.065308 15175.523438 91.054321 3961.650635 91.555336 2218.79541 91.956749 2147.341309 93.070374 17705.154297 95.085945 26304.941406 102.176804 2110.237549 105.070221 17919.765625 107.085793 24055.919922 109.101173 12039.307617 112.075798 2657.322998 117.070091 2360.162598 119.085686 17802.367188 121.101257 21910.960938 123.116814 3104.293213 125.095779 2540.151123 131.085434 7085.714355 133.101089 23437.583984 135.116364 17936.472656 137.096207 5072.500488 143.085526 4347.375977 145.100983 14456.394531 147.116562 15363.852539 149.096176 3160.569824 149.132278 18365.996094 155.085114 2610.618408 156.065765 2463.026855 157.100983 4000.299072 158.080688 24338.46875 158.298462 2372.640625 159.116669 18097.744141 161.132355 22646.126953 163.111725 8381.426758 163.148224 6582.742676 169.100906 4003.162109 171.116394 5963.823242 173.132645 8246.96875 175.111359 2989.61792 175.148041 20276.236328 177.127243 13565.639648 180.507706 2246.555176 183.116974 3251.595703 185.132065 9868.547852 187.147598 9391.844727 189.126617 5019.97998 189.163864 9100.141602 191.143585 2565.453369 197.131821 3673.655518 199.147522 7352.879395 201.163635 37086.402344 203.142029 4071.118896 203.17865 4202.291016 211.14769 9191.109375 212.128113 2965.878418 213.163437 8141.55957 215.178955 23799.865234 226.144333 2754.283936 227.179291 8384.801758 229.157928 10407.040039 229.194366 4244.404785 231.173203 3658.160889 237.169296 2700.273193 238.143478 9074.037109 239.179642 6984.151855 241.193176 3687.745117 243.174179 4526.641602 243.209976 6027.689941 250.142593 3278.625488 252.15863 6198.092285 253.194962 3396.341064 254.202667 7545.799805 257.189545 5475.425781 264.159698 3007.306152 265.195374 2728.64624 266.177399 3533.668457 278.172607 3633.439941 321.256989 38164.476562 332.22052 4094.397217 339.267639 57597.355469 339.374969 2463.636963 414.299164 127945.796875 432.309784 180643.4375 450.320251 228632.1875 467.209412 3433.118164 467.348755 4786.016113 END IONS BEGIN IONS TITLE=CCMSLIB00013579269 PEPMASS=731.564 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579269 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579269 SCANS=248 50.906208 1251.159058 55.054749 8302.033203 57.034008 2596.831543 57.070328 3657.150635 57.737633 1491.848755 59.049686 42871.40625 67.054558 14624.970703 69.045143 13883.03418 69.070183 11498.569336 71.085785 9397.629883 71.589684 1355.34436 73.028725 18719.90625 79.054474 4022.4375 81.070084 54163.605469 83.049294 2087.529297 83.085785 16283.365234 85.065346 2390.953369 85.101028 2424.419189 86.096512 1840.353149 87.044212 89837.242188 88.047394 2228.537109 89.05983 3918.759521 91.054588 2409.889404 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338.255402 381786.34375 339.267731 510873.1875 340.272186 109553.257812 341.277954 4874.683105 355.26297 3440764.5 356.266205 975561.0625 357.278442 4867472.5 358.28183 1103021.125 359.284515 95470.546875 373.273438 2577660.25 374.276917 722063.5625 375.215179 5978.814453 375.284698 139602.265625 376.293793 21025.25 391.283905 445857.8125 392.287292 130262.414062 393.290192 5170.519043 447.347229 118616.140625 448.351685 45848.324219 449.352356 4589.156738 END IONS BEGIN IONS TITLE=CCMSLIB00013579272 PEPMASS=765.566 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579272 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579272 SCANS=251 54.09169 2661.012695 55.054672 40170.347656 57.033524 3546.04248 67.054543 103073.984375 69.070206 44663.183594 71.049072 3772.547607 71.99958 4023.175781 72.617432 3864.346924 72.985443 3636.922852 74.096008 4402.717285 79.05426 71511.78125 81.069962 522576.46875 81.074364 18571.798828 81.076591 18065.771484 82.072784 22012.896484 83.048668 19008.197266 83.085564 100929.773438 85.064819 94177.445312 86.096001 7555.098633 91.054123 57318.996094 92.057159 4325.544922 93.069824 235609.59375 94.072922 8835.143555 95.04863 6677.530273 95.085457 495297.3125 96.088852 32650.960938 97.064903 47173.875 97.101051 44754.40625 99.043938 132232.90625 99.079811 16186.481445 100.046478 5783.299805 101.0597 161802.09375 102.062614 6069.582031 105.069893 233390.53125 106.072578 16598.287109 107.049171 4226.658691 107.08551 413160.8125 108.088737 27505.011719 109.064919 32645.431641 109.101196 404355.96875 110.104546 30270.066406 111.080475 61866.882812 111.116493 4946.269043 115.075432 55891.347656 117.069542 23185.400391 119.085609 266700.53125 120.088432 21409.662109 121.064087 16767.783203 121.101227 481295.875 122.104599 39082.597656 123.080475 95300.476562 123.116791 88216.851562 124.11937 4270.158203 125.096153 50315.558594 127.075119 36615.402344 129.069977 6435.723633 129.090561 19348.697266 131.085648 137344.484375 132.088562 8968.195312 133.064529 6288.664551 133.101288 337427.84375 134.104813 33863.839844 135.080536 38069.148438 135.116928 548504.5 136.120392 40166.339844 137.096298 86158.351562 137.132416 26456.332031 138.098907 8604.838867 139.075104 9062.772461 139.111282 21396.40625 141.091156 46326.359375 143.085464 49758.871094 144.088364 4715.393555 145.101242 243568.984375 146.104568 29186.277344 147.079651 16053.360352 147.116867 648067.875 148.12027 73300.859375 149.096313 54605.269531 149.132507 402401.1875 150.135986 47300.0 151.11171 149762.0 152.114426 18221.361328 153.080383 4298.986816 153.09111 76785.921875 153.126373 8158.323242 154.093903 5602.039062 155.08461 23980.208984 155.106522 33520.308594 156.110367 4109.286621 157.10112 85096.4375 158.104004 6868.489258 159.116714 401621.90625 160.119934 47084.484375 161.095413 18457.376953 161.132416 504822.40625 162.135483 65806.765625 163.111649 91448.390625 163.147964 211884.359375 163.917923 3854.297852 164.150986 24132.847656 165.090454 5754.062988 165.127411 180479.5 166.130234 28449.226562 167.106552 140714.703125 168.109253 5864.849609 169.101242 44740.035156 169.121979 28448.34375 171.116867 70669.882812 173.095947 5015.599609 173.132523 296828.4375 174.136505 44543.914062 175.112518 58134.082031 175.148132 494808.6875 176.151566 51236.851562 177.127274 102923.625 177.1642 58985.667969 178.129456 6738.507324 178.167191 4421.003418 179.106613 28581.572266 179.142578 15987.728516 180.100998 7475.861328 181.122314 308483.78125 182.125763 42978.789062 183.116699 44967.8125 183.138245 8024.888672 185.095612 6826.48877 185.132751 143394.546875 186.135117 23821.451172 187.112656 28152.71875 187.148178 237298.359375 188.151764 30880.433594 189.127792 59567.886719 189.163895 230657.359375 190.131073 5278.678223 190.167252 35636.101562 191.106461 7765.615234 191.143219 158901.046875 191.180359 5668.540039 192.145477 19195.833984 193.122437 103729.085938 193.158707 7678.900391 194.125046 7134.232422 195.117569 16082.676758 195.138092 330162.96875 196.141617 26687.541016 197.13266 56464.527344 198.135391 5458.973145 199.148224 264857.3125 200.151382 36123.015625 201.126541 25133.242188 201.164032 391384.84375 202.167038 63076.324219 203.14328 108137.984375 203.162643 9000.189453 203.179596 135035.328125 204.145187 16868.039062 204.182129 20098.554688 205.122787 29206.355469 205.158401 35590.945312 206.162567 5450.84668 207.138031 191909.90625 208.141159 17731.603516 208.392746 4579.379395 209.132172 75293.15625 209.153183 112972.085938 210.136047 16068.362305 210.156723 13593.795898 211.148315 97611.671875 212.150528 17141.085938 213.126816 19498.611328 213.163864 215767.296875 214.16745 40822.09375 215.142456 29036.457031 215.179382 461694.53125 216.182938 70087.757812 217.159195 73894.757812 217.194427 70963.28125 218.161453 6102.868652 218.197601 8199.239258 219.136871 19439.482422 219.17337 26426.273438 220.17923 5782.752441 221.132568 7013.923828 221.153229 158122.609375 222.156281 7522.269531 223.147339 107027.726562 223.168915 86192.195312 224.151245 23442.560547 225.163635 98082.570312 226.166901 18019.816406 227.121826 5788.791992 227.143677 115192.257812 227.179001 189400.578125 228.145203 15902.073242 228.1819 24920.099609 229.159393 123095.492188 229.194702 254208.046875 230.161133 23530.847656 230.198425 53391.339844 231.137054 6358.301758 231.174393 62291.117188 232.177719 8495.083984 233.152725 27563.052734 233.189331 5433.15918 235.16954 114614.59375 236.171875 7972.505859 237.162811 44248.617188 237.183807 10324.848633 238.166107 6870.322754 239.161545 3811.420654 239.179855 64586.289062 241.157959 123241.078125 241.194336 156498.65625 242.161743 19404.455078 242.198776 28863.951172 243.173996 81725.601562 243.210281 341568.90625 244.177216 15536.524414 244.213562 63929.390625 245.153412 43163.785156 245.18924 105076.640625 246.155624 8012.30127 246.192978 18854.746094 247.168823 354856.875 248.172729 59141.730469 249.16449 9078.392578 249.184937 97611.1875 250.186966 17086.523438 251.178604 23814.695312 252.183548 4064.249756 253.19397 19796.654297 254.201477 24763.394531 255.173935 41620.308594 255.210052 68860.25 256.212585 6548.11377 257.190887 35090.683594 257.226044 47953.617188 259.169189 88911.609375 259.205292 7582.456543 260.171631 17125.6875 261.184357 479768.0 262.187866 70077.8125 263.177368 20046.220703 263.199493 82162.125 264.202301 6866.986328 265.193848 25080.972656 266.197876 5679.220215 267.175385 4197.500977 267.208466 4049.901367 269.189423 15868.766602 271.203369 8291.802734 273.18515 42732.324219 273.212982 5005.296387 275.199951 127682.601562 276.203278 19783.552734 277.193085 16733.058594 279.208984 17085.0625 281.190308 13469.611328 281.224884 5841.152832 283.204956 7779.699707 287.200165 33967.820312 287.228241 6161.448242 288.205872 4465.729492 289.215332 23862.882812 291.20755 7007.208008 293.224487 24798.388672 295.206116 8709.53418 295.240265 39861.921875 296.245026 8146.446777 297.221405 11446.263672 297.256439 28002.207031 298.261017 5206.793945 299.199127 17314.634766 301.215881 54054.804688 302.218353 16224.532227 309.219757 21568.884766 309.25647 52258.714844 310.259277 6368.77832 311.232941 5682.04834 313.215302 6500.854492 313.251282 4780.217773 315.229218 7922.774414 319.241425 330968.25 320.245483 88372.335938 321.256897 252168.703125 322.26001 59053.257812 327.232971 4384.452637 327.268219 22960.695312 328.271484 7433.413086 337.251923 1428519.5 338.255402 381786.34375 339.267731 510873.1875 340.272186 109553.257812 341.277954 4874.683105 355.26297 3440764.5 356.266205 975561.0625 357.278442 4867472.5 358.28183 1103021.125 359.284515 95470.546875 373.273438 2577660.25 374.276917 722063.5625 375.215179 5978.814453 375.284698 139602.265625 376.293793 21025.25 391.283905 445857.8125 392.287292 130262.414062 393.290192 5170.519043 447.347229 118616.140625 448.351685 45848.324219 449.352356 4589.156738 END IONS BEGIN IONS TITLE=CCMSLIB00013579273 PEPMASS=900.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] 2-((4R)-4-((3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579273 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579273 SCANS=252 70.51696 1695.773438 79.054428 4484.553223 81.070122 11952.569336 83.085876 4291.750488 85.064781 2778.239014 91.054276 4274.380859 93.069839 11616.458008 95.085709 17483.673828 105.070236 13553.117188 107.085709 12270.236328 109.10144 9659.401367 117.070229 3628.635986 119.0858 11505.375977 121.101227 13376.664062 123.08062 6013.955078 125.096184 8073.844727 125.104362 2105.993896 129.07045 2327.10376 131.085938 7869.838867 133.101578 13463.866211 135.080643 7291.282715 135.116974 9545.577148 136.039307 10500.84082 136.094879 2014.134033 143.085754 4442.326172 145.101608 22545.804688 147.081131 2608.918945 147.116959 20431.123047 149.133057 13273.004883 154.050247 2738.889893 157.101227 4460.179199 159.117065 11518.039062 161.132584 16170.981445 163.112076 2761.581543 163.148621 5368.683105 171.117706 2844.545166 173.133255 5731.769043 175.148331 3011.856445 183.116638 3448.319336 185.13298 8521.542969 187.147934 6135.683594 189.128571 2664.217285 197.132935 3343.841553 199.112106 2445.144531 199.148392 13280.021484 201.164154 12406.71582 202.698654 2775.395264 203.179276 3431.984863 209.132599 6648.907227 211.148727 3495.922852 213.164169 10758.964844 215.179901 20812.847656 221.153992 2612.646484 221.652008 2296.703369 223.150177 2445.169434 225.164536 3069.349854 227.143768 16003.672852 227.179993 8960.107422 229.157745 2606.838135 236.093445 2711.152344 237.162704 3176.337646 239.179916 5143.923828 241.15979 3512.630371 243.174454 2446.128662 245.153961 15189.042969 253.195663 2902.107178 255.174942 4796.788574 261.186157 3871.785889 309.257874 46930.054688 319.242065 9961.057617 321.258728 3609.672363 337.252625 24584.925781 339.268982 8782.374023 355.263672 42641.34375 357.280579 11146.847656 508.306335 35390.496094 526.307556 3028.317139 697.645874 2638.886475 711.538208 4670.411621 864.582397 13589.635742 END IONS BEGIN IONS TITLE=CCMSLIB00013579274 PEPMASS=450.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] glycochenodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579274 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579274 SCANS=253 55.055119 40650.09375 61.783325 5059.958496 64.73098 5279.621094 64.734375 5441.927246 65.460846 5767.248535 67.055031 50355.476562 67.432922 25821.710938 69.070671 18539.796875 76.040016 279222.5625 79.054977 42096.621094 81.070526 123110.03125 83.049973 7812.740723 83.086304 23961.599609 85.065453 76738.890625 91.054611 29446.058594 93.070381 89574.296875 95.086037 101809.359375 95.945381 5138.793457 97.10186 8328.773438 105.070312 79253.578125 107.085876 120343.976562 109.101562 69163.90625 111.0811 6527.376465 112.07621 7985.100586 117.070274 9980.668945 119.085655 96869.453125 121.101479 84547.546875 123.080276 11411.027344 123.117081 19460.638672 125.096512 10466.722656 129.070389 6294.921875 131.085541 37105.457031 133.101288 101457.085938 135.116867 87817.070312 137.096588 10246.712891 138.092209 6227.217773 143.085724 20464.939453 145.101273 72491.609375 147.116791 108755.882812 149.09584 7774.361328 149.132568 76378.4375 151.112579 7808.100586 152.106598 5614.681641 155.085434 8799.166016 156.065735 11444.505859 157.101288 26698.773438 158.081207 111702.117188 159.116791 80748.960938 161.09642 7172.929199 161.132523 90266.828125 163.111847 41873.652344 163.148239 28989.267578 169.100311 9542.742188 171.117569 28332.498047 172.096695 12303.583008 173.132797 34497.035156 175.111908 28190.84375 175.148163 93591.164062 177.127335 58716.535156 177.164062 8953.165039 183.117188 18363.669922 184.097733 5013.702637 185.132263 40071.664062 187.147903 41949.851562 189.127136 30788.703125 189.164124 49539.105469 191.142746 16745.130859 197.132797 17346.494141 199.148163 37972.511719 201.163803 145009.65625 203.143524 14718.353516 203.179138 18490.001953 205.159088 6322.375 209.132797 8552.327148 211.147659 49470.738281 212.127869 11280.672852 213.163666 48465.65625 215.179672 95353.0625 217.157837 10269.005859 217.195038 6288.187988 225.163879 22168.396484 227.179367 24693.400391 229.158585 29294.654297 229.195602 24245.371094 231.173706 11454.887695 238.144714 26341.072266 239.178619 41426.246094 241.194901 20955.962891 243.174194 15928.171875 243.210526 15108.397461 251.179047 15127.425781 252.158966 19309.589844 253.194778 12177.207031 254.202515 36653.597656 255.211456 11766.680664 257.190704 18177.476562 264.158173 10026.787109 265.19574 15719.888672 278.172913 7720.429199 279.210052 8325.611328 283.206787 6869.713379 288.489655 5641.386719 292.190338 10591.8125 295.241699 10195.28418 295.444244 5893.147949 297.225098 6764.257324 297.258057 14051.22168 304.19101 10165.158203 306.2052 6806.155273 311.238098 6659.560547 321.257324 123353.375 332.222412 11706.701172 339.267975 175390.75 414.299866 894269.75 432.310516 896156.75 450.321167 188694.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013579275 PEPMASS=464.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 70.983; buddy atomic difference: 2C, 1H, 1N, 1S; spectral library match to CCMSLIB00005435583, taurohyodeoxycholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579275 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579275 SCANS=254 55.054672 12500.137695 57.034008 1757.616333 57.070248 2407.836914 65.038696 1492.082031 67.054512 27376.878906 68.016304 1374.006348 69.07019 17784.078125 71.049225 1729.634399 71.085785 2260.121582 74.237862 1323.529297 75.026382 9500.426758 77.022202 1486.111328 79.054314 20055.083984 80.079094 1358.671875 80.622231 1520.136353 81.070038 101391.695312 82.07328 6982.268555 83.049194 7501.37207 83.085648 35646.550781 85.064835 22068.595703 86.096382 2883.612793 87.044106 1831.51062 90.055008 40295.414062 91.053963 21706.845703 91.05809 1392.135864 92.052872 2229.861084 93.069939 59132.648438 94.073273 3128.489502 95.049294 2077.572754 95.085548 99911.070312 95.091682 3371.510254 95.746941 1432.245117 96.088928 9240.185547 97.064827 7534.61377 97.101212 14333.774414 99.080368 6546.303223 101.059776 1572.803833 104.107208 3177.57666 105.069923 58412.433594 106.073341 1993.091187 107.049576 1894.697876 107.085617 111336.148438 108.011497 12243.293945 108.088799 12497.266602 109.064919 7330.615723 109.101318 81070.15625 110.104675 7775.581543 111.080399 10034.442383 111.11657 2672.064941 111.169342 1486.121948 113.096466 1991.877808 115.038757 1540.917725 117.069786 8006.51123 119.085709 82433.492188 120.089066 9786.797852 121.065063 2973.735107 121.101311 104222.414062 122.104904 8634.022461 123.080482 13138.829102 123.116898 28363.078125 124.120392 2804.902344 125.096298 19300.441406 126.022141 584567.0 127.026215 15633.9375 128.017929 15455.586914 128.025925 1742.681641 129.07019 3027.731934 129.091049 2769.497314 131.085724 33131.363281 132.089279 2751.474365 132.10228 2349.885498 133.101379 97676.976562 134.104477 9755.75293 135.080688 7508.155762 135.117065 110073.015625 136.120407 9761.009766 137.096329 27134.552734 137.132629 3446.036621 138.099701 2344.061523 139.076691 1661.808716 139.112305 3761.470459 140.90152 1556.81665 141.091751 2064.404785 143.085953 12944.263672 145.101425 65711.34375 146.104782 8333.993164 147.081558 2107.643799 147.116974 117119.320312 148.120316 13036.378906 149.096344 23974.916016 149.132614 95178.429688 150.136078 12917.74707 151.075211 2050.000732 151.112 14613.648438 151.146729 1770.747437 153.127747 2377.696533 155.085175 3564.517334 157.101181 18734.273438 159.080612 1767.258057 159.103683 3097.594971 159.116821 80479.820312 160.120224 9463.251953 161.095963 8191.202637 161.132507 127382.445312 162.100311 1847.93042 162.135696 16920.650391 163.111649 41725.976562 163.148148 47951.554688 164.115036 2387.528076 164.151917 6033.338867 165.127716 8328.259766 169.100525 10451.458008 171.116714 16655.978516 172.096603 6347.290527 172.121994 2163.711182 173.096329 1554.200562 173.132843 41899.777344 175.11203 25667.568359 175.148361 112915.148438 176.115143 2714.437744 176.151459 14336.435547 177.127548 56393.074219 177.16452 10522.566406 178.131134 8986.708984 178.168625 2004.015259 180.032562 3520.899414 183.116806 12598.001953 184.073151 1949.09082 185.13269 43039.8125 186.136597 6506.92041 187.111359 3559.7771 187.148499 48941.421875 188.151642 6982.038086 189.127838 28014.410156 189.16391 88986.460938 190.131409 3654.876465 190.167801 13004.614258 191.143539 22635.109375 194.048935 2364.232422 195.11792 2043.515747 197.133316 15214.320312 199.148499 41239.710938 200.152649 2884.723633 201.164124 281794.78125 202.167389 44316.261719 203.143585 25936.916016 203.179916 34745.914062 204.147903 2943.669922 204.183456 7056.014648 205.159271 7484.79248 206.048935 2999.047363 208.064026 167819.09375 209.067307 15313.299805 209.132889 3740.749756 210.060822 1841.182983 211.148193 50487.441406 212.152176 9774.637695 213.163971 36230.050781 214.167587 7084.533203 215.14386 8278.618164 215.179489 220125.828125 216.182816 41495.890625 217.159119 18055.205078 217.195068 12943.289062 219.175247 2418.290527 222.079697 15924.166016 223.149445 2725.074951 225.163712 23265.34375 226.167557 6877.250488 227.145065 1905.789917 227.179367 27220.376953 228.183121 2241.134521 229.158951 40006.359375 229.194748 37172.792969 230.162338 8379.048828 230.199158 8573.913086 231.17485 20818.859375 234.079681 8297.21582 236.094879 7350.937988 237.165497 2372.053711 239.179825 21397.396484 240.182755 7153.338867 241.195847 15342.501953 242.197678 2376.907715 243.174667 19849.541016 243.210587 37959.242188 244.176712 2081.926025 244.214478 6768.168457 245.189713 7828.835938 247.171677 2216.398193 248.095474 9808.039062 250.110733 6276.093262 251.179626 3270.620117 252.18544 1996.476929 253.19516 12248.954102 254.199493 1980.375366 255.174225 2695.350586 255.209412 11863.446289 256.214874 2407.968994 257.189697 22498.539062 257.226288 3600.211914 258.194366 7725.728516 259.207092 2108.989258 260.094025 3361.01123 262.110687 23807.234375 263.113129 1776.935669 264.128387 1711.900513 265.194214 9068.958008 269.191101 5457.050293 269.22403 2157.82373 271.204956 12784.543945 274.111298 10019.413086 276.126953 15801.783203 279.210144 5961.580078 281.225891 6284.637695 283.205811 6668.052246 286.109406 2558.596436 287.200409 2041.339844 288.126221 32816.554688 289.130035 2467.206543 290.14209 3391.98999 295.242126 5968.600098 296.247406 1782.489014 297.222076 5006.773926 297.256653 13381.508789 298.25943 1923.215698 299.237793 3453.704834 300.12442 13113.603516 302.141083 26005.433594 303.144592 2751.606201 311.235901 2897.617188 311.272552 6156.898438 314.141449 16201.338867 315.147949 2530.239014 316.159058 12784.950195 317.161224 1938.304443 321.257233 99124.320312 322.260712 27924.423828 328.157318 14324.098633 330.172821 3702.192383 339.268341 155760.828125 340.271576 50471.054688 341.275269 6819.945801 342.173157 7263.552734 343.17572 3045.785156 354.175354 16694.300781 356.189697 7653.777832 357.188965 2375.61084 358.20575 2287.112793 367.299438 1915.961182 368.189514 7893.533203 370.204285 2423.408447 377.286957 2759.625732 382.2052 18027.423828 383.208282 1868.441162 393.27887 2759.669922 395.29422 22083.673828 411.284485 3031.976562 411.331177 5615.752441 413.305847 45299.074219 419.201111 2598.511963 427.708466 1620.795288 428.317474 42367.609375 429.31366 18126.207031 430.317261 1658.991577 431.317261 24840.310547 442.20871 2133.667725 447.296509 1815.19873 447.349609 25024.949219 448.351562 7081.322266 464.283539 297410.3125 465.286865 108807.640625 466.284851 21585.292969 END IONS BEGIN IONS TITLE=CCMSLIB00013579276 PEPMASS=464.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Monohydroxylated bile acid (delta mass 87.0331; sirius atomic difference: 3C, 5H, 1N, 2O; buddy atomic difference: 3C, 5H, 1N, 2O; spectral library match to CCMSLIB00005788120, Alanine conj. chenodeoxycholic acid putative) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579276 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579276 SCANS=255 50.004684 1019.424866 53.363144 1039.844116 55.055107 8094.414551 57.070522 2134.50293 59.368786 1257.703125 67.05452 14151.96875 69.070175 9698.697266 71.085999 1609.485718 75.026596 13469.958008 79.054344 11722.897461 81.069969 51737.851562 82.073761 5707.109375 83.049881 1774.961304 83.085548 13954.397461 85.028992 1224.456421 85.064987 10431.944336 86.097099 8313.070312 90.049881 6522.404297 90.054893 131598.265625 91.054329 4071.024414 91.059067 6179.888672 92.053185 2209.262939 93.069824 27712.177734 94.073753 2475.9375 95.085472 50565.363281 97.065239 4580.946777 97.102135 7123.62793 99.08094 3230.764404 104.10688 38525.46875 105.069885 23734.351562 106.074036 1581.534546 107.085526 56064.074219 108.012489 6045.821289 108.089745 5737.037598 109.06543 2460.470459 109.101212 39645.304688 110.105415 3283.584473 111.081604 6113.599121 113.097198 2610.8125 117.070435 3716.284912 119.085602 38815.761719 120.089684 2609.083496 121.066086 1625.771362 121.101212 55829.992188 122.105392 3198.996826 123.081802 6070.562012 123.116745 13519.121094 125.001442 1873.003906 125.096184 11480.893555 126.021996 208626.515625 126.092064 1508.992188 127.026947 3323.405518 128.017792 9583.544922 128.072174 1705.134399 129.091873 1890.588989 131.085709 18681.445312 133.101166 48057.789062 134.105698 2569.374756 135.082214 2488.904297 135.116898 57462.632812 136.121933 2935.200439 137.096085 11488.370117 137.134003 2756.677246 139.11261 1951.584351 143.07193 1829.82959 143.087326 6552.316895 145.101349 28125.267578 146.105362 1925.324829 147.082153 2002.796875 147.116837 54101.769531 148.061646 1421.093506 148.121521 4925.94043 149.0961 37337.757812 149.132568 48928.484375 150.101547 6278.747559 150.137924 6757.942871 151.113647 8615.415039 153.129318 1913.787354 155.086685 1725.96228 157.101105 9863.919922 158.106506 1787.967896 159.116745 42094.011719 160.122101 5894.821777 161.098114 6528.546387 161.132339 56384.5 162.13736 5508.674316 163.111572 20244.103516 163.148254 22046.078125 164.153259 1582.304199 165.091797 2151.025391 165.12851 2561.709229 167.107727 1695.150269 169.103577 9015.366211 171.116852 13100.00293 172.096771 19430.632812 172.121536 2105.550781 173.084152 1536.065186 173.098373 5621.533691 173.132568 21723.662109 174.093292 1737.666748 174.138535 2206.131836 175.098236 2642.126465 175.111847 15986.518555 175.148148 52917.375 176.15239 4354.850586 177.127457 23167.716797 177.1651 5291.135742 178.132721 1745.073242 180.103851 1598.894409 183.118423 3219.4646 184.073517 42106.960938 184.12236 1918.005859 184.935822 1518.147949 185.132492 20908.060547 186.115585 1642.366577 186.13765 1567.440186 187.112579 1473.349854 187.147964 24150.257812 188.153534 3360.175781 189.127731 15558.991211 189.163956 32875.082031 190.169098 5391.008789 191.146011 8263.441406 195.119812 1397.31189 197.132492 12288.109375 198.139648 1413.586304 199.151093 18461.191406 200.154465 3132.022949 201.16391 109162.0 202.167297 17131.140625 203.14325 16765.835938 203.179733 15253.708984 204.148697 1505.271729 204.184952 2279.309814 205.160736 2600.72876 208.063766 61007.320312 209.06958 6710.582031 209.134354 3091.985352 211.148407 32263.806641 212.131653 2866.059814 212.154617 6743.99707 213.131561 1564.829956 213.163635 21637.21875 214.170151 8039.810547 215.148376 7089.677734 215.179382 94044.21875 216.182419 19315.697266 217.143066 1900.165527 217.159088 10048.356445 217.198822 7417.829102 222.08194 5893.165039 224.130554 2125.759033 225.163498 25716.878906 226.148209 2911.894531 226.170822 6198.40918 227.179214 22306.361328 228.185181 3342.356934 229.158936 28154.175781 229.198318 16572.578125 230.165375 5927.580078 230.201721 2779.150879 231.173935 10014.84375 234.082169 1964.617798 236.097916 2703.286133 238.145813 1985.815918 239.179214 14682.923828 240.163498 1554.166138 240.185226 4658.751953 241.198288 8923.916016 242.201813 2259.607666 243.174423 15105.578125 243.21019 16071.774414 244.180084 2949.377441 244.216187 2549.025879 245.192963 5729.735352 251.181976 5656.068848 252.161804 1882.26416 253.164413 1744.434814 253.197556 2487.949219 255.212646 2075.810547 257.189484 13783.970703 258.196045 2486.495361 262.114105 8841.796875 265.198669 6293.960449 266.177155 2602.937012 267.211456 1790.112427 271.210022 5998.813477 274.114685 2955.88501 276.130646 5716.833008 280.194122 2464.322266 281.227997 2136.73999 287.202789 1828.120483 288.125488 10464.208008 292.194061 5623.510254 295.210907 1548.862305 295.244812 2506.307129 297.225159 6169.36377 297.262024 8944.003906 298.264313 2399.124756 300.12793 2287.423828 302.146576 8584.668945 314.145447 3123.047607 316.162537 6327.625488 318.211121 3163.083008 321.256897 69551.195312 322.260925 24537.960938 323.273438 2463.585449 328.16217 4410.015625 337.255585 4750.269531 338.259735 5722.577637 339.267944 108150.171875 340.27121 34918.207031 341.2836 6324.686523 354.177673 3250.189209 356.194153 3017.927002 367.299805 1695.912231 382.211517 6283.002441 393.286499 5563.283691 395.296173 12830.242188 411.2966 7215.601074 413.305847 19752.738281 428.260162 6007.60498 428.31601 155915.734375 429.319946 58347.566406 430.325226 7495.140625 431.321869 5613.825195 446.333679 7669.132324 447.345642 14103.28125 448.285919 2015.540771 448.355194 2981.806152 464.283539 100020.734375 465.28656 44186.960938 466.291473 16328.77832 END IONS BEGIN IONS TITLE=CCMSLIB00013579277 PEPMASS=476.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Thr-UDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579277 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579277 SCANS=256 75.153191 2270.999023 80.947983 4221.291992 81.070229 4521.408203 85.065033 5889.586426 89.059753 13532.294922 91.900826 2448.18457 92.428757 2435.171143 93.069916 5349.525391 95.085983 3337.506104 98.848999 2643.753418 102.055061 32569.046875 107.085587 5938.062988 109.10096 3495.322754 119.085205 4819.753418 120.065674 120245.09375 121.101219 3164.580811 133.085968 8630.814453 133.101624 3439.864502 135.116516 6262.312012 145.101303 2992.291504 147.117126 7841.403809 149.132401 5272.76123 159.116608 6146.454102 161.132935 7394.448242 173.132736 3264.545654 175.148453 5203.950684 177.112457 3878.389404 177.127213 4748.268555 187.149261 3022.808594 189.164154 4111.562012 194.93573 2832.259277 199.149261 3656.871826 201.163803 14015.148438 202.107422 11049.201172 211.146988 5392.95752 213.163773 5925.720703 215.179413 10589.231445 217.159439 3401.051025 220.93576 4032.845947 227.178146 4125.940918 239.17836 3406.861572 257.191223 4605.484375 265.196564 2786.404297 321.258148 30901.5 339.268066 33895.152344 440.317139 4595.243652 458.327057 77211.265625 459.282806 3620.066895 476.340973 3297.326416 END IONS BEGIN IONS TITLE=CCMSLIB00013579278 PEPMASS=593.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579278 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579278 SCANS=257 76.292503 3149.112061 81.070427 10992.825195 81.875908 2879.848633 82.016098 3002.230957 84.081032 237971.21875 85.065376 5222.375488 93.069916 4321.202637 97.152939 2881.976318 105.070221 4417.898438 107.085548 4285.39502 109.101173 3328.652344 119.086136 5937.393555 121.101608 4622.612793 125.096626 5999.666504 128.071213 7518.187012 129.102936 14514.84668 131.085815 4334.344238 133.101288 8297.580078 135.117493 12983.862305 135.818542 3647.153564 145.10173 4035.51123 147.117569 9819.130859 149.13327 7494.116699 155.081787 30184.814453 156.102783 13918.642578 159.117722 8634.294922 161.132858 23962.841797 162.299179 2940.063965 163.148132 3759.506348 173.092636 41902.910156 173.133224 4088.053955 175.148453 18159.195312 177.128036 5487.73877 185.133789 3504.724854 187.148178 8344.631836 191.14325 4095.377441 194.936295 5031.27832 201.124588 5061.883789 201.163925 19164.939453 211.149872 6569.218262 215.180389 13410.330078 219.134125 71406.351562 239.178894 4646.770996 252.896149 4421.375 255.134827 16104.46875 257.191711 5701.75293 262.923035 12053.666016 269.151581 5033.726074 301.176697 10528.415039 309.180634 4346.97998 321.257843 26032.689453 323.197662 4542.125977 335.197968 6246.645508 339.268799 28945.179688 404.418732 3691.60791 422.343292 16611.275391 440.35321 9104.237305 511.354034 104946.609375 529.365845 8481.286133 557.395874 177071.4375 575.406189 61149.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013579279 PEPMASS=483.357 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579279 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579279 SCANS=258 75.600212 1093.500366 79.055016 3899.73877 80.024269 2380.807617 81.071014 8089.886719 83.050072 2833.594727 83.086418 2303.498535 85.029755 7059.125977 85.065338 8555.341797 87.045242 7210.902832 89.06012 24959.361328 91.055229 2448.986572 93.071198 10020.515625 95.050392 5517.449707 95.085983 9542.938477 97.066162 6132.617676 97.102432 4398.313965 99.044342 10401.682617 99.081749 7837.605469 101.061005 6852.01709 103.040131 2680.682373 103.076561 4805.195801 105.070648 4014.132324 107.050072 1248.227783 107.085754 13227.890625 109.066132 7457.615234 109.102539 7046.533203 111.044785 2256.778809 111.081657 4903.208496 113.060753 2491.114746 115.076553 5725.311035 117.05558 1304.388306 117.091156 37006.769531 118.09536 1484.184204 119.087143 4990.687988 121.065903 2449.712158 121.102486 7270.193848 123.04174 39268.613281 123.073875 1890.658691 123.081963 8083.152344 124.04612 1539.827148 125.060745 2621.856689 125.09623 9927.016602 126.021957 19004.365234 126.100365 1344.160278 127.040207 2790.698486 127.07653 4279.973633 127.112427 1972.474121 128.018051 2937.366699 128.043213 1129.787109 131.0867 2759.853027 133.08606 15700.228516 133.102692 6607.176758 135.081726 5580.237305 135.118195 6734.658203 137.060867 2642.625 137.097244 2172.11084 139.076553 1345.066895 140.06926 2680.466797 141.054688 1332.639648 141.092422 4324.035645 141.128922 1562.108276 143.0867 1613.559448 143.108063 4841.298828 145.05011 2488.960205 145.102493 6349.565918 147.081863 1796.872803 147.10318 2194.408447 147.118423 8289.883789 149.098007 6197.752441 149.134338 5050.379395 151.076843 2317.840576 151.112564 4184.262695 153.09201 2111.015869 155.10791 2524.194336 157.088501 1110.19043 157.103226 2438.635742 157.123901 2241.335693 159.118271 4755.350098 161.097397 1883.149414 161.133575 3775.570801 163.076614 1661.754761 163.113251 5894.645996 163.148651 1344.303223 165.080139 1330.689941 165.092957 6976.88623 165.128815 2132.338623 167.070206 5940.072266 167.108566 5464.32373 171.117966 2478.638428 173.097809 1505.960205 173.134506 2884.772461 175.11377 2306.445801 175.134995 12240.487305 175.149338 4576.023438 177.09227 2501.613525 177.128662 2606.710205 179.108124 1709.942139 181.072128 1095.476196 181.087234 2814.234375 183.103668 4921.158691 183.118225 1594.372314 185.133881 2263.134033 187.113754 2464.660889 187.149841 1588.963135 189.114227 1353.568237 189.12886 2542.143066 189.166031 1715.001709 191.145218 1563.439453 193.123611 1587.334106 195.101898 1874.916992 195.441696 1205.146118 199.150558 1581.930664 201.164764 8893.260742 202.168839 2464.302979 203.109528 1663.026367 205.123856 2014.105835 207.102356 1625.778198 208.066849 6328.229004 209.068604 1486.677856 209.117371 3525.193359 211.150726 2251.195312 213.130112 1426.362915 215.181381 4940.963379 216.185898 1488.064697 223.13446 2227.950928 225.113419 1488.770142 227.128586 2123.496826 229.198059 1234.047852 233.177094 2184.71167 238.758606 1253.760742 247.136261 1673.477905 249.151413 1391.361572 251.124725 20063.574219 259.050476 6720.763672 265.143707 2843.129883 267.124268 5596.721191 283.177338 1602.597534 291.162994 2487.326904 293.13858 1738.21228 309.170471 1288.417725 321.261719 2193.351562 322.26355 2141.336426 339.273987 5663.552246 340.27597 2472.986328 384.598999 1288.246826 410.124573 1578.480225 439.231354 1613.430786 447.348114 9006.554688 448.358917 1412.546997 449.259186 1465.581543 464.281769 12779.317383 465.286194 21436.693359 466.285675 10990.84375 467.318024 1400.921265 483.25473 33391.644531 484.296906 13685.600586 484.802673 6698.279785 485.246796 6100.998535 END IONS BEGIN IONS TITLE=CCMSLIB00013579280 PEPMASS=490.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Pro-UDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579280 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579280 SCANS=259 79.054428 3743.841309 81.070038 25481.886719 82.945023 9599.579102 83.08551 3990.264404 85.064888 15545.719727 90.911713 3412.415527 90.976837 10806.810547 91.054443 6148.953125 93.070107 17246.164062 95.085739 19110.914062 105.069923 18988.220703 107.085594 23371.134766 109.101273 14457.766602 111.080406 5520.422363 114.055344 16251.740234 116.07074 1134163.625 119.085861 24132.431641 121.10112 18967.058594 123.11705 6426.838867 125.096237 5782.75 131.085693 8620.325195 131.480148 3361.900879 133.101349 27808.123047 135.116577 27549.478516 145.100876 15673.916016 147.117004 36994.726562 149.132965 30814.861328 152.107224 6290.817383 157.101593 7597.410645 158.964462 6970.138672 159.11734 25782.808594 161.13269 40663.03125 163.111725 15417.446289 163.148453 11581.060547 170.081345 8171.292969 171.117065 6421.206055 173.132996 17567.611328 175.112045 7459.496582 175.148376 49702.417969 177.127655 28897.15625 183.116058 4302.718262 185.132706 12146.168945 187.148605 18226.576172 189.127777 10185.458984 189.163879 18760.515625 191.14328 13099.836914 197.133179 6422.383789 198.112656 124709.265625 199.148346 15802.360352 200.952774 8095.314453 201.163864 70567.476562 203.143616 9928.355469 203.180115 11393.057617 205.158676 4462.133789 211.148666 13713.170898 212.127914 12325.578125 213.164612 17685.439453 215.144119 5429.73877 215.179779 64720.714844 217.159134 8146.288574 218.919922 7868.601562 224.128448 5209.427734 225.164291 14524.443359 226.144669 8668.0 226.950958 5701.686523 227.180649 11187.893555 229.159531 17802.369141 229.195374 15653.874023 231.1745 4056.951904 238.143539 8074.161133 239.179398 13708.033203 240.161057 4187.430176 241.195404 12440.358398 243.174637 11258.738281 243.211151 14691.845703 245.190369 4880.336426 252.159897 22319.169922 253.195679 5659.562988 254.175003 8874.69043 254.201721 3937.606445 257.190125 8542.884766 264.159332 5650.202637 266.176849 17571.224609 278.175507 25996.373047 279.210144 4107.044434 280.19046 11855.089844 290.17569 7327.969238 292.190735 41046.957031 294.205292 6004.883301 295.244019 5349.335449 297.224976 4091.624023 297.258179 12367.447266 304.191559 14872.043945 306.207092 21997.226562 311.273621 3536.499023 311.973206 4105.865723 318.206909 5979.566895 320.22287 9674.97168 321.258484 80190.234375 332.223022 13283.419922 334.240784 4608.074219 339.26886 83681.265625 344.222046 10760.269531 346.239441 10116.522461 358.236816 5309.585938 372.254486 8609.868164 408.326477 12705.961914 454.332062 1016601.5 472.34259 114554.398438 472.41037 5811.374023 474.557678 11300.804688 490.353241 299057.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013579281 PEPMASS=499.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 106.0198; buddy atomic difference: 2C, 6H, 2N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579281 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579281 SCANS=260 51.602688 647.867371 51.655994 559.860413 55.054798 1724.646851 57.070267 933.101257 59.049698 1200.843628 59.31377 607.704407 62.561459 710.005188 65.076691 667.807495 67.054703 3561.092529 67.522491 797.902039 68.866623 780.140381 69.070084 1595.23291 69.822655 707.302124 71.049431 728.052795 72.081032 1731.169067 76.518906 695.046997 79.054398 1353.397339 81.069855 8111.248535 83.085526 1914.145142 85.064873 6420.048828 89.128029 627.515442 89.921425 778.033386 90.055023 4188.527344 93.070023 5363.899902 94.24958 777.970581 95.085632 7962.476562 97.065025 1537.348877 97.101318 1902.747681 99.080544 782.027649 101.059776 719.197083 105.069923 1976.829468 107.085861 7737.351562 109.101189 5259.171387 110.104584 796.778198 111.080856 1904.412354 113.060234 784.914551 115.075516 1064.678101 117.927666 842.77002 119.085938 5049.310547 121.101288 8029.260254 123.080696 1960.154053 123.116974 1225.328857 125.096565 3347.674805 126.022079 48785.847656 127.144585 778.133118 128.018005 1148.113525 131.085785 1776.571045 133.101776 7019.701172 135.116791 8642.005859 137.060211 1001.319885 137.096741 1155.406738 139.111771 1264.269653 143.085571 2838.411621 145.101852 4300.437012 147.117157 9880.374023 149.095825 3704.536621 149.132919 6622.830078 150.136459 1909.752075 151.112228 1674.249512 156.089523 876.594421 157.100662 3154.448975 159.117523 7149.932129 161.132462 7898.12207 162.893829 769.778259 163.111954 4609.941895 163.148514 1728.466797 165.093094 820.948303 166.276459 960.571716 169.101196 1420.937012 171.117203 1155.970093 173.132935 3661.979248 175.11174 1852.737549 175.147949 6835.256836 177.128021 1689.754028 185.097198 1191.378906 185.134232 1091.666138 187.14798 2978.543945 189.112106 1162.386963 189.128143 1639.757568 189.163925 3182.0354 191.143661 1410.72937 199.148499 1821.348633 201.164429 13059.132812 202.167984 1176.186768 203.180359 1868.537109 207.228577 897.141418 208.064316 10338.40625 209.067215 1120.797363 209.133179 1136.551025 211.148514 4053.728271 213.163605 3337.213867 215.178925 10808.442383 216.182449 851.892944 217.195999 900.207458 218.633118 941.036743 225.164612 1743.42334 227.179398 1215.677612 229.158859 1220.638062 239.179367 1552.575684 241.195419 1734.327148 243.210114 1803.967285 257.190125 1003.895447 262.112854 930.278503 270.504211 959.07312 288.126984 1878.607422 293.210327 1126.124634 300.126099 2851.492676 302.143433 1270.569214 317.210724 1061.442749 321.256897 6244.07959 325.001007 851.002869 338.255768 1505.423706 339.266815 10156.141602 340.270996 1620.823486 354.173981 1056.50354 366.661896 996.632996 397.472595 1090.126709 432.281128 891.917603 453.258209 24704.890625 454.262177 8151.766113 463.273773 1371.170654 464.282715 40534.566406 465.284973 12984.749023 499.338196 964.463013 END IONS BEGIN IONS TITLE=CCMSLIB00013579282 PEPMASS=500.25 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 106.9497; buddy atomic difference: 7C, -7H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579282 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579282 SCANS=261 79.054443 6311.523926 81.070213 13694.44043 83.049538 6560.163086 83.0858 3208.105225 83.314499 1247.69519 85.06488 9215.225586 87.044128 1664.925415 87.511787 1420.275146 91.054535 1678.24939 93.070053 14558.485352 94.415443 1526.770996 95.049294 6682.776367 95.085625 10416.041016 97.028885 1593.979736 97.064987 5813.220703 97.10054 1784.411255 99.044395 3311.010986 99.080658 8841.678711 101.096321 5840.90332 105.070213 8846.78418 107.049232 1780.612671 107.085602 13740.995117 109.064888 10213.443359 109.101639 11759.634766 111.044235 3022.732666 111.080536 2732.456299 113.059593 3078.346924 114.128113 1846.796265 115.039482 2895.161133 115.075516 27773.109375 117.054695 2563.160156 117.091179 161100.375 119.049576 12946.519531 119.085732 14439.672852 119.516586 1462.779175 121.064888 3597.709961 121.101273 15856.24707 123.08062 5985.289062 123.117012 2251.569336 125.059975 6248.218262 125.096054 2659.560791 126.022202 82538.421875 127.075325 6194.09082 129.054916 2054.419189 129.091354 1683.384277 131.070435 2015.546265 131.085648 10134.87793 133.065277 1988.446045 133.086548 1716.703369 133.101257 16441.513672 135.080582 9340.334961 135.101486 2037.226196 135.116913 17935.904297 137.05954 5391.753418 137.096451 7021.927246 139.0755 2965.592285 141.054474 2661.1604 143.086258 3489.944824 145.064713 2024.508667 145.101685 11680.709961 147.080246 2900.945068 147.116943 18892.027344 149.059937 1861.402588 149.096146 6988.658691 149.132935 14908.618164 151.075974 6009.515625 151.112335 2190.953613 153.055145 1692.17041 153.090942 6214.835938 155.070236 3051.878174 155.084427 1556.187988 157.10141 7298.41748 157.122559 1473.304321 159.080597 5861.273438 159.116898 12304.013672 161.06044 2500.901611 161.096451 7067.98584 161.132843 23942.75 163.075806 3612.691162 163.111877 11206.860352 163.148254 6438.615723 165.091492 7410.349609 167.070343 3090.981934 167.106461 1884.822632 169.086456 5506.154297 169.100784 2191.069336 171.081787 1534.055542 171.102814 1595.047485 171.116913 5592.646484 173.096771 5685.029785 173.133133 7606.106445 175.076111 3600.914795 175.112274 6003.312012 175.13324 68381.304688 175.148712 18810.380859 177.054886 2442.268311 177.0914 3027.967041 177.128036 8216.21582 179.07106 2740.681152 179.10704 2701.02124 181.086304 5785.537109 181.101303 2740.667725 183.116669 3044.172119 185.133255 8641.71582 187.07518 2128.453613 187.11203 3053.777832 187.148941 3072.539795 189.0914 2836.86792 189.127365 6533.262207 189.149307 1457.759399 189.163818 13592.130859 189.801544 1609.032593 191.070602 7410.321777 191.107147 5905.00293 191.143677 2991.259277 192.138535 43814.4375 193.086014 2916.616699 195.065094 2142.404541 195.100876 2772.005371 195.117844 2460.922119 197.096313 5606.173828 197.133026 7781.319336 199.112106 5871.075684 199.148163 6147.038086 201.090668 3447.112061 201.127899 2508.687012 201.164108 43059.28125 203.106659 5520.235352 203.143631 5052.634277 203.180618 6208.148926 205.049805 1829.035278 205.123352 2714.997803 207.101593 3010.943604 208.064072 28785.652344 209.081314 2563.24585 209.133682 2342.981445 211.113113 3563.451904 211.148605 11662.264648 213.09111 2534.873779 213.128937 2690.647705 213.163956 2655.698486 215.107056 6783.123047 215.180054 28744.117188 217.086594 3477.695068 217.123932 1668.46936 217.158768 3100.597168 217.196075 1700.613525 219.066422 1736.335693 219.10199 2370.277832 219.138809 2385.893311 221.116928 3206.716064 222.079361 2241.686035 223.114182 2684.90918 225.092499 4245.324219 225.129318 2645.291748 225.164154 2916.426758 227.107574 8810.693359 227.143585 2282.269775 227.180557 2244.830811 228.629166 1511.65271 229.084793 2435.470703 229.122955 5989.812012 229.15947 6572.556152 229.194611 4390.891602 231.101578 5338.687012 231.138748 2406.821777 231.17514 2414.36377 233.11702 6283.833496 233.175003 25666.728516 235.095993 2347.764893 239.106857 2392.24585 239.180023 3105.347412 241.087051 1946.202637 241.12294 5941.868164 243.101883 7490.3125 243.139542 2159.319092 243.173965 2255.890381 243.212219 6608.881348 245.117325 2879.562012 247.133881 3484.660889 251.184509 6118.648926 253.085617 1591.509033 253.123215 8088.855469 253.159393 2326.587158 255.101578 2235.041504 255.139923 2045.196167 257.118286 6487.656738 257.153015 2741.189209 257.19101 3459.967773 259.133575 2564.734131 261.113678 2364.47583 261.148743 1940.886353 262.110596 1971.689453 267.1008 3338.833984 267.138794 6509.773438 269.118774 3320.186035 269.153229 1753.206055 271.098297 2402.890137 271.133209 3384.508545 273.112 3409.953613 273.149139 2367.99585 275.129883 3269.894043 276.126373 1773.753662 281.117065 7614.624512 281.153259 3371.537842 283.134918 3281.05542 285.081604 1645.519653 285.112244 7992.107422 285.14856 8623.113281 285.180725 2190.714355 287.127625 1878.988525 288.125946 8299.053711 289.107269 5078.068848 291.217224 5878.86084 295.093445 1707.037476 295.133209 8162.83252 297.148651 3465.259766 299.094269 3057.081055 299.128052 8544.165039 299.161377 4272.168457 300.126343 2222.030029 301.144318 6452.058105 302.14212 6235.501465 303.122864 3359.818359 303.157043 2245.883789 309.167908 111946.5 311.127991 2212.526123 313.108856 2694.77124 313.142578 11774.099609 313.175934 1967.701416 314.143463 2457.602051 315.122681 3285.019287 315.159302 3186.157227 316.157288 2873.093018 317.104706 2749.411621 317.138977 2906.127197 321.258972 21770.666016 323.126038 5874.591797 323.161865 2085.435791 327.123199 8281.761719 327.159271 9122.104492 327.194763 2347.854736 330.174866 2029.850098 331.118591 6251.710449 331.154266 6103.922852 335.14856 2290.225342 337.142334 6005.811035 339.268982 42871.21875 341.103027 2924.461426 341.13913 14376.864258 341.175568 4924.148926 342.172394 1731.69812 343.117065 2070.78418 345.133423 8511.286133 345.169983 3351.034424 349.127289 2197.901123 354.174408 6114.051758 355.117859 3260.780273 355.15451 15575.985352 356.191895 1840.116943 357.170105 2373.69873 359.112061 3427.305176 359.149658 6895.556641 359.185547 6926.664062 361.162964 2672.552734 363.144531 5774.075195 365.132751 1918.587769 368.189697 2655.498291 369.133331 7263.26123 369.171204 5835.847656 369.2099 3102.846436 370.20639 1894.432373 371.187408 2241.416992 373.127411 6916.896973 373.167297 11974.787109 375.180206 1818.923706 377.160675 5001.325195 382.20401 3123.915039 383.150055 6628.475098 387.139648 2912.469971 387.18399 11457.311523 391.133057 5141.694824 391.147308 3166.978027 391.179016 12734.873047 401.158417 8563.429688 401.202148 2312.864502 405.152771 8518.90625 405.198853 14445.904297 409.189697 2322.748291 415.17392 2593.328613 419.126282 2597.019287 419.170288 3058.391357 419.213776 2825.520264 423.160614 2836.707031 423.208588 2433.825195 429.188904 2181.221436 433.19223 19384.431641 437.221893 3082.03125 447.203003 2909.763184 447.34668 23900.984375 448.350891 7352.311035 451.154297 10406.408203 451.198395 12183.578125 464.283661 222868.125 465.162994 3524.643555 465.220093 14850.816406 483.223328 2649.282715 483.352783 12473.25 500.209076 3407.501953 END IONS BEGIN IONS TITLE=CCMSLIB00013579283 PEPMASS=500.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Spectral Match to Tauroursodeoxycholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579283 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579283 SCANS=262 51.308495 1210.619751 54.09853 1495.010132 55.054726 14473.658203 57.033989 53167.492188 57.0704 3545.515381 58.041843 9306.334961 59.049595 619083.0625 60.052914 7021.091797 60.081264 3041.179688 60.272877 1360.141235 65.024605 1444.787598 65.771568 1506.720825 67.054474 22478.457031 68.897911 1405.091553 69.033783 33092.074219 69.070183 17251.083984 70.037392 2770.339355 70.065262 1856.962891 71.049477 11791.364258 72.052505 1433.586548 72.080917 1740.478638 73.028671 45578.019531 73.064857 9111.348633 78.688629 1473.156494 79.054352 19367.410156 80.054504 21646.248047 81.033691 2630.643555 81.070038 43836.558594 82.017723 2189.307861 82.073441 2329.160889 83.049271 10798.978516 83.085609 12890.578125 85.028427 14227.348633 85.064919 28894.789062 86.096321 1729.546997 87.044167 33333.480469 89.059731 134748.328125 90.062958 2690.618896 91.05426 16284.886719 93.06987 38918.785156 95.049034 6581.127441 95.085518 51410.164062 96.088669 1882.141235 96.33255 1751.724976 97.065018 12417.063477 97.101196 3921.84082 99.080513 17805.578125 101.095764 12078.555664 102.067635 15052.8125 102.091362 2292.424805 103.038933 7514.464844 103.064659 7127.814453 105.069901 21398.0625 107.069984 2876.392334 107.085571 35136.960938 108.011414 3044.155762 109.064835 6946.072754 109.101173 29999.769531 110.104752 1996.790527 111.080544 11281.28125 111.116837 1671.262573 113.096375 2191.598145 113.716179 1897.69873 115.075378 28893.630859 117.070023 14741.803711 117.090988 280372.4375 118.07235 1701.764038 118.094009 3299.802002 119.085503 31823.523438 120.088821 1965.070312 121.064964 2485.203125 121.101105 31385.136719 122.387733 8095.724609 123.079758 1964.324707 123.117073 12166.989258 124.080841 9820.836914 125.059288 6533.986816 125.095947 8094.516602 126.021904 137064.078125 127.075249 2211.151611 128.390732 3491.695557 129.054764 3002.548096 129.091003 2297.767578 130.086578 1919.073975 131.060684 1693.094116 131.070038 3805.62085 131.08551 18015.46875 132.089233 2392.77124 133.085983 66379.9375 133.101013 35926.363281 134.089584 2121.773926 134.104446 2886.25415 135.080597 3266.759277 135.100952 2735.477783 135.116791 32988.96875 137.062927 8702.171875 137.095795 3522.524658 137.132401 2910.527832 139.051254 2485.525391 139.112183 2155.137695 141.09108 1923.193481 143.085556 4032.453125 143.106873 18447.390625 144.101639 3329.340088 144.593857 1575.522705 145.101395 24957.132812 145.735062 7918.611816 146.093826 3274.616943 147.116867 39485.492188 149.059631 3131.591064 149.09639 3548.766602 149.132324 26824.146484 151.111771 2009.717896 152.058868 1925.491577 153.090042 2161.447754 154.879425 2026.043945 155.085754 1889.455811 155.097473 2322.75415 157.101227 7127.350586 159.10408 3048.835693 159.116882 42571.042969 159.137054 2141.655762 160.120178 2605.193115 160.410263 1941.884277 161.095871 9636.333008 161.12059 2576.373535 161.132675 42998.890625 162.113022 3261.869385 162.136398 2010.937866 163.111679 14621.22168 163.147949 16526.371094 166.086884 1910.571533 169.100327 3368.900879 171.116669 7080.157715 173.08078 17613.224609 173.133118 15133.925781 174.072403 4096.837891 175.098007 2466.108643 175.111938 6414.969727 175.132889 98286.757812 175.148163 40609.453125 176.115982 1921.92749 176.151749 1893.679565 177.112076 23160.851562 177.127609 27488.630859 177.164047 3871.823975 178.129959 5436.174805 183.116959 4050.474854 183.138077 8711.301758 183.635895 1929.537598 185.132462 11782.197266 187.147751 15185.094727 188.103455 3179.097168 189.126907 3977.90918 189.163773 23428.673828 191.143066 6964.396484 196.085373 3436.561768 197.132889 2981.161377 199.147995 12641.458008 201.163712 74693.414062 203.143555 6245.331543 203.17952 10416.507812 205.121597 1943.239746 208.063843 50930.972656 211.147736 13089.28418 211.667221 3068.822998 213.163635 18091.150391 215.179703 49127.933594 217.159378 3284.677979 217.195236 3631.937012 219.175095 1835.738281 221.137924 2664.177002 222.08046 3284.130859 225.164139 8874.061523 227.180496 12117.810547 229.158127 8327.730469 229.195236 9730.368164 231.174713 3197.253662 232.128738 2948.750244 233.17485 30263.925781 234.079102 2794.515869 239.180054 7366.967773 241.194931 7274.025391 243.174286 2968.464111 243.21077 8129.477539 251.182816 8399.931641 253.19545 31306.005859 255.210236 6927.377441 257.188904 6797.555664 262.110931 3052.816406 272.172974 2204.632568 274.111694 2378.834717 276.125763 3522.912598 281.225555 2483.700928 283.172699 3491.7771 288.126282 14473.426758 290.14209 2943.806641 295.239838 2939.544189 297.258453 3763.318359 300.125214 1803.3573 301.179047 3827.290039 302.141083 7102.418945 314.140564 3553.936035 319.150085 3818.7854 319.187317 5646.572754 321.257507 35162.5625 322.260254 3305.432617 328.156769 3567.0979 339.268616 51272.230469 340.27121 2213.25293 349.290222 4002.937012 354.172089 2608.345703 356.191437 2264.272461 367.300354 8791.53125 368.189636 2396.208496 379.167847 3489.87085 379.209106 7252.020996 380.174896 3600.546143 382.203766 8566.916016 385.31189 3820.095703 393.281769 2188.10376 411.288422 12299.904297 428.287567 2123.643066 429.300049 89368.359375 430.303192 10040.927734 439.19162 11292.736328 439.237976 6337.642578 440.196686 10217.256836 447.309662 23068.332031 447.353119 13640.249023 448.353088 3839.28125 459.308289 126811.445312 460.308075 12807.443359 464.282898 204950.84375 465.285126 20896.59375 483.352692 9018.763672 499.261475 21668.769531 500.216064 12224.685547 500.268066 9200.212891 500.364899 2029.039429 501.207458 2246.008789 END IONS BEGIN IONS TITLE=CCMSLIB00013579284 PEPMASS=500.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579284 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579284 SCANS=263 75.044189 1521.898804 79.054459 5954.551758 81.070122 21051.445312 83.049301 2530.087646 83.085632 1711.991821 85.064949 7869.902344 87.044365 1700.963257 88.021774 1655.702881 91.054413 3089.44165 93.070221 14048.489258 95.04953 3343.458984 95.085587 18027.078125 97.064964 6720.522949 99.044296 2802.554199 99.080521 7583.96875 101.059654 1846.466187 101.096321 8821.433594 105.070236 11587.311523 107.085876 19937.427734 108.011505 2655.262939 109.065224 1775.744019 109.101242 14359.919922 111.044174 1813.384155 111.081093 2324.733643 114.128044 2499.761475 115.075539 31403.488281 117.091141 207379.59375 119.049286 9878.332031 119.08567 17723.882812 121.064957 2393.934814 121.101173 18837.1875 123.080338 2613.273438 123.117065 6191.362793 125.096176 3021.951172 126.022133 124932.203125 127.075905 1837.908691 129.054199 1914.180298 129.09082 3449.610107 131.086075 7305.191406 133.065063 1932.479126 133.101288 20644.818359 135.080963 2039.438354 135.116776 20146.5625 137.059937 1683.645264 137.096573 5310.733398 139.076294 1704.994141 141.091141 1537.011108 143.085785 2451.834961 145.101379 13158.167969 147.080933 1523.202881 147.117004 23658.638672 149.059799 1590.655151 149.096649 6607.071777 149.132767 22194.386719 151.112793 5269.311035 153.090805 1609.908447 155.106461 2251.343994 157.10141 6662.016602 157.122131 2491.394775 159.081345 1494.734009 159.117279 16828.943359 159.138306 1656.94043 161.096497 2675.419189 161.132996 27916.962891 163.112259 14772.682617 163.148132 7212.237305 165.091415 2286.990234 169.086548 1848.799072 169.101578 6023.571289 171.117325 7105.839355 173.096725 1454.65625 173.119217 2026.381104 173.132614 10985.75 175.076706 2404.477539 175.112244 5468.65625 175.133301 87203.320312 175.148575 30632.556641 177.128067 14634.044922 177.163727 1405.923584 179.071899 1732.925659 181.086411 1629.325562 183.117004 1876.786865 185.132812 11458.195312 187.112198 3208.196045 187.148605 9182.861328 189.128204 6676.274414 189.164383 17560.509766 189.727066 1693.277832 191.107422 3321.052979 191.143173 3430.981934 192.138519 27326.767578 193.143768 1690.660278 197.13356 5273.249023 197.772675 1423.375488 199.112228 2009.999512 199.148819 9912.366211 201.127136 2562.325439 201.164017 65078.964844 201.182465 2951.897461 203.106781 2477.615967 203.143829 5716.357422 203.180191 7052.594727 205.122589 2584.403564 205.459427 1586.816772 205.49791 1461.633057 208.064117 46893.136719 209.133179 1552.993896 211.148132 13293.744141 213.130783 1611.275024 213.165039 10291.139648 215.145294 2531.060059 215.179688 41890.996094 217.086227 1913.390991 217.159866 7979.116211 217.195877 3291.451416 222.079941 2383.563721 223.096191 2313.591797 225.164703 8074.706055 227.144867 1542.130981 227.179794 3290.164062 229.159622 8156.148438 229.19577 7039.970215 231.102203 1663.322388 231.174515 2178.412354 233.175064 27551.521484 239.144241 2389.86084 239.179993 6728.14209 241.195236 2292.740234 243.174744 5167.118164 243.210312 10410.595703 245.117157 1835.315186 251.184586 7742.043945 252.163925 1347.960693 253.122665 1890.12085 253.195389 2332.349854 254.203079 2178.42334 257.190735 8860.174805 259.07193 1476.834717 259.135284 1780.652466 260.095795 2038.036743 262.110931 5284.720215 274.110992 3228.090332 276.12677 3415.684814 281.119568 1774.558105 281.151672 2194.783936 288.126373 12940.754883 291.21698 6598.585938 297.257111 3151.730469 299.130432 1474.638428 299.164917 1466.344238 300.128174 3290.195801 302.142212 11177.703125 309.167206 37889.800781 309.226227 2470.111816 313.179871 1548.291382 314.142273 8392.075195 316.158783 6479.672852 317.176544 1451.013184 321.258118 37356.820312 327.161255 1951.306519 328.158661 3383.699463 331.153076 2520.746094 339.269135 67607.09375 342.174927 5791.48291 354.174194 7613.807129 359.149689 2053.307861 368.18985 6029.90625 382.206268 7434.655273 405.194763 2107.607422 415.176422 1809.560181 433.187164 3221.859131 447.193604 2304.265137 447.347412 22229.304688 448.352173 7207.09082 451.201324 2492.708252 459.801697 1742.716797 464.28363 288616.34375 483.219727 2456.087158 483.353882 9551.839844 500.19455 6017.173828 END IONS BEGIN IONS TITLE=CCMSLIB00013579285 PEPMASS=510.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 117.0211; sirius atomic difference: 7C, 3H, 1N, 1O; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579285 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579285 SCANS=264 51.098999 2704.876221 51.300526 2070.764648 55.054794 12275.206055 57.070557 3354.407227 67.054558 22130.521484 69.07019 17397.197266 74.096817 2760.869629 79.054337 20187.417969 81.070023 70200.414062 83.085632 25212.800781 85.064796 15775.232422 91.054176 12950.540039 93.069939 62652.9375 95.08551 86725.179688 97.064781 5233.381348 97.101219 18554.769531 99.080757 3459.781982 105.063347 4658.192383 105.069878 52396.808594 107.085495 120743.1875 109.101181 87809.78125 111.080383 7652.538086 111.116821 4540.304199 117.069527 7795.506836 119.077774 2231.028076 119.085495 72851.773438 121.101089 114451.742188 122.774139 2808.220947 125.096001 13537.985352 131.08519 24238.853516 133.101196 100463.101562 135.080383 5443.606445 135.116745 130035.835938 136.039291 88872.835938 136.242752 2709.354248 137.095978 11812.018555 137.132004 4538.297363 143.085419 7527.018066 145.101212 60402.007812 147.116776 125588.078125 149.096451 18000.322266 149.120483 6045.907715 149.132446 116964.242188 151.111511 7330.662598 152.034607 16279.682617 153.126404 3592.986816 154.049927 99481.164062 155.085052 7650.694824 157.100754 14951.428711 159.116882 78954.070312 161.132492 92694.507812 163.111694 42345.632812 163.148132 44685.480469 169.100937 12666.183594 171.116547 18054.585938 173.132172 47617.5625 174.05397 4290.098633 175.112396 18905.949219 175.148087 76028.164062 177.127457 67876.070312 177.163879 10430.34082 180.028854 14117.389648 183.11673 12044.767578 185.132538 34981.070312 187.111145 7150.689453 187.147964 59451.78125 189.127213 27749.601562 189.16362 49478.398438 191.142853 28923.580078 192.065231 19996.244141 197.132401 14954.573242 199.147705 47371.351562 201.163651 161471.34375 203.14325 32119.050781 203.179321 27453.992188 205.159393 15171.436523 208.06105 19476.626953 209.131531 2983.039062 211.14801 63211.003906 213.163605 45286.257812 215.144821 8049.020996 215.179489 157033.21875 217.159027 21467.726562 217.195129 15089.277344 218.059937 5009.005859 218.081146 93677.929688 219.174133 3656.855225 220.097794 4212.649902 222.076904 3396.497314 223.147842 3652.367432 225.163696 47456.921875 227.179214 33976.484375 229.158936 58165.105469 229.194748 54260.5625 231.17453 27122.431641 232.096603 12161.849609 236.091812 244681.375 239.179932 24556.638672 241.195679 25281.228516 243.174286 49418.796875 243.210693 54249.40625 245.189621 14688.363281 246.112503 4528.982422 250.106934 40053.613281 251.179535 8456.848633 255.209946 4952.924805 257.18988 15562.083984 258.112061 3240.737793 262.106628 16121.211914 264.122711 16763.414062 265.194977 11980.623047 272.12854 4771.182617 276.122253 20523.560547 278.139465 9085.060547 279.210907 6709.490234 283.205902 6403.258301 288.123291 4159.748535 290.138916 25472.185547 292.155701 3730.136719 295.24176 33543.558594 297.221497 12623.37207 297.257812 24947.863281 302.13913 9807.319336 304.15451 13847.536133 311.237305 6878.073242 311.273926 8272.098633 316.154694 14245.858398 321.257782 188326.15625 328.153931 9754.088867 330.169891 28575.660156 337.252319 3211.710205 339.268219 281249.28125 342.17041 9759.160156 344.185547 16993.164062 356.186646 14660.996094 357.277893 4345.669922 358.201263 11480.539062 370.202148 6524.733887 372.215363 5273.733398 382.20224 15836.235352 384.216858 14518.401367 396.216553 17239.722656 398.231812 7842.345703 410.232452 6678.117676 436.244415 4641.12793 474.298462 9940.441406 492.310883 528990.4375 510.319061 33987.019531 524.142517 3768.612061 525.105835 4102.418457 END IONS BEGIN IONS TITLE=CCMSLIB00013579286 PEPMASS=512.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Candidate Dihydroxylated bile acid (delta mass 119.0034; buddy atomic difference: 7C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579286 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579286 SCANS=265 51.185562 1099.117065 53.899933 1222.392334 54.139458 1495.630615 55.018471 1915.755737 55.054642 3762.111572 56.049931 4008.281494 56.744881 1184.974121 58.06559 2537.92749 60.044903 1496.107422 61.857895 1744.445557 62.81757 1360.650513 63.981987 1240.361084 67.054573 6820.564941 67.160286 1178.082153 69.070198 4549.760742 70.06546 2869.620361 71.049515 2158.293945 71.085846 2306.351807 72.0812 1751.141235 79.054504 5110.61084 81.033676 2452.459961 81.070007 13101.020508 83.049637 1780.848633 83.085686 4239.488281 84.044525 2123.960205 84.080933 4192.875488 85.064934 3375.314941 86.096573 13574.897461 87.043846 1744.72229 88.03936 1941.365479 88.111984 3160.675781 91.054199 7543.416016 93.070129 7366.013672 95.049065 3121.605469 95.085625 10201.107422 97.064484 2109.838623 99.044319 1850.44458 99.080353 1896.461792 100.075691 6358.561035 101.059631 4964.523926 104.106979 10448.597656 105.069809 21160.904297 107.049042 3224.679932 107.085503 9236.333984 109.064926 4156.014648 109.101326 4435.411133 110.782555 1323.669067 114.127502 2292.978027 117.069817 2264.149902 118.086212 3491.413086 119.08532 7187.538086 120.080658 3326.572266 121.064697 5630.960938 121.101082 8732.09375 122.096642 1889.819214 123.1166 3042.672119 124.039673 2906.279053 125.059601 1713.390503 128.106674 2800.661377 130.122406 3889.120117 130.693024 1619.377563 131.08577 6019.556641 132.101929 4795.07959 133.101044 8387.170898 135.079971 1784.390015 135.116699 11330.488281 137.059967 2198.019775 137.095322 1974.070801 138.022034 26244.457031 139.112198 1891.708008 142.123825 1610.922119 143.08551 2079.768799 144.101807 3038.271484 145.101135 7440.737305 147.080246 3093.501709 147.116837 10698.092773 148.060913 1734.662842 149.059891 3417.825928 149.095871 3548.911865 149.132568 7929.037598 151.111649 5469.331055 155.084625 1717.904907 156.032501 122497.921875 157.101593 2449.564697 158.117645 1999.672119 159.11676 4735.27002 161.096283 2015.246338 161.132187 10175.19043 163.111908 4111.628418 163.148193 2620.287598 169.101242 2926.419678 171.022156 2001.11377 171.11702 4185.816895 173.095779 2029.108276 173.132263 4034.729248 174.112869 3107.197266 175.111771 3750.428955 175.148087 8100.120117 177.127686 5327.820312 183.116135 3520.541748 184.073364 6032.20752 185.096939 2080.671143 185.132568 3119.717529 187.148056 3984.22876 189.127411 2753.605713 189.164108 4694.962402 191.1427 1828.470947 192.032562 3160.809082 197.132172 2294.221436 199.147629 3217.63623 200.200912 12379.087891 201.163467 17244.853516 203.143066 3464.263916 203.179886 2269.881104 211.148468 4684.027832 213.163589 2533.429932 215.17955 10913.929688 217.158829 2148.6521 225.162643 3007.556885 227.179474 2327.010254 229.158142 4651.483398 229.195969 2799.210205 238.074493 9431.011719 239.178741 2660.973145 243.174667 2849.778809 243.211746 2335.593018 253.194244 1873.086548 257.189667 3190.532959 267.384613 1717.856445 272.222382 2941.629883 297.256592 2029.069946 306.135284 1621.761475 318.134216 1813.934937 321.257141 12358.15918 332.151764 2264.215332 339.267975 25465.738281 344.151733 1977.562988 358.167358 2338.952881 384.18573 1925.620361 412.21579 2160.068604 476.279968 4031.697754 494.292755 41270.945312 511.234283 1714.79126 512.309998 5308.95752 END IONS BEGIN IONS TITLE=CCMSLIB00013579287 PEPMASS=657.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579287 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579287 SCANS=266 50.81369 1326.179077 55.054733 7840.367676 57.033974 9785.93457 57.070408 21338.492188 58.945255 1322.187622 59.049641 33169.199219 67.054573 12811.024414 69.070282 17534.861328 71.085815 18338.835938 79.054512 3229.280518 81.070114 53965.507812 83.049461 2872.687744 83.085655 28583.207031 85.064804 3593.955811 85.101448 15215.983398 87.044212 6766.495117 90.938812 1498.432983 91.054382 3327.879639 91.157921 1529.843628 93.069984 26775.117188 95.085564 51392.386719 97.064812 10657.220703 97.101349 14439.348633 99.043991 7560.755371 99.080299 3037.453125 101.059563 8382.941406 105.069901 14035.697266 107.085609 33843.570312 109.101311 48566.390625 111.080505 9117.582031 111.116714 8424.441406 115.075333 9487.820312 117.090889 8796.241211 119.085579 23371.396484 121.101189 44771.734375 123.08007 3414.327881 123.116653 20923.455078 125.096352 8001.037109 127.075554 2119.607178 129.09111 3456.204346 131.085556 3306.564697 133.101288 28686.189453 135.080139 3514.203369 135.116852 65325.453125 137.096573 2765.718262 137.132462 3995.659668 139.111435 7765.649414 141.091003 3246.600342 143.106522 3391.003906 145.101074 10658.368164 147.116867 38269.148438 149.095322 5447.685059 149.132553 51394.996094 149.144623 2264.747559 151.111206 3867.05127 153.090607 7957.424805 153.127274 10883.070312 157.122498 6073.854004 159.116898 12354.582031 160.119904 1752.762329 161.132614 39997.160156 163.111801 8168.527344 163.148087 37973.101562 167.106918 10720.864258 167.143341 7260.694336 169.101959 2178.907715 171.116669 2197.387451 171.138336 3769.959717 173.132599 8889.620117 175.112091 3664.235107 175.133667 3593.215576 175.148117 31230.681641 177.127609 8554.205078 177.163376 16374.754883 181.122452 19582.283203 181.158829 2772.755127 183.116928 2376.727539 185.132919 2345.247803 185.153915 2075.44458 187.148132 13323.024414 189.127838 2635.928467 189.163773 21497.330078 191.179306 3805.673828 193.122559 12116.626953 195.137833 25656.476562 195.175156 1921.010254 197.13208 1934.879272 199.168259 3442.378418 200.129868 1614.738281 201.163544 31744.753906 203.142746 3472.604736 203.179367 14548.511719 205.195755 2671.09375 207.138763 13475.106445 209.153885 7563.155273 211.148315 12137.489258 213.185471 3941.349121 215.179825 50309.03125 217.195068 10118.212891 221.154068 28181.546875 223.168701 2935.070801 225.163986 7116.912109 227.20137 3480.813477 229.136551 1751.408569 229.158752 9484.300781 229.195221 19446.646484 233.15303 2735.301514 235.169022 15681.65918 241.193939 2995.642578 243.173965 6140.917969 243.21106 21458.486328 247.086288 1812.013306 247.169189 38040.054688 247.242172 27554.673828 249.185181 9086.917969 257.18985 2816.984863 257.226318 3455.537354 261.184845 33030.78125 263.200134 6784.910156 265.252197 41126.871094 275.200958 28384.240234 283.262695 44293.859375 297.255554 3303.259521 301.215576 5928.844238 321.257782 24094.416016 332.048981 1714.543579 339.267395 31116.326172 357.279205 423150.5 358.282501 37166.566406 447.346985 12016.555664 448.351715 2992.33374 471.342072 2159.358643 657.506042 3153.908691 END IONS BEGIN IONS TITLE=CCMSLIB00013579288 PEPMASS=579.41 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579288 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579288 SCANS=267 81.070145 25353.773438 81.232521 3632.867676 85.06488 4378.078613 88.962486 2891.848389 93.069954 11907.264648 95.085579 12861.361328 105.070015 10363.914062 107.085587 16219.912109 109.10128 10083.858398 113.071121 21311.046875 114.055077 11862.431641 115.0868 34202.03125 119.085396 9745.894531 121.101204 9869.15625 123.116966 3835.282959 125.096413 8654.014648 131.085358 4865.212891 133.101578 19489.693359 135.116974 24706.728516 141.065994 66203.359375 142.086533 25366.738281 145.101517 9603.510742 147.117111 24332.431641 149.132217 22068.662109 152.106628 3960.368896 157.101166 5253.583496 159.076706 80892.359375 159.116348 16801.398438 161.13269 39965.375 163.111359 6619.314941 163.148544 8215.418945 163.252823 3862.905762 173.132889 13295.395508 175.112167 5007.671387 175.148285 39040.875 177.127426 15979.008789 183.116837 4379.404297 185.132355 14986.62793 187.108032 68375.257812 187.147888 13176.405273 188.09137 6006.90918 189.12738 5990.083008 189.163818 14384.90332 191.143936 6702.140137 197.131714 5520.927734 199.14798 10463.671875 201.164062 39058.902344 203.143417 6264.336914 203.179688 7171.138184 204.063644 16078.545898 205.066818 8182.125977 205.118561 72046.484375 211.148163 10369.737305 213.164795 6751.947754 215.179672 30030.546875 217.159485 5531.617676 225.163635 8970.412109 227.180115 8213.228516 229.158295 8423.203125 229.195694 6204.625977 231.175018 3991.204834 239.180084 10809.084961 241.118149 37934.210938 241.194763 10859.344727 257.190247 6968.533203 287.160797 16771.835938 295.166382 4618.560059 297.257507 5144.431152 321.182373 6145.953613 321.258972 40637.339844 333.182068 4458.574707 335.197632 11572.693359 336.164276 3376.799316 339.268158 59416.6875 347.196716 6816.65918 349.21347 6874.643555 361.213684 6284.796387 381.237152 4670.941406 395.254761 4722.41748 408.325043 15296.52832 417.277252 5660.604004 497.337982 243669.796875 515.347229 11923.738281 543.3797 234586.890625 561.391296 68808.148438 579.34845 256188.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013579289 PEPMASS=506.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Gln-UDCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579289 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579289 SCANS=268 55.054733 3979.878662 57.034046 989.811279 57.057285 911.135986 57.070389 1681.23877 58.484379 709.095886 58.590027 704.537292 59.049656 4701.128906 61.806393 710.565186 67.054688 6330.299316 69.07032 5667.119629 71.049545 1450.397217 71.085922 1503.750732 72.081184 898.59314 75.026588 7187.158203 79.054443 4243.872559 80.968719 733.328857 81.070091 21380.568359 83.049316 1901.808716 83.085701 9024.088867 85.028564 1436.756714 85.064957 4568.808594 86.096573 34932.070312 86.408867 808.788208 87.044327 1107.919434 87.09993 4128.45752 89.059746 1998.670288 89.475578 918.145081 91.054337 3661.930908 92.052933 1337.737549 93.070038 14868.374023 95.085648 30297.568359 96.088997 1249.660645 97.06501 3873.968018 97.10128 6395.518555 98.104584 893.577148 99.043983 1312.981445 99.080597 5119.560547 99.796021 821.663391 105.070137 11279.237305 107.049446 1057.787598 107.085754 21752.703125 108.089149 1038.691528 109.06514 1673.134888 109.101456 17617.384766 110.104774 1115.45166 111.080803 2093.500488 111.117134 1210.130859 113.060043 1332.439453 113.096397 1371.543579 117.070053 1732.718018 119.08593 13354.795898 120.089287 1742.59021 121.064995 1152.195435 121.10157 23668.933594 122.10508 1498.666748 123.044174 959.985168 123.080681 4728.713867 123.117073 7550.211914 124.08387 768.346924 124.120483 854.953308 125.096489 7059.608887 126.022377 34125.007812 126.026901 1620.701416 127.075752 1043.036133 127.112175 1383.833252 131.086029 7251.723145 132.102386 41613.164062 133.032211 1196.240479 133.086304 1410.428833 133.101593 16102.129883 133.105835 2128.973877 134.081757 1014.991699 135.080933 2093.666016 135.11731 24147.166016 137.060318 1739.778931 137.09668 1638.77063 137.132706 3807.921875 139.112259 1849.287354 145.101685 11986.620117 146.104889 1139.99231 147.117203 23165.064453 148.004578 1281.212036 148.120712 2117.030518 149.096436 6585.789062 149.132751 15442.050781 150.136169 1863.870728 151.075348 999.749756 151.112045 3396.216553 151.1483 1102.094604 153.091232 917.706482 153.127716 2118.965332 155.106918 1818.230591 157.101395 1926.169067 159.102051 1041.443848 159.117081 14818.803711 160.120102 1354.073486 161.096268 1531.157104 161.132538 25506.132812 162.135681 3203.229004 163.11174 7260.758301 163.1483 9720.533203 165.091278 7862.758301 165.127899 1287.106812 167.106918 1723.173706 169.10144 1204.001343 171.117523 1396.797119 172.635376 898.620422 173.096603 995.960571 173.133179 11314.5 174.136475 1774.654541 175.112015 1379.837646 175.14856 18110.169922 176.151672 1145.984009 177.127747 6124.034668 177.164124 3697.960693 179.070633 1419.938477 179.143356 3855.506836 183.117142 2922.175537 185.133087 5066.126465 186.136444 920.433411 187.112076 4017.185059 187.148773 7977.035156 188.152252 1330.576538 189.091766 932.174377 189.128204 1540.296143 189.164291 13160.814453 190.168015 1240.380981 191.143723 3770.871826 191.179901 3513.759277 193.15947 1239.572998 195.117477 1097.978394 197.133316 1428.986572 199.149231 6760.763672 201.128036 1031.941284 201.164474 27199.480469 202.167999 5773.276367 203.106781 1039.521729 203.143646 3502.561768 203.179916 4918.791992 205.12355 1316.765015 205.159302 3409.226807 208.043701 900.383972 208.064438 1235.111084 211.148972 5775.223145 213.164185 8028.299805 214.144302 1543.397095 215.144241 1302.412231 215.179688 17080.935547 216.183029 4988.834961 217.159485 1897.52002 217.194702 1391.345947 219.101639 1317.908813 219.174454 1793.484375 220.079407 1203.919556 222.0802 1998.696411 223.149094 998.488342 225.16391 3709.5354 227.179733 4300.140137 229.158966 3864.123535 229.195557 5244.489746 230.109436 1057.121704 231.174164 1319.106812 239.179962 4006.458008 241.15889 889.536438 241.195084 3596.636963 243.173309 1321.005615 243.210938 5191.395508 248.095306 1597.006226 250.110641 7616.769531 251.180038 1692.068604 253.195129 6698.873047 254.199768 1009.243958 255.210999 3464.597168 256.213074 1117.220093 257.190216 5572.599121 257.226501 3725.072998 258.194031 1014.174866 259.205719 1067.816528 264.126312 1050.179565 268.191711 1264.859375 271.205627 1471.474121 275.201721 1519.631836 279.211121 1069.498535 285.220642 1025.625732 289.179901 847.634521 294.317596 874.380432 297.185211 1130.468262 299.200745 1835.068848 299.23642 939.382996 301.870239 970.869995 308.222321 1258.097534 313.178314 940.656494 315.19635 4341.787109 316.199005 983.495728 321.25824 7595.194824 322.261444 3751.899414 330.174225 1850.66394 333.205811 1680.954712 339.268494 10219.861328 340.2724 4953.313965 342.174133 1077.071289 344.189026 1913.526733 355.263733 5707.527344 356.18924 4630.025879 357.278259 973.125793 363.306061 1199.781494 370.20459 1293.664185 373.273956 3832.907227 381.316437 8487.154297 382.31897 3302.348633 384.220703 1263.309937 424.251587 981.589111 425.340149 947.096008 435.289429 1165.119873 437.305573 827.662659 447.346741 1701.063965 459.894684 885.32074 470.363007 21022.193359 471.368683 6297.541504 506.332001 25429.253906 507.259308 1545.30481 507.29364 4491.743164 507.33432 12175.275391 508.300446 976.204041 508.336548 1107.618286 END IONS BEGIN IONS TITLE=CCMSLIB00013579290 PEPMASS=521.394 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579290 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579290 SCANS=269 53.673786 1296.686401 55.557705 1225.277222 55.901295 1347.865723 59.236645 1237.304932 59.567539 1123.929077 62.987022 1290.790039 66.140144 1396.290039 67.054504 9247.25293 69.069946 2204.411621 71.312157 1325.280396 73.028732 3262.710205 77.436455 1153.501953 78.493263 1363.513062 79.054138 2100.53125 81.069824 9105.905273 83.048813 1389.077759 83.085495 2167.260498 84.044151 2923.452881 84.080811 108466.625 85.037781 1254.29834 85.064682 10122.570312 85.0839 1975.389526 86.09655 2626.275146 87.043945 8263.166016 89.059631 35450.867188 91.054123 3028.788818 93.069832 7763.479492 95.085396 8633.258789 99.043701 3097.349365 101.107285 2176.017822 102.055023 2600.519287 105.069679 8518.083984 107.085472 11714.269531 109.100891 6672.493164 112.61982 1530.277588 117.069817 1960.841064 119.085678 6280.983398 121.075638 1585.351318 121.100914 8373.917969 125.095802 5203.537598 128.070618 5818.790527 128.082718 2644.131836 129.06546 1668.962769 129.102081 92707.148438 130.049759 7503.906738 130.086136 72246.148438 131.085449 1893.503052 132.065811 2593.078369 133.085556 20941.882812 133.101227 6454.871094 135.116501 9543.203125 136.119156 1318.691162 143.085007 2622.516846 145.101013 24075.914062 146.105545 1672.268311 147.07634 2438.145508 147.112656 55945.417969 148.060425 9986.200195 148.119232 1582.295288 149.064941 1511.326904 149.132431 12170.459961 151.111404 1689.197876 157.101852 1934.573242 159.116806 10212.966797 161.132126 10057.791992 163.147415 2144.015137 171.116943 2725.047119 171.137955 2414.865234 173.132278 2230.799561 175.111572 2190.946777 175.147781 9229.490234 177.112061 5645.707031 177.12735 8451.169922 183.11705 1656.522461 184.789581 1361.142822 185.131973 3086.692871 187.148422 3260.334229 189.126511 2477.346924 199.148804 3422.532227 201.163574 7766.508789 205.123199 2635.951416 209.130219 2160.999268 211.146942 2542.054199 213.16362 3514.271973 215.17923 6994.908691 227.180054 2834.601074 229.157867 2153.54248 253.192154 1841.89978 254.20256 3039.192627 255.210159 1881.559814 309.225281 1584.858643 309.255707 14362.777344 310.259735 9292.755859 319.240234 1468.145752 321.257843 10853.234375 322.260468 1975.057617 337.252625 2397.691895 339.267151 12538.958984 355.264709 3314.434326 356.265594 3297.009766 420.77832 1522.10083 447.341003 1819.355591 448.348541 1749.763306 485.373444 33506.5625 486.376648 2293.796875 503.326263 3994.822754 503.384705 70728.789062 504.388702 7837.560059 520.321655 1748.512085 521.32605 10856.298828 521.395203 87338.96875 522.33075 1899.60437 522.402466 14260.831055 END IONS BEGIN IONS TITLE=CCMSLIB00013579291 PEPMASS=506.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579291 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579291 SCANS=270 53.002964 1340.406494 55.054733 13809.75293 56.049961 1385.171265 57.033913 2271.702393 57.070316 41680.496094 58.073647 1950.776367 58.775383 1202.004517 59.049564 3390.487061 60.081207 1802.739746 60.937244 1287.630615 61.372387 1951.92627 67.054573 19085.767578 69.070137 13684.983398 70.065346 1712.162109 70.464485 1308.204224 71.049423 7979.92627 71.085732 13830.992188 72.081047 1718.234741 73.005562 1254.67688 73.02861 3019.986084 73.06501 2018.141846 79.054268 15355.68457 81.033821 1448.198486 81.065582 3206.181152 81.069992 51689.574219 82.073372 1980.018555 83.049446 2076.596191 83.085716 13181.977539 85.028419 10055.423828 85.064827 29022.431641 85.101273 9035.632812 86.096458 149665.28125 87.04422 11002.123047 87.099754 1501.683838 88.278908 1313.064941 89.059723 61739.824219 90.062889 2797.211914 91.054108 21194.71875 93.069893 30461.640625 95.015892 3459.003662 95.048843 2231.080322 95.085464 59604.855469 96.088844 3478.059326 97.064705 7207.663574 97.101112 8313.375 99.044266 1732.132812 99.080437 6555.856445 101.059883 1832.56604 101.096062 3450.413086 103.074989 1619.060303 105.069778 30136.765625 107.085449 37664.667969 109.101181 34440.195312 110.10421 1722.309448 111.08049 3751.733887 111.117294 1480.033081 112.075974 2349.013184 113.09594 10013.192383 117.070114 3684.670654 119.085449 35955.847656 120.089058 2787.400635 121.064804 6840.486816 121.101173 38773.207031 123.080513 3468.694336 123.116592 18806.501953 125.09613 8807.912109 126.021912 10162.563477 131.070663 1993.676758 131.085312 11245.507812 132.101852 213233.40625 133.086121 20575.550781 133.101028 41670.179688 134.089096 1746.611694 134.104614 3264.477051 135.116562 36596.398438 137.096222 1850.033691 137.132919 3512.159912 139.111969 3281.181641 143.084717 2067.07251 145.100983 21752.238281 146.10524 1998.543213 146.981552 2056.750977 147.116898 40521.035156 148.120285 5561.995117 149.095917 3013.979248 149.132462 30602.648438 151.111694 2752.543701 151.148407 1796.035889 153.127151 1549.281494 157.10112 7709.521484 159.116989 19439.242188 160.120346 2725.562744 161.132614 39053.875 162.135773 3373.380371 163.11171 8111.411621 163.148102 7282.654785 165.091019 2752.069336 168.138275 2627.751221 171.116714 5871.862305 173.132248 7845.510254 175.111938 6063.114258 175.148026 33137.613281 176.111008 1858.053467 177.112579 3429.084717 177.127243 13243.569336 177.163879 6700.638184 184.071655 1662.87439 185.132782 7468.614746 187.110611 1905.765869 187.148163 19330.273438 188.151459 8514.926758 189.127029 2937.22583 189.164032 58307.527344 190.167343 7494.647949 191.142914 2883.204102 193.158722 2372.895264 195.00296 17652.396484 199.132126 9126.089844 199.148758 5744.556641 201.163544 28486.628906 202.16806 2090.460693 203.143356 8119.605957 203.179276 6091.69043 205.159119 9675.546875 206.162643 7331.998535 211.147888 10219.785156 212.152481 1680.341431 213.16423 7773.108398 214.143906 21788.275391 215.143967 2493.802002 215.179443 27419.265625 217.158432 2552.30542 217.195724 3273.530029 225.163559 2592.991455 227.179565 5430.885254 227.200699 26642.101562 228.204376 6732.794434 229.159561 3316.796875 229.195129 6889.389648 231.173904 2745.176758 231.209885 17629.642578 232.075897 3807.782227 239.17926 7652.687012 243.173721 2415.489502 243.210083 3295.38501 248.172668 3289.907471 249.184769 13571.438477 249.220566 13290.605469 255.209457 2636.575195 257.189819 3548.471436 267.193604 1863.344727 294.206085 7458.900391 308.222534 5939.623535 309.204834 6015.466797 309.240326 5036.687012 313.272675 6453.04541 320.220367 2458.938232 321.258179 34751.90625 323.259064 2474.066162 339.268677 51260.972656 340.270477 3248.307129 349.184235 2469.104492 365.146484 6123.576172 369.223724 2078.518066 371.161163 9726.757812 380.247833 2171.358154 383.154449 10008.942383 388.285309 2112.346436 401.16748 91783.710938 402.170105 14370.949219 408.339325 7091.053223 419.179016 61242.773438 419.992157 2136.66626 420.181 8104.450195 423.186218 1854.984741 424.184357 27990.570312 424.355835 2537.390137 425.182831 3132.574951 433.196075 2404.260498 437.147491 7501.379395 441.200623 2848.243164 442.195862 54614.207031 443.198425 9640.6875 446.224365 2717.840332 447.345245 9853.158203 448.353485 3154.420654 460.209717 16927.507812 465.15451 12643.161133 470.362976 134628.859375 471.367218 22708.560547 488.372467 9637.173828 505.248413 2331.176758 506.245178 8078.728516 506.345795 3628.047607 507.273743 24214.230469 END IONS BEGIN IONS TITLE=CCMSLIB00013579292 PEPMASS=507.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579292 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579292 SCANS=271 53.044441 1142.174072 53.792747 1018.569946 55.05471 9962.724609 57.070541 2408.15918 59.049942 1606.579224 60.081417 1458.763062 61.318924 1199.877441 67.054634 13446.731445 69.070038 10922.883789 70.065689 2562.264893 71.08609 3067.855713 72.080963 29764.857422 74.024368 1245.983398 79.055069 6108.092285 81.069962 38677.304688 82.073692 3237.542725 83.049339 1211.367432 83.08551 11540.307617 84.081451 1457.705933 85.065506 8583.166016 86.096336 12346.891602 87.055267 35406.269531 88.039261 10337.514648 91.054871 5274.634766 93.069794 17525.419922 95.04969 2493.533936 95.085449 46463.144531 96.089149 2496.543945 97.065331 3239.809326 97.101067 13843.250977 99.044617 1965.322754 99.081528 6631.516113 100.076385 3140.79541 102.055725 1590.689697 104.106926 38902.136719 105.070953 16406.412109 105.111153 1471.204834 106.074005 1661.641357 107.085495 39613.074219 108.089302 2392.180664 109.065964 5452.862793 109.101196 36517.789062 110.105751 5459.639648 111.081635 6252.879395 111.117447 1875.234131 113.097244 1932.072266 116.035042 4718.622559 116.071671 5167.33252 117.070869 1262.629028 118.086296 33626.894531 119.085556 19202.013672 120.08194 2423.708008 120.090309 1427.013794 121.065765 1273.202393 121.10125 34048.867188 122.105682 2297.625977 123.073608 2293.846436 123.081886 8935.878906 123.11824 19648.833984 124.076607 2184.927979 124.121407 1578.994629 125.001137 2438.768555 125.061295 2511.481934 125.096161 17069.888672 126.02195 39602.269531 127.112778 1854.365112 128.019104 1863.601196 131.087265 9662.044922 132.091049 2260.920898 133.051483 8044.547363 133.060852 158344.890625 133.101212 25627.134766 134.046066 1510.141113 134.065582 8216.357422 134.105453 1620.523193 135.082123 5737.356445 135.116943 44152.230469 136.077377 1780.871704 136.122086 6822.664062 137.046967 3189.515137 137.061249 1629.297729 137.097153 4526.604004 137.133514 4888.549316 139.07637 1359.749756 139.11322 5464.445312 141.091827 1598.515137 143.087234 6975.078125 143.108215 2662.2771 145.101257 25515.107422 146.105942 1612.041504 147.081528 2246.590576 147.117081 37986.777344 148.122131 5894.712402 149.098022 7588.394531 149.132767 25803.5 150.137161 2927.67627 151.076462 2412.983643 151.113251 7877.828613 154.124191 1280.488525 155.086929 2139.412354 157.101288 10869.415039 158.106491 1337.99585 159.116699 29749.402344 160.121033 4270.155762 161.09816 5701.874512 161.132202 35461.476562 162.137573 6173.782715 163.076462 1860.272339 163.113586 8852.500977 163.148285 20567.478516 164.153122 1561.347778 165.090912 14163.768555 166.086624 1664.656738 167.108963 2784.09082 167.710358 1341.5 169.089355 1406.708374 169.102646 5895.972656 171.116776 11401.611328 172.061081 2186.947998 173.134842 15664.019531 174.137436 1959.218994 175.11377 5865.061523 175.148148 26577.410156 176.153915 7313.719238 177.092468 3224.457275 177.130066 7586.319336 177.165924 3050.299805 179.070633 9455.396484 179.107727 2402.437012 180.103378 1861.757812 183.119492 5890.57959 184.073532 39780.363281 185.135086 13016.952148 187.113663 2047.159668 187.148224 15793.114258 188.153458 2824.417969 189.093536 1611.638062 189.129929 6117.667969 189.163788 18520.75 190.169495 2267.419922 191.10881 2016.590088 191.146088 6584.106934 193.124527 2036.219727 195.119522 4828.004883 197.13382 4630.092773 199.114075 1613.331177 199.148254 15425.638672 200.152374 1587.162109 201.164154 34015.308594 202.170044 8304.608398 203.10936 5629.435059 203.146286 7653.975098 203.18251 7064.483398 204.185425 1752.732666 205.125519 6204.050781 205.161758 5682.310059 207.141479 1550.584595 208.066513 1663.64856 209.1353 6277.731445 211.147766 13439.28418 213.128265 1507.911011 213.163803 14670.828125 214.169922 2349.799805 215.108994 2099.286865 215.147095 2362.255371 215.179413 26628.621094 216.106094 1492.942871 216.185822 6532.909668 217.125259 1858.337769 217.162033 5594.256836 217.197952 1609.7146 219.140686 1817.636719 219.176956 3087.395996 221.156631 1449.035645 222.08223 3100.673584 223.151047 2527.440918 225.163818 10154.879883 227.145294 1758.475586 227.18335 11302.5625 229.158661 12167.90625 229.198044 9630.236328 230.201736 1633.167969 231.178116 7180.640137 232.179581 2128.65625 233.190948 1573.186401 235.171036 1904.973022 239.182617 8506.676758 241.161942 2609.096924 241.197845 7176.33252 243.177612 6239.19873 243.214233 7610.573242 245.049927 2943.741699 245.193771 1991.049072 250.110184 10433.177734 251.182098 5602.753418 253.197845 3222.55542 255.177658 2055.421143 255.21376 6155.194824 255.999054 1620.284424 257.19342 2196.969482 257.229462 6558.696777 258.230286 1622.466675 264.126953 1613.444092 269.193848 6050.07666 271.209198 2424.405273 285.190765 2155.899902 287.203583 2096.854492 295.244385 4852.061523 297.193207 1705.347412 297.224976 6687.316895 299.20575 4995.362793 299.24173 2186.443359 315.199371 2111.094971 316.165405 2131.961914 319.243042 2263.96167 320.248718 2413.665283 321.256531 37528.550781 322.259674 11705.62793 337.257324 7895.157715 338.257355 2004.727051 339.268372 43886.390625 340.27063 16185.319336 344.192108 2811.903076 355.263092 30621.642578 356.19278 6063.743164 356.265533 23028.957031 362.06839 1777.58252 363.170319 1518.368042 373.273621 16302.12793 374.283752 8620.06543 381.313049 9817.387695 382.278412 1525.06311 382.322052 4866.147949 417.121094 1483.506958 447.34668 12059.532227 448.357819 2513.478271 453.318024 2953.695068 454.30481 19921.753906 455.308167 8278.512695 471.321808 58575.128906 472.338104 19858.550781 473.337097 1873.847412 489.33197 14684.358398 490.341675 3127.128418 506.331604 28161.949219 507.337128 23931.462891 508.337738 7006.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013579293 PEPMASS=507.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579293 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579293 SCANS=272 53.044441 1142.174072 53.792747 1018.569946 55.05471 9962.724609 57.070541 2408.15918 59.049942 1606.579224 60.081417 1458.763062 61.318924 1199.877441 67.054634 13446.731445 69.070038 10922.883789 70.065689 2562.264893 71.08609 3067.855713 72.080963 29764.857422 74.024368 1245.983398 79.055069 6108.092285 81.069962 38677.304688 82.073692 3237.542725 83.049339 1211.367432 83.08551 11540.307617 84.081451 1457.705933 85.065506 8583.166016 86.096336 12346.891602 87.055267 35406.269531 88.039261 10337.514648 91.054871 5274.634766 93.069794 17525.419922 95.04969 2493.533936 95.085449 46463.144531 96.089149 2496.543945 97.065331 3239.809326 97.101067 13843.250977 99.044617 1965.322754 99.081528 6631.516113 100.076385 3140.79541 102.055725 1590.689697 104.106926 38902.136719 105.070953 16406.412109 105.111153 1471.204834 106.074005 1661.641357 107.085495 39613.074219 108.089302 2392.180664 109.065964 5452.862793 109.101196 36517.789062 110.105751 5459.639648 111.081635 6252.879395 111.117447 1875.234131 113.097244 1932.072266 116.035042 4718.622559 116.071671 5167.33252 117.070869 1262.629028 118.086296 33626.894531 119.085556 19202.013672 120.08194 2423.708008 120.090309 1427.013794 121.065765 1273.202393 121.10125 34048.867188 122.105682 2297.625977 123.073608 2293.846436 123.081886 8935.878906 123.11824 19648.833984 124.076607 2184.927979 124.121407 1578.994629 125.001137 2438.768555 125.061295 2511.481934 125.096161 17069.888672 126.02195 39602.269531 127.112778 1854.365112 128.019104 1863.601196 131.087265 9662.044922 132.091049 2260.920898 133.051483 8044.547363 133.060852 158344.890625 133.101212 25627.134766 134.046066 1510.141113 134.065582 8216.357422 134.105453 1620.523193 135.082123 5737.356445 135.116943 44152.230469 136.077377 1780.871704 136.122086 6822.664062 137.046967 3189.515137 137.061249 1629.297729 137.097153 4526.604004 137.133514 4888.549316 139.07637 1359.749756 139.11322 5464.445312 141.091827 1598.515137 143.087234 6975.078125 143.108215 2662.2771 145.101257 25515.107422 146.105942 1612.041504 147.081528 2246.590576 147.117081 37986.777344 148.122131 5894.712402 149.098022 7588.394531 149.132767 25803.5 150.137161 2927.67627 151.076462 2412.983643 151.113251 7877.828613 154.124191 1280.488525 155.086929 2139.412354 157.101288 10869.415039 158.106491 1337.99585 159.116699 29749.402344 160.121033 4270.155762 161.09816 5701.874512 161.132202 35461.476562 162.137573 6173.782715 163.076462 1860.272339 163.113586 8852.500977 163.148285 20567.478516 164.153122 1561.347778 165.090912 14163.768555 166.086624 1664.656738 167.108963 2784.09082 167.710358 1341.5 169.089355 1406.708374 169.102646 5895.972656 171.116776 11401.611328 172.061081 2186.947998 173.134842 15664.019531 174.137436 1959.218994 175.11377 5865.061523 175.148148 26577.410156 176.153915 7313.719238 177.092468 3224.457275 177.130066 7586.319336 177.165924 3050.299805 179.070633 9455.396484 179.107727 2402.437012 180.103378 1861.757812 183.119492 5890.57959 184.073532 39780.363281 185.135086 13016.952148 187.113663 2047.159668 187.148224 15793.114258 188.153458 2824.417969 189.093536 1611.638062 189.129929 6117.667969 189.163788 18520.75 190.169495 2267.419922 191.10881 2016.590088 191.146088 6584.106934 193.124527 2036.219727 195.119522 4828.004883 197.13382 4630.092773 199.114075 1613.331177 199.148254 15425.638672 200.152374 1587.162109 201.164154 34015.308594 202.170044 8304.608398 203.10936 5629.435059 203.146286 7653.975098 203.18251 7064.483398 204.185425 1752.732666 205.125519 6204.050781 205.161758 5682.310059 207.141479 1550.584595 208.066513 1663.64856 209.1353 6277.731445 211.147766 13439.28418 213.128265 1507.911011 213.163803 14670.828125 214.169922 2349.799805 215.108994 2099.286865 215.147095 2362.255371 215.179413 26628.621094 216.106094 1492.942871 216.185822 6532.909668 217.125259 1858.337769 217.162033 5594.256836 217.197952 1609.7146 219.140686 1817.636719 219.176956 3087.395996 221.156631 1449.035645 222.08223 3100.673584 223.151047 2527.440918 225.163818 10154.879883 227.145294 1758.475586 227.18335 11302.5625 229.158661 12167.90625 229.198044 9630.236328 230.201736 1633.167969 231.178116 7180.640137 232.179581 2128.65625 233.190948 1573.186401 235.171036 1904.973022 239.182617 8506.676758 241.161942 2609.096924 241.197845 7176.33252 243.177612 6239.19873 243.214233 7610.573242 245.049927 2943.741699 245.193771 1991.049072 250.110184 10433.177734 251.182098 5602.753418 253.197845 3222.55542 255.177658 2055.421143 255.21376 6155.194824 255.999054 1620.284424 257.19342 2196.969482 257.229462 6558.696777 258.230286 1622.466675 264.126953 1613.444092 269.193848 6050.07666 271.209198 2424.405273 285.190765 2155.899902 287.203583 2096.854492 295.244385 4852.061523 297.193207 1705.347412 297.224976 6687.316895 299.20575 4995.362793 299.24173 2186.443359 315.199371 2111.094971 316.165405 2131.961914 319.243042 2263.96167 320.248718 2413.665283 321.256531 37528.550781 322.259674 11705.62793 337.257324 7895.157715 338.257355 2004.727051 339.268372 43886.390625 340.27063 16185.319336 344.192108 2811.903076 355.263092 30621.642578 356.19278 6063.743164 356.265533 23028.957031 362.06839 1777.58252 363.170319 1518.368042 373.273621 16302.12793 374.283752 8620.06543 381.313049 9817.387695 382.278412 1525.06311 382.322052 4866.147949 417.121094 1483.506958 447.34668 12059.532227 448.357819 2513.478271 453.318024 2953.695068 454.30481 19921.753906 455.308167 8278.512695 471.321808 58575.128906 472.338104 19858.550781 473.337097 1873.847412 489.33197 14684.358398 490.341675 3127.128418 506.331604 28161.949219 507.337128 23931.462891 508.337738 7006.539062 END IONS BEGIN IONS TITLE=CCMSLIB00013579294 PEPMASS=508.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579294 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579294 SCANS=273 62.240654 1182.03479 70.029015 1668.592773 74.558067 1201.294678 81.070076 9444.050781 85.064949 3400.610596 86.096436 1211.111328 87.055328 22423.871094 88.039505 6058.302246 93.070091 2545.009277 95.085518 5313.664551 99.080452 1511.684082 100.07563 18812.769531 101.059853 1833.487305 105.070122 2254.567383 107.085625 3189.514648 109.100975 1925.601929 118.086143 6561.795898 119.085487 3117.667725 121.101173 2156.29834 121.237709 1457.722046 123.117119 1829.203491 125.095078 1487.975342 131.085678 2050.585693 133.060791 83525.703125 133.101501 2084.322266 134.064621 5587.659668 135.117035 7688.355469 145.101395 4807.240723 147.11731 7227.179688 149.132782 6289.010742 149.469559 1439.50293 151.111191 1643.385376 154.07515 1347.501709 159.117279 6353.939941 161.133057 9232.879883 169.100632 1752.582886 171.116592 1850.687988 173.13208 1599.442139 175.148331 3030.09375 177.127243 2478.255371 185.133072 1788.931763 187.148743 2031.7677 189.163727 1402.795166 198.075592 1641.036377 200.128113 2408.996094 201.163757 8471.448242 202.168945 1395.20105 203.181564 1621.643677 211.148682 2782.094482 213.164566 2917.942871 215.17926 1913.389282 225.164581 2288.262207 226.167084 1454.575439 227.178421 2250.257324 239.179474 2389.172119 241.195831 1653.701904 295.241058 1722.391235 321.258057 8845.624023 322.261169 2672.234863 337.251953 6760.524414 339.269623 15749.294922 340.272308 6830.753906 375.883545 1549.676514 426.942566 1397.929688 447.344482 1740.21814 453.311981 1527.813232 454.344391 9324.458008 455.293335 2763.687744 471.322754 18757.302734 472.328735 14860.02832 489.330109 2248.511475 490.342529 3164.757324 507.307465 1768.076416 END IONS BEGIN IONS TITLE=CCMSLIB00013579295 PEPMASS=510.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Spectral Match to Sumaresinolic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579295 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579295 SCANS=274 70.065605 10240.234375 72.081253 2396.699707 79.050194 2758.937988 79.054588 30740.099609 80.049835 2856.447266 81.070267 85724.242188 83.0495 2756.669922 83.085892 25712.609375 84.081123 27881.861328 85.065071 14733.553711 85.084419 4174.365234 86.096893 2748.137939 87.04393 2404.425293 91.054459 35981.265625 93.070137 77904.140625 95.049377 4604.491211 95.085747 85901.953125 97.065002 3580.522949 97.101448 10011.841797 98.060478 2415.008301 99.080734 3251.196289 104.107399 1901.715942 105.070122 69420.15625 107.085777 103857.484375 108.044456 7764.92041 109.065224 3921.348145 109.101456 51204.46875 109.501511 1770.083374 110.06102 2156.90332 111.080803 2698.547852 111.117027 2679.687988 112.0756 2238.848389 113.070518 2432.904297 113.236313 2046.948242 114.05584 4497.308105 116.07058 2214.383545 117.070015 10848.498047 119.085838 84058.046875 121.101448 88092.242188 125.096443 7278.40332 126.055313 2227.703613 126.091568 2212.623291 128.070847 2650.3396 129.069397 2594.070312 130.077957 2313.166016 130.086594 7659.162598 131.085831 34340.59375 133.101517 96135.164062 135.080856 3616.419678 135.117126 91780.09375 136.039658 88345.84375 137.096512 6003.999512 137.133102 2110.166992 139.111633 2923.384277 143.086029 14219.007812 144.06633 3235.856934 145.101517 58185.628906 147.117218 86460.96875 149.096207 11980.416992 149.132843 75028.367188 151.112366 6601.483398 152.03447 26737.503906 154.050354 55801.117188 155.08606 6472.431152 157.102051 18027.9375 159.104126 4029.159912 159.117279 71254.054688 161.080307 2098.638428 161.096085 7518.148438 161.132858 89459.046875 163.112152 42536.117188 163.148453 28717.322266 165.127609 2536.274414 169.1017 10634.793945 171.11676 15580.525391 172.060608 2668.464111 173.132919 30706.158203 174.055695 2381.719238 175.112503 21429.605469 175.148529 84438.046875 177.127823 61112.050781 177.163528 7053.210938 180.029572 11054.614258 183.11731 10939.457031 185.132874 26416.314453 187.112595 3323.332031 187.148651 28945.449219 189.127625 22219.123047 189.164398 42104.945312 190.05069 6252.031738 191.143723 17318.943359 192.065613 9305.990234 195.11734 2443.301025 197.13205 9324.924805 199.14856 26829.623047 201.164169 94120.3125 203.144073 12396.771484 203.179794 13017.819336 205.159332 3148.081787 208.061005 13644.936523 209.133408 3881.954834 211.148849 26079.939453 213.164551 17917.787109 214.107773 2415.303955 215.066101 3450.751465 215.144287 5706.70752 215.180054 74839.46875 217.159164 12808.070312 217.196045 4657.102051 218.081848 63099.769531 222.078232 3411.273682 225.164108 17528.480469 226.110428 2287.344482 227.17981 12606.977539 229.159943 22255.802734 229.195282 14927.492188 231.135498 13487.689453 231.174103 11876.234375 232.096466 6934.035156 232.137451 5904.20752 236.092407 145219.3125 239.179626 20039.179688 241.196228 11037.193359 241.216949 2262.664062 243.174194 11013.149414 243.212021 18233.298828 244.096069 3199.660889 245.19101 4987.119629 246.112747 3126.272705 250.107819 17839.457031 251.179871 2819.049072 253.195419 3087.588379 254.202637 2880.349609 255.210892 2909.704346 257.190765 20656.716797 262.107208 11424.129883 264.12384 7599.799805 265.195862 8495.301758 272.128357 3459.138428 276.124908 9310.076172 278.138855 5609.246094 279.211761 3257.341553 283.205658 3011.068115 285.259583 2168.722412 288.122711 3607.490234 290.139954 16357.180664 292.155396 3249.782715 293.229828 2432.73999 295.242676 13961.874023 297.224915 3386.476562 297.258606 17296.283203 299.474121 2402.270508 302.138763 5941.149414 304.155396 14535.945312 311.236053 3862.846924 311.2724 3507.658203 316.154846 24330.568359 318.171326 8951.173828 321.258636 85902.765625 321.292542 3081.072754 328.154602 7476.839355 330.170776 20727.712891 332.187195 2497.546631 339.269196 142791.828125 342.171051 7461.625977 344.186676 11798.669922 356.185852 6295.84082 358.200256 3646.62085 370.2034 5651.038574 376.638062 1915.597168 382.203125 13857.133789 384.216644 6768.88916 396.218018 4549.338379 399.723755 1928.210205 410.234528 10247.745117 415.334106 3402.953857 421.265167 1910.175781 447.345978 4250.833984 469.294098 9928.324219 474.302399 5763.325195 492.312042 356565.53125 493.322937 2381.698486 510.32074 18719.623047 510.40036 9175.361328 END IONS BEGIN IONS TITLE=CCMSLIB00013579296 PEPMASS=512.303 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579296 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579296 SCANS=275 53.947598 2058.318848 55.054665 3942.475586 56.04982 5628.477051 58.065559 6371.144043 63.942371 1712.272705 66.422516 1859.449219 67.054512 7889.192383 69.070267 3662.483887 70.06543 5194.539062 71.049316 2352.925537 79.054359 6313.399902 80.480644 2313.87915 81.033707 2379.646973 81.070038 13079.495117 81.780327 1766.525269 83.085594 4672.485352 84.081032 3216.717773 85.064865 4108.32373 86.096565 10566.896484 88.111885 2388.248291 91.054062 7513.189941 92.651749 2002.470459 93.069901 13400.830078 95.050011 2262.557617 95.08548 13286.71875 100.075668 7901.475586 101.05954 4049.375 104.052879 2660.191895 104.106941 21342.503906 105.069832 12575.140625 107.048843 3256.91626 107.085701 17513.474609 109.064774 4330.739258 109.101173 9185.452148 117.069923 2606.810303 118.085968 11272.023438 119.085648 13072.322266 120.080719 4982.71582 121.065216 5471.171875 121.100914 14370.816406 123.080437 3046.527588 123.116943 2783.581299 125.095879 3672.04541 131.085663 4767.750488 133.031738 5905.112793 133.100937 11512.890625 135.080139 5384.629883 135.116409 15500.913086 136.075226 2723.657227 138.021942 43390.300781 139.60466 3026.728271 140.037231 5021.45459 145.101318 10643.927734 147.11647 19072.869141 149.095871 3316.775635 149.132294 16484.585938 150.05809 10562.927734 151.111389 3035.275391 156.032471 276396.625 159.116974 9275.201172 160.096405 4117.430664 161.132507 22453.699219 163.111359 5749.876465 163.148117 8423.326172 169.100601 3515.677246 171.116776 2620.125 173.132477 6039.527344 175.112152 4977.90625 175.147537 16245.320312 177.127151 8513.764648 183.116501 4232.433594 184.074356 3875.640625 185.132217 4968.857422 187.147736 6184.961426 189.163712 8436.222656 192.032669 5410.499512 197.131729 3174.514893 199.148224 5568.257324 201.164459 22925.304688 203.142746 9263.77832 203.17865 4643.302734 209.13237 3022.623047 210.040466 2818.044189 211.148361 8857.036133 213.163574 7338.493652 215.179962 24750.138672 225.164505 7220.495117 227.179657 4236.037109 229.158661 14466.383789 229.194962 8841.229492 231.174057 2877.170166 238.074249 20335.892578 239.179611 9351.460938 241.195236 2726.817139 243.174835 3579.833008 243.209534 4848.043945 257.189636 5491.103027 265.194489 3801.945557 270.183716 2757.935059 283.204498 2904.260498 297.221436 5978.980469 297.255219 5193.916504 311.272797 3299.653564 318.134918 3148.078857 321.257324 28329.007812 332.151978 5027.727539 339.268372 63742.773438 346.167908 3420.325928 358.16925 3691.652832 384.181702 3246.72583 412.216888 3540.445068 474.939331 2631.244385 476.279175 4761.205078 494.293274 101073.28125 512.301453 12152.541016 END IONS BEGIN IONS TITLE=CCMSLIB00013579297 PEPMASS=512.373 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579297 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579297 SCANS=276 57.070469 1430.69812 59.093285 861.946899 67.055008 2152.64624 69.070717 2318.085938 71.086143 2303.828125 72.08149 5175.041016 79.054871 2056.104004 81.070045 9490.042969 83.086067 1921.553833 84.045044 1244.217773 84.080818 17617.060547 91.055077 2014.28772 93.070259 4217.041504 95.086266 5829.536621 97.102196 1990.154175 99.08094 2186.892334 100.076515 5166.629395 104.108208 1572.352661 105.070961 5137.476562 106.066048 2175.315918 107.085327 9199.572266 109.101418 8899.213867 116.072296 1584.476807 118.087402 7531.195801 119.08651 4741.165039 120.06646 4233.880371 121.056854 2695.205322 121.064873 55271.59375 121.102692 7701.600098 122.069977 5128.52002 123.081619 1828.753052 123.118027 4881.90625 125.097382 1554.776123 129.103638 5824.782715 129.211182 1150.291992 130.087967 6215.30127 131.086716 2023.237305 133.09407 1107.808594 133.102814 7469.071289 135.109177 1329.150635 135.11853 7028.991211 138.091553 39969.632812 139.095657 3351.17749 145.103027 1332.11377 147.116867 9689.804688 149.097839 2848.013184 149.12355 1108.9198 149.134293 5990.237305 155.106766 1069.44165 159.118347 5045.208008 161.134598 7397.041016 163.150101 1804.658691 165.092941 2858.231201 167.119186 4366.515625 171.082474 6415.26416 173.133835 1727.120605 175.149933 2420.193115 177.129272 2496.443115 180.103149 1257.253052 184.076004 2427.466309 185.134613 1679.943604 187.150574 4841.82666 189.130478 1535.302368 189.166367 1938.51355 201.166733 5438.884766 203.14624 1708.047485 205.124023 1197.515747 211.150787 2033.915405 213.126221 2652.121094 213.167496 1855.467651 215.182861 10101.771484 216.186111 1248.16626 217.161316 2874.187744 220.133667 15894.507812 229.160828 1912.713135 231.176392 1930.964844 234.152344 1695.106934 239.182007 1599.256348 241.200546 1512.036255 243.213272 4879.68457 253.198746 1416.647095 272.167206 1793.476562 274.183197 1480.212646 314.214783 4787.714844 321.263031 6067.242676 339.26886 8374.52832 385.348175 6439.692383 415.288177 1769.728516 476.28952 4147.132324 476.352631 88842.398438 477.355988 40025.746094 478.368286 6729.412598 494.362671 16758.527344 495.374573 7908.378418 496.373474 1665.78479 512.381531 1606.817017 513.369019 6691.435547 514.387146 5304.343262 END IONS BEGIN IONS TITLE=CCMSLIB00013579298 PEPMASS=521.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579298 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579298 SCANS=277 53.028339 1192.785522 55.054646 3399.807861 57.034031 1307.233887 57.070328 6195.147949 59.04924 1452.131958 59.543957 1191.675659 60.468155 1298.071167 61.322075 1497.885498 62.288277 1100.071533 65.002304 1353.27356 67.054581 28097.847656 69.07016 6129.052246 70.065445 3328.774414 71.049416 57793.070312 72.08078 1451.075806 73.028732 11660.667969 73.064857 2329.002197 79.054398 24523.541016 79.755226 1283.439941 80.054596 3014.990723 81.069954 17833.117188 83.049164 5667.852051 83.060547 10464.37793 83.085754 3463.824707 83.199036 1350.352417 84.044495 11066.191406 84.080818 17354.892578 84.118675 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3086.10376 239.179565 2340.21582 255.158905 2131.176514 257.189697 2088.420898 263.163513 2284.84082 321.258453 11554.84668 323.186157 2269.148926 339.267395 18539.966797 386.95694 1734.481812 431.246826 9304.269531 447.345734 3299.47876 448.354828 1623.06897 457.264648 2497.496338 468.315277 1950.16626 475.272461 13229.77832 485.334137 20564.787109 503.341766 6661.916504 521.268005 12087.660156 521.338562 4742.445312 521.39563 9662.573242 522.279785 2200.186279 END IONS BEGIN IONS TITLE=CCMSLIB00013579299 PEPMASS=522.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579299 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579299 SCANS=278 50.023865 1031.833496 55.018757 1144.81665 55.055134 8045.145996 57.070522 2260.339355 59.061066 2577.064941 62.793999 1228.595337 63.472851 979.807312 67.054504 13023.662109 69.070168 13213.241211 70.065926 8911.319336 70.761101 1224.814331 71.050041 5914.158203 71.086311 5886.62793 72.081459 2900.80249 75.026497 11065.869141 79.054306 9816.475586 81.034172 1843.290283 81.069984 42492.183594 82.074165 1963.621826 83.04969 2718.668701 83.086395 14311.445312 84.081413 3207.285645 85.065605 6828.131348 86.096428 26763.691406 87.044777 1729.763794 87.668968 1275.355469 90.055794 1865.604126 91.054199 9618.803711 92.053345 2262.921387 93.069908 25010.017578 95.049965 5935.975586 95.08548 45535.652344 96.089455 1836.452148 97.065842 7917.774902 97.101265 16153.270508 99.044716 1678.769409 99.081413 8052.416016 101.06031 1337.048828 102.056023 1620.157715 104.053894 9034.664062 104.100479 2978.086182 104.106964 33557.839844 105.034149 1955.054077 105.069885 17858.675781 106.050858 1379.743042 106.065918 1294.307739 106.073631 1477.729126 107.049942 2003.154175 107.085556 39186.707031 108.089912 2137.427734 109.06562 2666.774902 109.101181 36636.667969 110.105209 1687.835327 111.081856 6515.894531 113.060715 1489.683472 117.070862 2132.254883 118.087021 1644.535767 119.085609 23088.398438 120.082031 6486.094238 121.06633 2590.320312 121.102692 35320.945312 122.105522 2465.440186 123.081749 6719.573242 123.118347 15189.320312 125.000969 1447.140625 125.061401 2876.543213 125.096321 10776.444336 126.022057 39179.46875 127.112808 3593.37207 129.056305 1359.121094 129.071289 1556.517212 130.087158 1392.130981 131.0858 10735.139648 132.10199 20370.253906 133.033493 2875.086182 133.101257 28268.703125 134.105789 2892.436768 135.081482 3469.967529 135.116898 30815.828125 136.121048 1779.085083 137.047424 1499.824829 137.061478 5963.335449 137.097153 4866.897461 137.134247 6943.476074 139.07724 1907.544556 139.112991 2359.970459 143.076202 1246.33667 143.087204 7442.955078 143.108414 2826.005859 145.101334 29134.615234 145.641571 1515.617188 146.106064 2439.661865 147.081711 3077.105469 147.116898 35264.394531 148.061447 2319.060791 148.121506 2718.076416 149.0961 14235.795898 149.132507 26506.978516 150.058304 16595.367188 150.137924 1658.666382 151.076569 2211.07959 151.113617 8117.62793 153.12883 3089.729492 155.086945 2228.313477 157.101257 9899.104492 158.106461 1492.688965 159.11676 30121.560547 160.121964 2627.798828 161.097366 2886.131836 161.132462 40625.984375 162.137253 1987.428101 163.113831 6065.366699 163.148529 17320.964844 165.093292 21386.917969 165.129639 3090.188477 166.088654 8062.328613 167.108551 1805.737305 169.103134 6500.703613 171.119247 14392.78125 172.121979 1831.134521 173.08403 2346.799316 173.098328 2445.614502 173.132401 24486.494141 174.138 2777.169678 175.114029 6758.5 175.148285 35336.0625 176.084732 1882.970459 176.153336 2503.327881 177.130127 9801.782227 177.166 2979.680664 179.071243 1785.150024 179.144409 1722.744873 181.103256 1575.253906 183.119583 6542.166992 184.073486 28925.462891 185.098114 2143.425781 185.118423 2777.22168 185.135422 16333.466797 187.11264 5322.821777 187.148178 19878.308594 188.546295 1567.298096 189.094345 1519.385986 189.114685 1585.089111 189.129913 6895.590332 189.164139 21498.664062 190.170395 1371.150391 191.146255 8146.961914 192.185547 1309.398438 193.033905 2579.408936 193.124466 1604.178955 193.25589 1368.752319 195.068726 1886.536865 195.120605 1791.269287 195.14061 1282.616699 197.083237 2061.442627 197.134216 4434.325195 199.148514 16153.09082 200.153809 1648.207642 201.129425 1853.512695 201.164139 43456.695312 202.17067 8176.07373 203.109634 2255.091797 203.145706 5557.049805 203.179504 10200.27832 205.123795 2082.719238 205.160446 1473.728027 208.065521 2432.570557 209.13475 3311.796143 211.148773 12812.855469 213.163666 13068.805664 215.146637 2640.277832 215.17926 22352.839844 216.185181 2420.987549 217.162308 8279.052734 217.198288 5643.505859 219.174728 2216.939697 221.156113 2336.181396 223.151031 2163.97583 225.167068 6756.13916 227.145462 1955.601318 227.182907 9520.583984 229.16214 6011.597656 229.19725 2546.804443 231.177582 5106.543945 235.097824 1927.199585 239.182266 3112.091553 241.194916 10621.200195 242.201523 2635.869873 243.177063 1735.703613 243.212967 2033.557129 244.178497 1761.744995 245.049744 3152.975342 245.191162 1542.664062 247.171844 3061.703613 250.113678 5358.450684 251.182617 5955.032715 253.195953 11769.558594 254.202698 5178.626953 255.176056 2056.429443 255.18663 2111.2229 255.214645 13825.083984 256.217896 1904.534058 257.19165 1520.571533 257.229797 6003.059082 264.037323 1541.945068 264.128723 2007.330688 265.198547 2138.48877 269.194 6032.803223 269.228424 2989.672607 270.234772 2704.543457 271.176819 1424.69104 271.209839 6789.278809 277.221313 1575.853516 281.230103 5884.008789 283.212067 1440.296143 283.245667 5762.61084 286.185669 1706.017334 287.202606 1506.871582 297.189087 1387.840088 297.224762 2436.461426 299.202148 2021.987061 309.26123 5758.965332 310.262939 1842.703613 315.198822 2941.756592 319.247345 1638.609741 321.261292 3284.36792 323.242035 2797.19873 323.279053 8861.319336 337.257172 2890.426514 339.274414 7415.651367 351.311005 9095.672852 354.178772 5022.796387 355.181213 2169.614014 355.268616 5651.304688 356.192169 2021.806885 361.292999 2954.839844 379.299835 32337.970703 380.303741 10229.276367 381.320801 7647.430664 397.313721 2289.858154 398.316589 1881.006348 447.347961 15422.450195 448.357422 2290.725342 451.326599 2210.467041 468.346161 1850.873657 470.351593 3219.97876 486.329956 1917.963623 488.321533 2625.169922 504.325195 35711.992188 505.317017 18433.246094 506.341125 14401.946289 521.314697 1994.756958 521.384766 1974.810425 522.327515 2728.134033 523.325195 12929.004883 END IONS BEGIN IONS TITLE=CCMSLIB00013579300 PEPMASS=556.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579300 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579300 SCANS=279 50.270672 596.210022 53.435616 703.841309 55.054665 1105.44104 57.8036 685.57196 58.625748 673.898865 60.081413 1127.25647 67.054779 1875.841919 69.070152 1826.437256 71.049507 1105.027344 71.085876 803.128723 79.054482 1667.065918 81.070015 9675.530273 83.085617 1184.085938 85.02877 8352.90625 85.065231 1072.118042 86.065201 774.934387 86.85865 792.36377 91.054321 1529.947144 93.070122 3600.831787 95.085823 6756.701172 97.101418 1384.249268 99.08065 872.421387 104.107155 1787.879761 104.217575 767.530823 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183.084824 7236.876953 183.117737 1554.297119 185.13324 4342.794922 187.112976 1054.904419 187.148193 3653.900146 189.164124 1654.496704 191.143875 937.592163 197.132889 1158.409302 199.148712 5255.601562 200.608154 988.50885 201.16449 5507.669434 203.143494 3378.1604 208.977142 898.790527 211.148743 1951.037354 212.151962 1112.306763 213.163834 4189.908691 215.179306 8143.797852 225.164841 5253.046875 227.179642 3408.724365 229.159103 4051.62085 229.195297 3486.653076 231.174515 981.720215 239.179626 3272.695801 241.195679 3822.751953 243.174408 1436.806763 243.210373 1229.381226 245.190292 1272.095581 250.245285 855.681396 255.210556 1552.592773 264.123077 3723.22583 265.195099 1239.461304 267.209595 963.835693 291.966888 960.731689 297.220703 1968.518188 314.797394 895.073608 321.25769 12541.34668 322.259583 2975.050293 339.267426 15251.691406 340.271362 2988.927734 354.174347 884.247681 379.300018 3479.395508 504.313751 7402.649414 512.881653 913.460754 520.34375 15216.853516 521.347717 7448.210938 543.018433 894.890686 END IONS BEGIN IONS TITLE=CCMSLIB00013579301 PEPMASS=522.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579301 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579301 SCANS=280 50.023865 1031.833496 55.018757 1144.81665 55.055134 8045.145996 57.070522 2260.339355 59.061066 2577.064941 62.793999 1228.595337 63.472851 979.807312 67.054504 13023.662109 69.070168 13213.241211 70.065926 8911.319336 70.761101 1224.814331 71.050041 5914.158203 71.086311 5886.62793 72.081459 2900.80249 75.026497 11065.869141 79.054306 9816.475586 81.034172 1843.290283 81.069984 42492.183594 82.074165 1963.621826 83.04969 2718.668701 83.086395 14311.445312 84.081413 3207.285645 85.065605 6828.131348 86.096428 26763.691406 87.044777 1729.763794 87.668968 1275.355469 90.055794 1865.604126 91.054199 9618.803711 92.053345 2262.921387 93.069908 25010.017578 95.049965 5935.975586 95.08548 45535.652344 96.089455 1836.452148 97.065842 7917.774902 97.101265 16153.270508 99.044716 1678.769409 99.081413 8052.416016 101.06031 1337.048828 102.056023 1620.157715 104.053894 9034.664062 104.100479 2978.086182 104.106964 33557.839844 105.034149 1955.054077 105.069885 17858.675781 106.050858 1379.743042 106.065918 1294.307739 106.073631 1477.729126 107.049942 2003.154175 107.085556 39186.707031 108.089912 2137.427734 109.06562 2666.774902 109.101181 36636.667969 110.105209 1687.835327 111.081856 6515.894531 113.060715 1489.683472 117.070862 2132.254883 118.087021 1644.535767 119.085609 23088.398438 120.082031 6486.094238 121.06633 2590.320312 121.102692 35320.945312 122.105522 2465.440186 123.081749 6719.573242 123.118347 15189.320312 125.000969 1447.140625 125.061401 2876.543213 125.096321 10776.444336 126.022057 39179.46875 127.112808 3593.37207 129.056305 1359.121094 129.071289 1556.517212 130.087158 1392.130981 131.0858 10735.139648 132.10199 20370.253906 133.033493 2875.086182 133.101257 28268.703125 134.105789 2892.436768 135.081482 3469.967529 135.116898 30815.828125 136.121048 1779.085083 137.047424 1499.824829 137.061478 5963.335449 137.097153 4866.897461 137.134247 6943.476074 139.07724 1907.544556 139.112991 2359.970459 143.076202 1246.33667 143.087204 7442.955078 143.108414 2826.005859 145.101334 29134.615234 145.641571 1515.617188 146.106064 2439.661865 147.081711 3077.105469 147.116898 35264.394531 148.061447 2319.060791 148.121506 2718.076416 149.0961 14235.795898 149.132507 26506.978516 150.058304 16595.367188 150.137924 1658.666382 151.076569 2211.07959 151.113617 8117.62793 153.12883 3089.729492 155.086945 2228.313477 157.101257 9899.104492 158.106461 1492.688965 159.11676 30121.560547 160.121964 2627.798828 161.097366 2886.131836 161.132462 40625.984375 162.137253 1987.428101 163.113831 6065.366699 163.148529 17320.964844 165.093292 21386.917969 165.129639 3090.188477 166.088654 8062.328613 167.108551 1805.737305 169.103134 6500.703613 171.119247 14392.78125 172.121979 1831.134521 173.08403 2346.799316 173.098328 2445.614502 173.132401 24486.494141 174.138 2777.169678 175.114029 6758.5 175.148285 35336.0625 176.084732 1882.970459 176.153336 2503.327881 177.130127 9801.782227 177.166 2979.680664 179.071243 1785.150024 179.144409 1722.744873 181.103256 1575.253906 183.119583 6542.166992 184.073486 28925.462891 185.098114 2143.425781 185.118423 2777.22168 185.135422 16333.466797 187.11264 5322.821777 187.148178 19878.308594 188.546295 1567.298096 189.094345 1519.385986 189.114685 1585.089111 189.129913 6895.590332 189.164139 21498.664062 190.170395 1371.150391 191.146255 8146.961914 192.185547 1309.398438 193.033905 2579.408936 193.124466 1604.178955 193.25589 1368.752319 195.068726 1886.536865 195.120605 1791.269287 195.14061 1282.616699 197.083237 2061.442627 197.134216 4434.325195 199.148514 16153.09082 200.153809 1648.207642 201.129425 1853.512695 201.164139 43456.695312 202.17067 8176.07373 203.109634 2255.091797 203.145706 5557.049805 203.179504 10200.27832 205.123795 2082.719238 205.160446 1473.728027 208.065521 2432.570557 209.13475 3311.796143 211.148773 12812.855469 213.163666 13068.805664 215.146637 2640.277832 215.17926 22352.839844 216.185181 2420.987549 217.162308 8279.052734 217.198288 5643.505859 219.174728 2216.939697 221.156113 2336.181396 223.151031 2163.97583 225.167068 6756.13916 227.145462 1955.601318 227.182907 9520.583984 229.16214 6011.597656 229.19725 2546.804443 231.177582 5106.543945 235.097824 1927.199585 239.182266 3112.091553 241.194916 10621.200195 242.201523 2635.869873 243.177063 1735.703613 243.212967 2033.557129 244.178497 1761.744995 245.049744 3152.975342 245.191162 1542.664062 247.171844 3061.703613 250.113678 5358.450684 251.182617 5955.032715 253.195953 11769.558594 254.202698 5178.626953 255.176056 2056.429443 255.18663 2111.2229 255.214645 13825.083984 256.217896 1904.534058 257.19165 1520.571533 257.229797 6003.059082 264.037323 1541.945068 264.128723 2007.330688 265.198547 2138.48877 269.194 6032.803223 269.228424 2989.672607 270.234772 2704.543457 271.176819 1424.69104 271.209839 6789.278809 277.221313 1575.853516 281.230103 5884.008789 283.212067 1440.296143 283.245667 5762.61084 286.185669 1706.017334 287.202606 1506.871582 297.189087 1387.840088 297.224762 2436.461426 299.202148 2021.987061 309.26123 5758.965332 310.262939 1842.703613 315.198822 2941.756592 319.247345 1638.609741 321.261292 3284.36792 323.242035 2797.19873 323.279053 8861.319336 337.257172 2890.426514 339.274414 7415.651367 351.311005 9095.672852 354.178772 5022.796387 355.181213 2169.614014 355.268616 5651.304688 356.192169 2021.806885 361.292999 2954.839844 379.299835 32337.970703 380.303741 10229.276367 381.320801 7647.430664 397.313721 2289.858154 398.316589 1881.006348 447.347961 15422.450195 448.357422 2290.725342 451.326599 2210.467041 468.346161 1850.873657 470.351593 3219.97876 486.329956 1917.963623 488.321533 2625.169922 504.325195 35711.992188 505.317017 18433.246094 506.341125 14401.946289 521.314697 1994.756958 521.384766 1974.810425 522.327515 2728.134033 523.325195 12929.004883 END IONS BEGIN IONS TITLE=CCMSLIB00013579302 PEPMASS=522.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579302 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579302 SCANS=281 78.015015 3760.164795 79.054596 4044.583984 81.070129 22482.488281 83.085724 5942.104004 84.044662 98745.101562 85.065216 18412.113281 87.132629 3053.251953 91.054398 4535.841797 93.070007 16592.273438 95.08564 27742.642578 99.080292 3142.447021 102.05513 80122.460938 105.069969 14204.560547 107.085762 24522.447266 109.101463 13333.046875 112.954285 3091.097168 119.085625 15461.613281 121.101212 20595.382812 123.116768 6694.710449 125.09626 10771.209961 130.050095 246041.1875 131.085709 11247.611328 133.101166 19437.544922 135.116745 22110.111328 137.096191 4276.166016 137.399979 3101.013184 143.085617 6469.65918 145.101334 10351.229492 147.116989 30209.515625 148.060623 509426.625 149.095673 3317.556152 149.132828 27901.466797 151.112183 3713.454346 157.101624 8936.515625 159.116943 25132.492188 161.13266 49724.679688 163.111816 18983.863281 163.148544 8680.97168 169.101425 5588.190918 171.116821 5926.543457 173.132812 19015.134766 175.112686 7420.239746 175.148499 45771.503906 177.127365 24061.552734 183.117722 6205.324219 185.133133 16294.514648 187.148254 17769.097656 189.126938 17234.396484 189.163239 21214.324219 191.143692 10291.655273 197.132553 5848.421387 199.1483 18484.414062 201.164124 53114.769531 203.144135 8878.744141 203.180176 10029.963867 211.148422 17255.478516 213.163879 22308.816406 215.147842 3794.912842 215.180069 44935.523438 217.159042 8887.611328 225.163574 19328.447266 227.180161 14517.026367 229.159485 16110.298828 229.195282 12807.793945 230.102539 41448.574219 231.174759 8632.307617 237.164459 3161.523682 239.180206 17892.751953 241.195602 8241.993164 243.17485 7478.3125 243.210892 10965.532227 251.180069 5680.228516 253.195114 4550.745117 254.201767 5425.526855 255.210251 3471.658203 257.190857 16936.341797 265.195801 10235.970703 279.21167 4686.459473 283.206299 5203.459473 284.148926 6893.669434 296.148132 4396.481934 297.256226 5786.392578 298.164764 6168.654297 310.164062 8443.979492 311.271423 3609.9375 312.039764 5715.131836 312.072418 4095.567871 312.180878 5786.049316 321.258118 128838.65625 324.18042 6590.334961 336.181854 4141.153809 338.197266 4860.805176 339.268829 158276.609375 350.199463 4465.381348 357.279022 9728.383789 364.213654 7503.577148 366.3638 3308.500488 390.230011 3687.2854 404.241669 4930.682617 440.313934 4339.288574 468.312256 11642.179688 486.322083 412739.15625 504.332703 24945.824219 END IONS BEGIN IONS TITLE=CCMSLIB00013579303 PEPMASS=524.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579303 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579303 SCANS=282 55.05505 1835.003174 56.050247 5106.785645 60.081387 1067.723022 67.055069 5425.055176 67.751846 1039.319702 69.070808 5187.806641 69.515396 1080.258545 79.055084 1521.049683 81.069923 10920.522461 83.08606 2177.3479 85.065346 1926.081909 86.096443 32411.626953 87.044533 1415.266235 93.070633 5435.707031 95.085327 11890.033203 96.530373 1041.373291 97.101723 2870.518555 104.052834 16721.283203 104.107071 9930.123047 104.80854 1134.602173 105.070541 2833.031494 106.051262 1313.598511 107.085503 11104.49707 109.101402 9997.930664 119.086891 6553.083496 121.101288 11179.918945 123.081642 1751.032227 123.118034 6481.379883 125.089615 1250.755737 125.097633 6879.230957 126.021996 23669.724609 131.086426 2433.530762 132.101959 51975.078125 133.033356 13673.147461 133.102798 2566.38916 134.045135 2234.517822 135.116943 11739.379883 137.097046 1249.569214 139.113754 1361.937988 143.063477 1322.705933 145.102982 6301.095703 147.117081 10650.929688 149.095978 9059.40918 149.132736 9329.914062 150.058258 62087.761719 151.063873 2465.605469 151.11377 1753.869751 157.1026 1695.240112 159.11882 6562.325195 161.13266 12044.898438 163.149323 2020.407104 165.091019 16299.632812 166.086838 1263.591553 173.135132 5348.952637 175.112076 1193.631836 175.148041 9871.107422 177.092834 1434.136719 177.12944 1214.552368 177.165695 1238.261353 179.071915 1758.183838 184.028259 1768.80603 184.073547 9968.652344 185.134705 2503.321777 187.150589 1688.149902 189.129089 1561.641479 189.165756 4504.53418 199.151184 5985.354004 201.166916 12511.191406 202.169357 1289.441528 203.144653 1819.985596 203.182007 2212.712402 211.150421 2164.803711 213.166931 2538.554199 215.179138 13207.506836 216.184525 1738.872681 225.166245 1744.568359 227.182022 2516.417236 229.16217 6034.37207 229.196945 1889.048584 232.10199 2820.178711 239.108414 1302.092773 239.182541 2617.688477 243.177307 1477.251221 250.112732 1454.926636 253.197647 1826.494507 255.214447 1518.56958 296.586578 1256.950928 297.224915 2293.806396 321.256165 14848.405273 322.265717 5912.347168 338.161102 1297.610596 339.266907 14921.25 340.277618 5459.969238 341.308411 2049.089844 342.51712 1277.335938 399.294556 1512.959229 400.253265 1500.91687 440.32486 1534.298462 447.350861 3440.540771 488.317902 29930.357422 489.321808 13130.229492 506.328064 15681.21582 507.337494 3880.68335 526.39093 37700.824219 END IONS BEGIN IONS TITLE=CCMSLIB00013579304 PEPMASS=524.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579304 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579304 SCANS=283 55.05505 1835.003174 56.050247 5106.785645 60.081387 1067.723022 67.055069 5425.055176 67.751846 1039.319702 69.070808 5187.806641 69.515396 1080.258545 79.055084 1521.049683 81.069923 10920.522461 83.08606 2177.3479 85.065346 1926.081909 86.096443 32411.626953 87.044533 1415.266235 93.070633 5435.707031 95.085327 11890.033203 96.530373 1041.373291 97.101723 2870.518555 104.052834 16721.283203 104.107071 9930.123047 104.80854 1134.602173 105.070541 2833.031494 106.051262 1313.598511 107.085503 11104.49707 109.101402 9997.930664 119.086891 6553.083496 121.101288 11179.918945 123.081642 1751.032227 123.118034 6481.379883 125.089615 1250.755737 125.097633 6879.230957 126.021996 23669.724609 131.086426 2433.530762 132.101959 51975.078125 133.033356 13673.147461 133.102798 2566.38916 134.045135 2234.517822 135.116943 11739.379883 137.097046 1249.569214 139.113754 1361.937988 143.063477 1322.705933 145.102982 6301.095703 147.117081 10650.929688 149.095978 9059.40918 149.132736 9329.914062 150.058258 62087.761719 151.063873 2465.605469 151.11377 1753.869751 157.1026 1695.240112 159.11882 6562.325195 161.13266 12044.898438 163.149323 2020.407104 165.091019 16299.632812 166.086838 1263.591553 173.135132 5348.952637 175.112076 1193.631836 175.148041 9871.107422 177.092834 1434.136719 177.12944 1214.552368 177.165695 1238.261353 179.071915 1758.183838 184.028259 1768.80603 184.073547 9968.652344 185.134705 2503.321777 187.150589 1688.149902 189.129089 1561.641479 189.165756 4504.53418 199.151184 5985.354004 201.166916 12511.191406 202.169357 1289.441528 203.144653 1819.985596 203.182007 2212.712402 211.150421 2164.803711 213.166931 2538.554199 215.179138 13207.506836 216.184525 1738.872681 225.166245 1744.568359 227.182022 2516.417236 229.16217 6034.37207 229.196945 1889.048584 232.10199 2820.178711 239.108414 1302.092773 239.182541 2617.688477 243.177307 1477.251221 250.112732 1454.926636 253.197647 1826.494507 255.214447 1518.56958 296.586578 1256.950928 297.224915 2293.806396 321.256165 14848.405273 322.265717 5912.347168 338.161102 1297.610596 339.266907 14921.25 340.277618 5459.969238 341.308411 2049.089844 342.51712 1277.335938 399.294556 1512.959229 400.253265 1500.91687 440.32486 1534.298462 447.350861 3440.540771 488.317902 29930.357422 489.321808 13130.229492 506.328064 15681.21582 507.337494 3880.68335 526.39093 37700.824219 END IONS BEGIN IONS TITLE=CCMSLIB00013579305 PEPMASS=528.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579305 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579305 SCANS=284 51.675415 1191.778809 55.054741 11424.478516 57.070381 1911.46228 57.091637 1363.231934 59.772633 1422.441162 62.58131 1759.552124 67.05455 21877.517578 69.070168 16906.119141 79.054329 18817.039062 80.41729 1860.412964 81.070038 80729.125 83.085686 29114.484375 85.064705 11282.239258 91.054108 20475.482422 93.069893 70715.921875 94.615837 1597.372925 95.085571 83249.265625 96.088989 2464.297119 97.064354 2294.572754 97.101051 10919.932617 97.506645 1815.297852 105.069939 56215.78125 107.085564 101664.085938 108.04454 2758.216553 108.089233 3362.141113 109.06485 2355.883789 109.101265 46176.609375 111.080177 2840.089111 111.117134 2094.913574 115.483955 1612.413574 117.069695 3233.514404 119.085526 78448.71875 121.064636 2442.842041 121.101181 107407.734375 122.104454 6510.57666 123.116844 16756.673828 125.096245 15139.897461 129.069733 2020.90625 131.085587 27713.208984 133.101227 103872.71875 134.104477 1948.529541 135.116806 109607.429688 136.02919 3147.607422 136.039352 76978.078125 136.120331 7152.244141 137.095673 6933.146973 137.132263 2196.363037 139.112106 3564.470947 143.085449 10742.927734 145.101257 55933.84375 146.104385 2165.997559 147.080383 2043.081909 147.116867 122855.6875 148.120346 7197.114746 149.096069 13248.777344 149.132538 119138.28125 150.135727 7774.5625 151.111481 10692.855469 152.034409 11149.435547 152.384338 1959.846558 153.12764 1686.834351 154.049911 65649.039062 155.085159 4136.912109 157.101013 18980.925781 159.104385 3362.046143 159.116989 74646.1875 160.120041 2913.459717 161.0961 8430.513672 161.132675 143507.28125 162.135986 6680.87793 163.111755 67152.875 163.1483 46480.964844 164.152298 2197.613281 165.127411 6243.703613 169.100937 12408.789062 171.116226 20689.763672 173.132767 33697.574219 175.112183 40336.242188 175.148239 136362.453125 176.151978 12738.12793 177.127472 116604.679688 177.162231 4084.183594 178.130157 7198.69873 180.029388 9676.724609 183.116745 12246.163086 185.132614 45171.414062 187.112411 6053.192383 187.148407 42014.988281 189.127441 43253.867188 189.163681 60821.007812 190.049637 2127.404541 190.130417 2003.86499 190.16832 2472.164551 191.143143 38386.9375 192.065155 9528.962891 197.132263 17072.242188 199.148346 31350.111328 201.163788 148344.875 202.167114 7008.433105 203.143372 24153.480469 203.179504 21631.837891 205.159607 3502.028809 208.060394 19744.435547 211.148148 35275.992188 212.151459 2390.211426 213.164322 22142.226562 215.143219 7931.202148 215.179657 86928.976562 216.18428 6669.008301 217.158844 23542.503906 217.195007 9783.617188 218.060104 1979.905273 218.081284 56848.847656 218.101044 3547.023193 218.16217 1741.012573 219.174454 2174.571533 225.164352 28277.318359 227.179916 18409.230469 228.182922 2155.495117 229.159058 31282.597656 229.19516 22874.078125 230.197861 2340.625732 231.174545 14357.52832 232.09642 7885.517578 236.091812 195803.21875 237.094925 9111.600586 239.179581 32254.039062 241.195587 15042.210938 242.197464 2081.83667 243.174759 13536.831055 243.210342 26896.837891 245.19104 3558.121582 250.107147 20040.628906 251.178192 2604.799072 253.194901 7552.925293 255.209381 2457.368896 257.190125 32575.001953 262.106445 13425.165039 264.123474 7420.302246 265.194794 11424.227539 274.149323 1898.561523 276.122742 10833.452148 278.138031 6920.12793 279.210541 2716.626465 285.258362 2375.606445 288.12265 3763.862793 290.138763 22760.072266 292.154449 3333.817383 295.242004 17076.945312 297.222778 3590.726318 297.25647 24983.878906 302.137909 11213.592773 304.153748 18188.824219 306.171082 2631.352295 311.23642 3808.905762 311.272064 7034.337891 316.154755 38948.160156 318.170105 13171.408203 321.257629 116058.5 322.260559 11247.043945 328.153046 16599.726562 329.15918 2257.722656 330.17038 31851.449219 331.462463 1920.472534 332.186493 2434.03418 339.268555 200375.953125 340.271484 20845.486328 342.170258 19068.458984 344.185883 12280.640625 356.185333 10182.818359 358.200958 2597.976318 370.201813 9510.03125 372.218353 3328.838135 376.565277 1898.931152 382.200592 13631.772461 384.217102 6991.056641 395.267883 1993.891724 396.215668 2933.770264 410.23349 13817.279297 436.246521 2348.88208 447.346436 13514.084961 448.351288 3618.129883 474.301849 7027.961914 475.305328 2137.474609 492.310883 288570.53125 493.313721 45388.292969 510.319702 9189.056641 528.331726 28255.78125 529.339478 2258.640869 END IONS BEGIN IONS TITLE=CCMSLIB00013579306 PEPMASS=533.31 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579306 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579306 SCANS=285 51.140846 1360.938965 54.364918 1169.755981 55.054764 12384.681641 57.070332 1441.98877 60.08131 2924.882324 60.512306 1417.095459 67.054581 10745.220703 68.586754 1213.764771 69.033821 8992.825195 69.07019 9298.163086 71.049294 1265.489746 76.039528 22390.775391 79.054329 2177.755615 81.070091 36623.050781 83.049324 1368.734253 83.085709 21840.363281 85.028549 103734.976562 85.033676 3678.741455 85.064896 8915.196289 86.032051 5815.523438 91.054222 2443.380615 93.070122 13535.610352 95.085548 43875.570312 97.028114 2883.887451 97.064865 3291.991943 97.101143 15204.429688 99.044067 11455.598633 101.059807 10485.628906 101.941383 1587.160522 105.069794 13445.424805 107.085625 22745.576172 109.101151 28022.777344 110.104576 1670.839233 111.080177 2397.140381 111.116882 3435.008789 113.023224 3709.757812 115.075287 1785.54187 119.08564 16199.74707 121.10125 32786.03125 123.080391 1945.228882 123.116837 12042.766602 125.096169 2971.904053 131.085922 6568.985352 133.10112 19608.732422 135.116806 47621.929688 137.096344 3598.944824 137.132645 1847.990723 141.01799 9573.864258 145.100891 12532.65332 147.116837 36323.015625 149.096451 2039.817261 149.13266 35795.503906 151.112061 6101.274414 157.101135 2301.30127 159.028702 20479.652344 159.116928 16953.226562 161.097275 1727.985474 161.132507 51469.53125 163.111664 6772.120605 163.148376 23186.359375 167.10643 7250.609863 169.101181 2136.495605 171.117004 2497.983398 173.132446 8630.369141 175.111557 3211.917725 175.1483 37292.949219 177.039017 2237.978516 177.127792 6614.674316 177.163849 12387.969727 179.106598 3141.813477 181.122726 22449.75 183.11824 1776.679932 185.132416 2329.026611 187.147873 11369.196289 189.127548 3390.376221 189.163925 23794.279297 190.167816 2130.207764 193.122513 13978.554688 195.138077 19058.568359 195.173691 2999.744873 199.147842 2529.916748 201.163788 45357.613281 201.818359 1477.449097 203.142441 6638.397461 203.179794 19154.197266 205.158646 1621.233521 207.138519 18122.310547 209.153458 3464.394531 211.148895 12349.825195 213.163361 6912.967285 215.17981 43820.578125 216.182465 3120.458496 217.195312 9668.938477 221.153931 18073.074219 225.163986 7092.812012 227.178696 2202.364502 229.158524 8854.072266 229.195206 17743.914062 233.152985 2154.035889 235.170059 6618.952637 239.180649 5879.68457 241.195679 5547.928711 243.172943 3517.947266 243.210739 17462.056641 247.169495 34659.320312 249.185028 3734.787598 257.188538 1684.055176 257.225769 15888.209961 261.058868 2391.503418 261.184204 13780.643555 263.200195 2341.19751 263.237213 1975.368896 265.194031 2454.608154 273.184448 1802.8479 275.200378 25259.298828 275.276672 1543.750366 289.215485 1712.281372 297.204803 7097.884766 298.207642 2617.390869 301.216583 3359.676025 321.257538 48624.265625 322.262787 1950.277954 338.267456 6026.062012 339.237274 1595.648193 339.268433 75265.296875 340.272003 7494.507324 355.263336 15883.879883 356.279785 15195.756836 357.279144 291697.75 358.282074 27075.992188 412.747009 1833.46521 447.347076 10291.78418 497.290375 3603.299805 499.620605 1664.093262 515.298523 16592.205078 532.310547 39671.566406 533.312073 33987.890625 END IONS BEGIN IONS TITLE=CCMSLIB00013579307 PEPMASS=540.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579307 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579307 SCANS=286 53.437496 881.736694 55.055103 2510.80127 56.050381 7097.79541 57.034382 6568.982422 57.070747 1121.640137 59.046822 4418.871094 59.049587 77154.171875 59.061069 1091.346802 60.045483 1587.534424 60.053104 974.828308 67.055 3823.134277 69.070755 6264.087891 70.065804 2460.432373 71.049873 2145.872559 71.086441 1024.186401 71.562737 1312.2323 74.023933 14423.481445 75.026794 8946.617188 79.054779 3759.037354 79.423363 1264.950684 81.070824 14387.929688 83.049973 1493.190552 83.086388 6607.04541 85.065315 2505.271729 85.912514 1161.532593 86.092934 1196.395142 86.097397 7366.728027 91.054726 1257.706421 93.070999 7562.949707 95.085564 14618.483398 97.065643 2353.491943 97.102371 8436.658203 99.081123 2707.654785 102.056 1225.757324 105.071129 7917.265625 105.318115 1164.840332 107.085632 17486.318359 108.012154 1336.597534 109.065788 4631.105957 109.101295 15650.155273 111.081482 2123.951416 113.098175 1243.912598 115.076675 1347.250122 116.072067 2248.924072 117.070908 2411.914795 117.092567 22439.019531 119.085632 10224.057617 120.081879 1474.032593 121.06604 1845.110229 121.101486 12582.319336 121.419868 1340.70105 122.106224 1347.012085 123.045799 1273.8573 123.081184 3852.512939 123.118675 5715.638184 125.09742 2855.494629 126.022141 45006.792969 127.027306 1474.398193 127.076996 1120.434937 127.112701 2118.514648 131.086899 4443.522461 132.103622 8347.429688 133.103226 11826.30957 135.081696 2787.704834 135.118805 13798.40918 137.097885 2284.69751 137.134308 2279.47876 139.077087 2156.86084 139.113373 1582.7323 143.08699 1953.973999 145.101608 17091.199219 146.106781 2286.785889 147.11731 13899.893555 149.02887 5979.549805 149.098602 6415.573242 149.134506 8164.725586 151.113266 2919.002197 152.071701 1521.645752 153.092957 2059.9729 156.067459 1776.464111 157.091843 1248.420166 157.103378 7954.952148 159.116852 17346.248047 160.122162 2289.710449 161.097336 1551.820435 161.132538 11478.021484 163.077591 1685.390869 163.11322 3014.112793 163.149872 1851.559448 165.080948 1582.555786 165.093369 7448.508789 166.040604 3882.345215 166.053406 67518.65625 167.057846 2687.366699 171.119492 9171.131836 173.12146 2170.147949 173.135284 8369.050781 175.113968 2706.380371 175.135208 4548.524902 175.151108 7342.614258 177.12912 2641.857178 183.118607 1951.109497 184.075577 1440.082642 185.135468 8201.763672 187.15123 5418.570312 188.15477 1588.267456 188.850525 1231.689575 189.115051 1455.602417 189.130325 2546.445801 189.166153 1889.815918 191.109024 2308.05542 193.123932 1408.859375 197.134903 1477.796631 199.151566 8130.422363 201.164215 11637.891602 203.148087 1594.260498 203.182159 2099.909912 209.136597 1705.266235 211.149826 2431.998291 211.208954 1338.230225 213.167709 6710.040527 214.172165 1384.063232 215.182861 6689.472168 218.251282 1222.125366 223.152206 1893.752075 227.182877 6051.023438 229.160934 2235.95752 229.198074 1906.39624 231.178101 2342.409668 234.152283 5729.851562 239.183228 1779.647461 241.197815 4635.20752 250.114685 2788.170654 251.182648 2432.24707 253.195602 12167.857422 255.213928 2395.45166 269.192963 2638.459229 277.217346 1637.549561 285.193542 1517.373169 297.224487 1889.340576 321.263672 8120.959473 322.264191 1544.721313 332.324646 1399.057983 339.267914 9668.046875 340.277435 1636.766357 355.271759 1604.333374 379.299927 15746.106445 380.310486 6745.504883 397.316406 1833.614746 440.325409 9426.043945 441.323853 2113.865479 447.347504 9609.407227 458.334442 1731.988037 464.291962 7821.202637 504.314545 33944.246094 505.318817 16582.484375 506.328918 5014.880371 522.327393 8931.989258 523.329834 2397.213867 540.373413 1405.699463 END IONS BEGIN IONS TITLE=CCMSLIB00013579308 PEPMASS=540.371 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3or7_12b-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579308 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579308 SCANS=287 50.068844 623.466064 51.916466 606.195679 58.148926 796.257751 60.044868 1217.127075 60.790749 710.757324 69.07029 1149.272583 71.27713 680.049622 79.717171 893.974792 81.070198 4398.386719 83.085815 1502.995483 85.065063 1626.535156 86.096466 5200.09082 91.054558 736.971802 92.900696 692.341614 93.069939 749.542175 95.085594 4493.863281 95.586212 767.818298 99.967102 729.15094 104.107437 20204.888672 105.403137 799.544006 107.085823 2839.147217 109.101555 4616.023926 118.869179 837.114929 120.081177 25778.1875 121.084717 1243.58606 121.101776 3579.834961 123.116859 899.78418 126.022591 7322.163086 131.085663 1574.641724 133.101624 1377.196045 135.117493 3339.690674 136.076157 15047.102539 137.079102 999.052795 145.101715 1600.137939 146.982437 1180.440186 147.117752 1289.799072 148.133438 978.588562 155.011154 1352.81958 159.117264 1135.607056 161.132324 3864.156982 163.148361 1289.263916 165.054626 12678.523438 166.086319 35073.078125 167.089722 2743.537598 182.081711 24784.253906 183.085648 3514.313232 184.074249 12635.678711 187.149033 1528.347534 201.164093 2943.443604 202.559631 744.1922 203.143082 3002.098389 203.181549 833.053528 203.459274 802.112366 208.017258 794.421936 208.26506 866.984009 211.14978 1108.392456 213.163406 1145.535034 215.180283 3652.208252 225.164398 1015.207214 227.179199 1347.009521 228.099503 4637.050293 229.160294 1083.020142 229.194839 1457.884399 235.677917 786.25824 241.19519 1457.232422 245.19162 880.621887 248.127441 1843.336304 264.269196 1027.352783 265.27243 1431.328369 282.279388 1222.040527 321.257111 6543.348145 323.273712 1901.57251 339.269684 7000.708008 340.273651 1866.225586 341.282074 1090.813599 393.185364 946.101807 417.140808 952.28833 433.057556 935.25 483.247925 1943.732788 486.641235 845.187134 498.655792 959.891479 504.350037 6807.1875 505.350128 1872.430054 519.184875 847.462769 522.358032 1411.931396 523.361633 1374.573364 524.339722 1113.527466 END IONS BEGIN IONS TITLE=CCMSLIB00013579309 PEPMASS=537.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Glutamine conjugated cholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579309 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579309 SCANS=288 52.529884 686.051697 56.050045 1639.390259 57.070393 792.803467 67.054657 3726.372803 69.070343 755.796936 70.065498 8480.021484 72.081154 5026.856445 72.91301 751.550842 73.028687 784.697083 73.885231 767.529724 74.401817 764.942078 75.139 862.459534 77.43235 700.997192 81.070198 6366.380371 83.049416 1209.547729 83.060585 24435.691406 83.085716 1616.952759 83.637833 719.33252 84.044586 35213.046875 84.080956 21154.128906 85.064941 6870.886719 85.084389 955.679138 86.096558 10622.291016 89.604546 920.449341 91.054443 952.697083 93.070099 5139.589355 95.049278 1966.74353 95.085632 7979.199707 101.071175 18007.359375 102.055099 15004.790039 104.0532 1012.026855 105.070145 4163.035645 107.0495 1156.63147 107.085785 7623.509277 109.065247 2079.268799 109.101494 5204.643555 111.080696 3782.216553 116.070969 1316.086548 119.085899 4885.077148 120.081299 3831.187256 121.101532 5493.1875 123.080986 3976.074219 123.117165 3526.258057 125.096535 4108.700684 126.022453 11600.864258 129.055786 1134.882568 129.066284 120049.625 129.102463 8426.736328 130.0504 131810.171875 130.069885 6002.345215 130.086807 7832.25 131.05368 7269.294434 131.086136 4700.857422 132.102509 1056.161743 133.101715 6047.869141 135.0811 1243.078613 135.117386 3584.832275 136.076721 1106.892456 137.060303 5285.962891 137.096802 1935.546631 145.101593 6926.655762 146.104858 1417.507324 147.076859 124639.90625 147.112991 3663.073975 147.117584 4209.756348 148.004333 41556.816406 148.061127 1460.199341 148.074753 931.645508 148.080276 7294.042969 149.096527 2027.223022 151.112411 1064.032593 157.101318 3872.598877 159.117233 7850.353516 160.120163 1644.964722 161.096329 1656.662354 161.132736 6933.78418 163.111908 3517.529053 163.148514 2066.370605 165.091537 833.74054 165.127823 1600.394287 166.086807 1562.318481 166.210938 1084.066284 171.117172 1603.739868 173.096512 1205.542725 173.133118 5970.348633 175.112183 4239.554688 175.148849 5284.192383 177.127716 4637.92627 180.102417 5275.914551 183.117386 1581.558105 185.133224 5841.024902 187.113419 1049.69812 187.148804 1791.964478 188.071198 914.603394 189.128265 1831.014038 189.164948 1237.286743 191.143921 1640.546631 199.149139 5775.160156 201.164658 1781.143066 209.13327 5849.665039 211.149033 5226.153809 212.152252 971.713379 213.164642 4376.702637 223.148087 1870.34436 225.164139 2048.419922 227.143005 1533.49353 227.179337 1247.894165 229.117752 1061.571533 229.159149 1785.971313 236.092667 1313.445679 237.1642 1978.213989 239.179642 1628.840454 241.158051 1241.133667 243.175461 965.575378 249.163376 1274.024048 253.195557 1279.314697 255.17424 1070.156616 255.211594 995.473694 263.138824 901.567749 263.180389 1056.14978 271.205811 1178.183472 279.210846 1008.072083 291.158966 1391.136841 301.155273 4207.653809 303.169586 1549.654175 309.258209 1385.095215 319.242462 13387.614258 320.245544 3274.113037 324.12442 1211.783325 337.253143 20870.939453 338.256714 5473.51416 355.263641 7637.734375 356.266602 1567.10144 377.246552 1099.756836 395.255371 1812.1698 413.266296 1218.347534 414.166534 1189.245361 447.347595 1234.806519 480.498108 966.090149 483.322876 7653.937988 484.251282 1394.593384 484.307678 4879.943848 501.333282 15646.007812 501.368317 1585.090088 502.261292 1180.827515 502.338684 6724.433594 502.369812 1088.485596 519.344727 7912.57373 519.380127 2440.181885 520.269531 1313.347412 520.349915 3502.023682 537.3573 1643.574463 537.391602 7981.799805 538.283325 1370.100952 538.394653 4261.055176 551.649475 1033.965942 END IONS BEGIN IONS TITLE=CCMSLIB00013579310 PEPMASS=533.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 124.0304; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 10C, 4H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579310 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579310 SCANS=289 55.054859 5587.744629 56.064953 909.742554 56.126751 909.986877 56.420517 1171.552979 59.049725 7954.145996 67.05471 5838.147949 69.033913 2752.045654 69.070351 4800.98877 71.049591 8879.826172 75.61657 1253.096191 79.054459 2220.518555 81.07003 15485.196289 83.0494 7467.235352 83.085823 2460.533691 84.080994 2097.418213 85.028717 1993.868652 85.065041 9633.092773 85.483452 1068.502197 87.044205 4821.719727 89.059944 12304.069336 91.054329 2799.766846 93.07003 10922.787109 95.0494 10696.214844 95.085609 15897.299805 97.064911 7366.525391 97.101212 2223.431396 99.044304 11016.036133 99.080482 5380.223633 101.059761 2207.338135 105.069786 8885.265625 107.04879 1634.762085 107.085541 16877.023438 108.089172 1537.278442 109.064873 10062.479492 109.101334 16118.029297 110.104698 1673.374634 111.043976 1950.063232 111.080551 6983.324707 113.059784 2454.580078 113.279083 1133.831543 115.039078 1129.935547 117.070015 2007.959473 118.086296 2945.653564 119.085495 12476.966797 120.089256 2080.822754 121.065025 1975.56897 121.101227 13982.386719 123.080574 12583.652344 123.117081 5093.312012 125.059868 4973.600098 125.096085 14921.501953 126.022049 36736.539062 127.075562 2868.63623 127.111732 7222.505371 129.091064 1517.017578 131.085663 8217.77832 133.086365 2847.187988 133.101135 12047.642578 135.080688 7012.201172 135.11705 10854.558594 137.096252 7641.019531 139.075882 5037.466309 139.111832 1744.507568 141.091095 6406.45459 143.085846 2615.391602 143.106934 6901.695312 145.101349 8482.719727 147.080231 2981.851562 147.11673 10228.957031 148.004868 2112.316406 149.096191 11557.258789 149.132553 6523.176758 151.075394 2860.191406 151.111801 5276.258301 153.091248 6581.091309 155.070541 1867.056274 155.085617 1882.528809 155.106827 5565.920898 157.101166 8858.838867 159.080765 2506.872803 159.117004 10332.734375 161.096603 5632.07666 161.132599 7552.400879 162.135529 1960.215942 163.0755 2037.71582 163.111923 6495.400391 163.148178 4742.783691 165.091202 8666.681641 165.127975 1688.347778 167.106781 4557.589355 169.086777 1992.973267 169.101318 2400.856445 171.117142 5670.654785 173.096039 5045.780273 173.133011 6655.657715 175.112076 6761.375 175.148315 6409.15918 177.090424 1963.554688 177.128006 1503.363159 179.107208 4564.473633 181.085724 2415.999756 181.12294 1799.563232 183.101624 2146.6604 183.117096 1800.083618 185.132797 6562.635254 187.111801 2904.117188 187.148041 7405.666016 189.091873 1447.387329 189.111801 1744.511108 189.127609 2010.55481 189.164017 1917.5896 190.856323 1419.815186 191.070526 1234.406616 191.107101 2540.66626 191.143845 1811.911011 195.1017 1292.548462 196.02742 8467.865234 197.132782 2644.972168 199.148575 6962.174316 201.127853 1628.053711 201.164093 6515.165527 203.142975 3040.842285 203.180496 2558.181152 205.123779 2228.572266 205.159531 1396.543945 207.138718 3020.823975 208.064026 13897.561523 209.134369 2816.124512 209.153976 1991.818115 211.149826 1493.012451 213.128189 1707.996216 213.163803 6109.064453 215.14299 2005.337036 215.179932 2632.110107 217.158783 2766.133789 221.116135 1534.229004 225.163544 1541.799194 227.126953 2441.758789 227.180328 1863.562622 229.159897 2554.745361 233.116486 1992.837036 239.18129 1659.200684 241.195694 2169.537109 248.092331 1349.652344 253.195923 4038.948242 255.210648 8048.614746 257.22699 2413.20752 274.110291 4555.90918 276.089294 1738.163574 285.256836 2785.389404 295.240662 1821.585205 312.127319 1304.251587 319.243378 4625.291992 337.25354 16304.719727 338.255554 4541.518555 341.507172 1316.769287 356.228546 10272.413086 357.23941 7950.749023 414.298462 1778.008789 416.30481 1831.16748 447.347656 1761.187988 462.267578 25158.556641 463.273163 8822.914062 479.283936 1632.674805 480.278015 23861.78125 481.283539 5013.503418 498.290283 6747.37793 532.259827 2777.62793 533.26355 9405.296875 534.325378 1578.105835 END IONS BEGIN IONS TITLE=CCMSLIB00013579311 PEPMASS=747.556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 338.2612; sirius atomic difference: 24C, 34H, 1O; buddy atomic difference: 24C, 34H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579311 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579311 SCANS=290 74.203506 2274.918213 74.92717 1858.045166 77.860481 2002.513428 81.069984 7500.801758 83.085503 3983.868164 91.906425 2499.9104 93.069702 2479.821045 95.085594 2775.637695 104.116188 1849.952271 105.069672 3272.447266 107.085625 6184.05127 113.361916 2019.655273 117.069496 2227.756836 121.100693 5051.72168 135.116516 3999.554688 143.181152 2312.744385 143.894287 2181.2854 145.101364 4382.232422 147.080124 2327.682617 147.116608 7735.938965 149.131943 6184.034668 159.116898 5225.425781 161.132187 3009.921875 163.148254 2705.244141 173.09491 2474.290771 187.148514 3096.515625 199.146469 2855.067871 201.164505 2966.94873 209.131943 3386.477783 213.163147 4819.926758 215.179199 5897.290527 227.144104 3064.568604 245.152695 4088.378418 245.684906 2459.230225 259.388153 2503.659912 299.753754 2187.92627 309.257935 18694.660156 319.243988 2470.536865 337.251862 16136.102539 355.262787 38619.386719 357.279266 15715.106445 373.272461 7364.910156 533.819275 2404.980713 729.544373 4145.135742 END IONS BEGIN IONS TITLE=CCMSLIB00013579312 PEPMASS=528.369 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 119.0745; sirius atomic difference: 8C, 9H, 1N; buddy atomic difference: 8C, 9H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579312 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579312 SCANS=291 77.039146 7668.643555 79.054741 16709.226562 81.034142 3937.170654 81.070503 63302.613281 83.086052 14267.841797 84.08149 6825.621094 85.065308 31447.398438 86.096924 6552.933105 87.04451 19803.818359 91.054962 52747.132812 93.070465 95131.648438 95.049744 25882.525391 95.080826 6269.269043 95.086136 57489.59375 97.065208 11528.436523 97.101738 9072.738281 99.044502 3599.604492 99.080978 5693.702148 100.076279 47721.886719 103.054764 35594.847656 103.968849 4504.330078 105.054466 3816.041992 105.070374 60346.144531 107.085953 59654.46875 109.064919 6047.374512 109.101715 36563.660156 111.044182 4316.642578 111.080841 9023.261719 116.070847 11383.574219 117.070419 11932.658203 119.085953 55430.480469 120.081429 6845.042969 121.06514 1859159.5 121.101204 61598.171875 123.117172 11617.177734 125.096649 15228.792969 127.074959 4104.933105 129.069702 7386.566895 131.085587 47590.195312 133.101318 56131.601562 134.096786 11523.378906 135.08049 7611.738281 135.11705 41712.425781 136.076019 38315.699219 137.096573 7683.727051 138.091522 866044.5625 139.111801 8491.867188 142.077423 4683.181152 143.085236 20312.890625 145.085693 4485.056641 145.089096 5717.575684 145.101395 73101.28125 147.08017 4684.046875 147.116974 91225.40625 149.096512 10203.083008 149.132294 31692.765625 151.111969 11853.860352 153.09166 6901.734375 154.12204 5585.976562 155.08551 10275.62207 157.101303 41258.671875 159.116959 176378.515625 161.096909 6857.811035 161.132629 153524.109375 162.09137 5963.262207 163.111862 38737.890625 163.148285 14434.624023 164.071136 17776.101562 165.09053 4622.717285 165.127853 13726.75 169.101303 15124.355469 171.116867 40735.503906 173.132416 75035.484375 175.111618 32841.261719 175.148148 58770.535156 176.107315 10760.773438 177.127396 49467.859375 181.101349 7067.841797 183.116348 21777.992188 185.09668 9240.408203 185.132812 77267.460938 187.112244 15295.943359 187.148285 34360.828125 189.112259 8130.699707 189.126968 34131.152344 189.164566 13655.131836 191.143402 27569.837891 192.102615 13225.84082 192.13942 5672.802734 193.122757 6164.152832 195.11734 14223.953125 197.13295 25970.6875 198.150146 5917.296875 199.1483 93853.617188 199.165665 6414.717773 201.127457 5353.01709 201.164398 16658.552734 203.143341 17716.318359 203.178574 5212.884277 206.116684 6284.875977 209.132874 46134.3125 211.13208 3808.085693 211.148758 26356.837891 213.128082 13629.567383 213.163956 74753.226562 215.143402 15606.543945 215.179413 9810.06543 217.158005 18365.427734 218.116104 5031.253418 220.133408 205715.984375 223.148056 29714.212891 224.12796 6210.568359 225.163269 25269.619141 227.143723 44290.996094 227.179306 44573.074219 229.158997 17244.566406 231.174393 13721.716797 234.149094 16482.896484 235.148041 7922.422852 237.1651 21717.734375 239.18074 19139.345703 241.159607 23439.525391 241.194534 28304.830078 242.137909 6448.782227 243.175705 8978.734375 246.149536 10452.074219 248.165161 10657.683594 249.164139 9162.436523 251.179657 7363.576172 253.16008 5877.233887 253.195389 15234.6875 254.207153 4400.981445 255.174973 16219.373047 255.210556 5681.567871 257.190125 19415.941406 260.164032 19764.714844 262.181091 8025.456055 263.18042 17161.664062 269.191376 5066.734375 271.205231 5684.492188 272.165588 5614.221191 274.180542 16046.300781 276.196686 5359.177246 277.195312 8633.981445 279.210083 4634.866211 280.22821 5659.92041 281.188751 7387.414062 283.244171 4378.476562 286.180206 20103.021484 288.195374 17908.089844 290.212372 8573.15625 291.212646 5165.327637 293.225342 11822.814453 295.208191 8174.512695 295.242035 42263.300781 297.220154 4669.126953 300.195892 76491.15625 302.212341 24590.423828 304.224365 4497.762695 309.257385 12051.00293 312.196045 38191.304688 314.211273 44547.726562 316.228333 7337.924316 319.241943 113682.28125 319.27948 6566.947266 326.210938 29929.761719 328.228302 15964.185547 337.252655 221765.0 340.226807 6767.312988 352.226898 10452.602539 354.243378 5692.496094 355.263031 33266.75 356.209381 7216.261719 364.227325 12256.558594 366.243835 12412.219727 368.260895 6638.118652 378.242371 10631.976562 380.25827 10849.724609 381.314453 5775.02002 394.275146 35999.160156 408.287628 7222.975586 411.288422 6106.153809 412.283203 12789.479492 420.296448 6168.705566 432.289246 8256.783203 446.23233 6022.837402 462.339203 13380.007812 463.240082 6370.763672 464.241211 19460.777344 464.348572 5276.300293 474.337097 588891.0625 481.245544 5478.157715 482.251801 16825.667969 492.347626 527899.0 494.494598 5199.816406 500.356934 23216.84375 510.24646 4480.497559 510.282593 5272.918457 510.358307 250822.65625 528.372253 304600.25 END IONS BEGIN IONS TITLE=CCMSLIB00013579313 PEPMASS=466.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0211; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00005738625, Massbank:RP007403 Glycohyocholic acid|AM022340|2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579313 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579313 SCANS=292 53.006523 1834.850952 55.01841 2130.705811 55.054752 31976.015625 55.192036 1720.232544 56.117397 2287.804199 57.034096 4149.720215 57.070404 18451.244141 59.049717 3684.932129 60.044918 1718.303345 67.05468 64737.378906 68.05825 2777.445557 69.033913 36479.367188 69.070274 29892.537109 70.065491 2113.900635 71.049515 11809.925781 71.08606 2098.848877 74.09687 2455.25 76.039627 1252801.875 77.042908 27134.664062 79.054512 27518.128906 81.070129 143465.375 81.570908 1989.964844 82.073364 10824.055664 83.049385 21768.912109 83.085785 39136.390625 84.0448 2277.894775 84.081001 2517.769531 84.088974 3563.68457 85.028587 5501.009277 85.06498 149824.015625 86.068146 3492.478027 87.044373 9791.618164 89.059738 13201.442383 91.054298 31819.041016 92.057343 2100.780762 93.070007 85087.0 94.07338 5229.98877 95.049187 17550.398438 95.085632 140257.125 96.089142 16032.00293 97.064919 17774.474609 97.101204 41342.476562 99.044182 12624.500977 99.080505 14917.648438 101.059654 11367.452148 101.07135 2340.500732 105.069984 93919.257812 106.073311 11234.612305 107.049393 13497.326172 107.085632 130299.757812 108.088974 11028.097656 109.065086 21644.892578 109.094109 4979.938965 109.101311 127764.984375 110.104591 11103.765625 111.080559 20877.457031 112.075699 10876.777344 113.059967 9001.820312 113.095695 3127.428711 114.055046 3391.390137 114.091164 2744.193604 117.069572 20638.876953 119.08567 99508.539062 120.088844 11511.136719 121.064903 166093.015625 121.10125 113576.460938 122.06823 18906.544922 122.104691 18551.060547 123.080498 56217.226562 123.11692 55794.730469 124.084473 4173.782715 125.059807 3310.387451 125.096268 69265.390625 126.022125 61791.378906 126.09951 4543.862793 127.026093 2871.285645 127.075676 9930.696289 127.111572 8570.605469 128.017639 16294.458984 129.069656 15381.163086 130.049896 12743.72168 131.085617 76845.914062 132.088943 4753.811035 133.064728 9266.650391 133.085953 4302.270996 133.101273 129662.71875 134.104446 17651.021484 135.080734 24599.244141 135.116852 111652.085938 136.084198 2875.769775 136.120529 15354.597656 137.060196 7820.152832 137.09613 39838.714844 137.132523 4460.640625 138.091385 4933.526367 139.075577 5408.946777 139.112 13490.025391 141.069763 3393.452148 141.091019 4354.404297 143.085693 39916.558594 143.10643 8304.799805 144.089493 2154.084473 145.065674 2749.077637 145.101273 129924.96875 146.104919 14157.724609 147.0802 11077.948242 147.116928 265597.71875 148.060257 3930.085205 148.120438 30050.275391 149.096268 33122.289062 149.132584 94119.734375 150.100174 3050.595459 150.135818 14829.414062 151.075577 10147.014648 151.111816 45841.601562 153.090958 5121.246094 153.127853 9107.111328 155.071259 7164.782715 155.085648 32593.587891 155.106934 5169.726074 156.065475 40447.835938 156.088791 3389.597412 156.380508 2880.066162 157.069 2409.071533 157.10141 80571.875 157.113556 4443.556152 158.081421 210848.046875 158.104095 9663.103516 159.084717 16525.505859 159.117065 396152.09375 160.120346 55472.042969 161.096558 24061.617188 161.13269 368616.40625 162.136261 58492.902344 163.075516 3551.875244 163.111816 78388.328125 163.148346 36198.351562 164.115448 10360.670898 164.152435 3428.588135 165.090759 9318.669922 165.12764 26156.734375 167.070404 3085.083984 167.085281 5495.437988 169.101349 28561.113281 169.122971 3274.474854 171.101334 7642.720703 171.116699 64311.359375 172.096848 3557.725098 172.120392 8737.99707 173.096329 33305.082031 173.132568 184366.484375 174.136169 25703.486328 175.112106 94489.007812 175.148285 120684.226562 175.163651 2686.155518 176.11554 10349.168945 176.15155 21755.851562 177.091324 2822.826904 177.127441 65768.914062 177.162857 3812.494873 178.131134 11366.65625 179.143158 3966.566406 180.10202 100923.546875 181.102951 27553.265625 181.120819 4213.317383 182.104691 4285.756348 183.101685 4135.447754 183.11702 49569.425781 184.096725 4322.314453 184.120041 2392.247803 185.096634 10237.749023 185.132568 154108.859375 186.112564 2813.78418 186.1362 22243.273438 187.096054 9721.24707 187.111908 32454.849609 187.148422 61577.242188 188.151733 9032.900391 189.09465 3181.304688 189.112045 28183.462891 189.127686 75172.101562 189.16362 27552.619141 190.130402 10521.208008 190.167099 11125.515625 191.106766 8992.436523 191.143311 39208.609375 192.146347 4712.919434 193.122452 5282.037598 193.159454 4853.068848 195.117447 35990.929688 195.135223 4684.28418 196.120163 3000.369873 197.132629 70873.234375 198.112701 8715.068359 198.135498 4470.373535 199.111801 10357.347656 199.148193 179146.21875 200.151825 28962.460938 201.127396 29404.060547 201.163788 60953.65625 202.131119 3467.755859 202.166626 21446.958984 203.143417 36501.207031 203.18042 16340.145508 204.146622 2816.51001 204.18161 3366.755371 205.123367 3233.343994 205.158615 3640.184326 207.11821 4181.33252 207.137909 8011.172363 208.064316 14382.044922 209.066559 2377.225586 209.113052 4680.221191 209.132889 113113.75 210.115082 3287.291016 210.136307 23267.484375 211.129532 4603.092773 211.148392 102516.320312 211.168854 3351.672852 212.130447 7484.57959 212.151871 19911.431641 213.128769 37328.746094 213.163818 126060.492188 214.133224 2860.322266 214.167465 27527.34375 215.128464 2533.245361 215.144562 32719.849609 215.179184 44001.773438 216.148224 2793.147949 216.18309 14233.231445 217.1595 30526.46875 217.194077 4226.057129 218.164124 2337.050781 219.17511 4374.304199 221.133026 4752.48291 223.148727 79960.3125 224.128601 11590.452148 224.152802 18315.275391 225.164276 59207.957031 226.144272 13310.436523 226.167587 8794.1875 226.334045 3459.992188 227.12706 26256.416016 227.146088 82916.265625 227.179214 60236.066406 228.146408 11185.196289 228.183075 11093.079102 229.158997 45793.789062 229.19397 6787.277344 230.162811 9798.076172 230.199722 3161.249268 231.138992 3288.248779 231.173752 17789.255859 233.153519 3315.064697 233.596848 2194.054199 235.14856 10456.222656 237.164322 64007.023438 238.143875 34181.226562 238.16806 13307.62793 239.145142 9740.825195 239.179962 39215.0 240.159744 4072.415039 240.183182 9253.866211 241.15918 57543.402344 241.195023 31260.691406 242.161316 5047.964844 243.174362 13196.345703 245.137314 33642.992188 245.190506 8874.928711 247.169556 3214.111816 249.164398 30233.1875 250.143829 28469.984375 250.168182 7347.159668 251.125702 17728.228516 251.150436 2614.539307 251.180481 32160.167969 252.159088 22051.716797 252.186386 17063.814453 253.163116 3209.511475 253.167374 3835.324219 253.194855 44060.058594 254.200638 13534.508789 255.17453 41112.171875 255.211548 16765.666016 256.176758 2518.305176 256.216095 3378.45166 257.189362 16214.394531 259.16806 5101.758789 261.168091 2795.033447 263.179535 43417.457031 264.15921 30184.349609 264.182434 4052.471924 265.194733 11891.756836 266.1745 3399.716064 267.17392 15836.944336 267.209808 4792.809082 269.188904 23969.197266 270.195648 10781.587891 271.205353 15604.222656 272.20874 3154.888428 273.220825 3365.512939 277.1315 3782.942383 277.193604 22243.230469 278.173737 3035.07666 278.2005 3172.52124 279.210114 13725.288086 280.189484 30178.537109 280.819122 2663.45874 281.190643 25899.833984 281.222107 6691.260254 283.206177 2983.708496 283.240906 2748.911865 285.184784 3076.385986 290.175049 3289.285156 291.210632 23617.683594 292.188843 4506.442383 293.059753 5045.074707 293.227112 21912.953125 294.232422 4271.228516 295.205505 15664.681641 295.241791 43956.765625 296.244629 3943.700928 302.173798 4500.237305 304.190399 11126.655273 307.241455 14341.945312 309.221283 18682.451172 309.257294 76707.453125 310.228546 3243.222412 310.260803 13556.503906 311.237579 2997.156006 316.188141 2580.872314 319.242004 366492.4375 320.245331 104078.429688 321.258179 4541.686523 322.261749 9569.955078 325.251617 23058.666016 326.254181 3459.911865 327.269531 9012.297852 328.271179 2664.419678 330.209869 2849.977783 331.224548 3747.147705 332.221832 5023.483398 333.221893 3015.121582 335.235138 2607.513672 336.24054 3432.306641 337.252502 659436.875 338.255829 182778.03125 339.268555 8258.617188 340.27179 14780.149414 343.202393 3132.595947 351.229889 3377.743896 352.212402 16034.599609 355.26355 317763.09375 356.222168 3024.215576 356.266632 93625.351562 357.190186 9213.112305 366.278107 4409.714844 369.242798 22728.587891 373.274109 25039.050781 374.2771 4158.126953 375.268829 4419.551758 384.210754 2627.563721 384.291351 9140.095703 393.279358 9072.126953 394.276947 10642.500977 395.296326 2799.343994 400.2854 30089.146484 401.288757 9983.438477 402.298645 3837.802979 411.29187 19409.585938 412.285095 456415.84375 413.289703 148819.171875 429.296356 12650.024414 430.295593 835998.4375 431.300293 256921.546875 432.265076 3173.556641 447.353851 24274.787109 448.304535 63447.144531 448.356232 4276.645508 449.309021 23465.097656 465.229034 3137.845947 465.292816 17666.421875 466.315186 22030.599609 467.212311 3201.825928 467.273956 12026.848633 END IONS BEGIN IONS TITLE=CCMSLIB00013579314 PEPMASS=480.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Ala-aMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579314 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579314 SCANS=293 79.054939 23868.951172 81.034195 11876.296875 81.070625 69265.085938 83.049866 10320.208008 83.086182 19676.859375 84.081367 15187.452148 84.725868 3776.125 85.029175 4730.706543 85.06546 38568.496094 86.097115 12502.370117 87.044968 4199.839844 88.039871 5855.118164 89.060493 4111.050781 90.055595 644713.75 91.054909 29966.880859 93.070412 53584.199219 95.049713 12883.306641 95.086105 57964.453125 97.028671 6321.991699 97.065392 7782.419434 97.101921 22410.140625 99.044746 7723.338867 99.081276 22835.96875 104.107498 37503.65625 105.03376 4221.646484 105.070473 48480.546875 105.110786 7907.477051 106.853821 3433.553467 107.049866 8248.05957 107.079407 6478.228027 107.08606 74986.695312 109.065224 7530.271484 109.101646 68295.460938 110.071648 13294.222656 110.104805 4414.657715 111.0448 5385.723633 115.039268 7605.29248 116.071136 12838.641602 117.070099 17891.929688 119.086014 57648.074219 121.065147 10864.056641 121.101585 88537.015625 122.071754 11170.566406 123.080872 17986.273438 123.11747 17853.072266 125.096367 35680.496094 126.022171 34915.664062 126.091293 8747.052734 128.062103 4047.00708 129.070343 11341.245117 131.085815 49542.148438 133.10141 91530.054688 135.080597 13222.462891 135.117096 40631.621094 137.060089 7765.834961 137.095978 19116.767578 138.052811 10315.745117 139.074783 4546.689941 139.111893 20638.810547 141.069687 5206.185059 143.085663 25631.277344 145.10141 59631.199219 147.117096 82105.40625 148.003891 30777.769531 149.09642 43535.320312 149.132584 29610.21875 151.112 61825.734375 151.719009 3549.876221 152.056747 23654.248047 152.10643 4361.949219 153.091309 7631.125 153.126755 4032.518311 155.085831 13733.719727 155.106567 29070.623047 156.077774 8002.123535 157.101089 37319.023438 159.080612 9772.219727 159.116943 122848.867188 161.096497 22566.498047 161.132629 112944.140625 163.111786 40532.203125 163.147964 9440.40332 165.127487 13026.958984 166.086349 6192.129395 167.09285 29587.818359 167.106842 55218.148438 168.065796 5077.488281 168.097214 6757.519531 169.100754 17690.4375 169.122314 13716.313477 170.081131 6801.388672 171.102356 5937.408691 171.117264 28439.357422 172.096878 66969.554688 173.117523 61664.636719 173.132874 61082.617188 175.11203 53374.890625 175.147934 47350.441406 177.091324 24956.453125 177.127258 36348.886719 179.107132 18535.300781 179.143356 10290.154297 181.101273 10776.579102 183.117218 17502.007812 184.073685 12607.570312 185.09845 6294.885254 185.117523 29186.410156 185.132874 49633.71875 187.112137 9853.71582 187.14827 25548.515625 189.091049 5131.293945 189.113846 22524.152344 189.124863 21524.773438 189.164001 6511.759766 191.10672 3395.720215 191.143539 17221.601562 193.122559 10969.010742 195.10144 25504.029297 195.117523 11847.176758 195.137817 28373.912109 197.116959 8584.5 197.132751 27347.105469 199.148331 89765.390625 201.127228 9942.101562 201.164276 19547.488281 203.106873 15778.890625 203.126099 6176.58252 203.142914 13215.804688 208.064072 10173.493164 209.114822 6027.354492 209.13269 74568.554688 209.151077 7076.072266 211.132767 8821.938477 211.149261 47294.070312 213.110931 28048.642578 213.129028 7798.035645 213.147568 12068.926758 213.164825 62630.117188 215.12674 30557.177734 215.144333 9097.196289 215.17955 17245.986328 217.15889 10458.132812 217.194412 3850.958252 221.116669 20227.494141 223.148346 41589.269531 225.164734 32881.265625 226.143021 5210.56543 227.143829 48166.648438 227.17868 38315.164062 229.159149 28697.085938 231.122421 7584.76416 231.174774 9795.519531 235.107681 4248.282715 235.149704 8088.916016 237.165009 31001.789062 238.14389 4192.454102 239.126495 27943.505859 239.180511 22919.855469 241.158417 25053.115234 241.195328 23614.302734 243.174194 11170.336914 245.189743 5516.856934 249.165985 18451.751953 251.180634 17782.771484 252.159332 20732.976562 252.18486 7283.918457 253.15802 4412.94043 253.194962 11280.259766 254.201584 4256.290039 255.176208 16477.621094 255.210617 7315.155762 257.138672 10549.635742 257.190216 13238.195312 259.204651 7749.004883 263.180023 26472.611328 264.15976 14141.136719 265.195068 6169.835938 266.174988 10803.417969 267.175049 5935.287109 269.18985 11577.943359 270.197327 4986.518066 273.132843 89338.375 277.193909 14784.286133 277.219788 32430.001953 278.175751 22783.105469 279.210785 7380.115234 280.189941 3639.789062 281.189911 15445.775391 281.22229 4027.700195 286.141937 15005.320312 287.14798 15796.092773 290.175873 6659.912598 291.157867 6035.955566 291.209839 6317.835449 293.224274 10346.330078 295.200958 6631.317871 295.239685 16578.982422 304.191437 6982.258789 307.243683 8542.209961 308.221893 7256.700684 309.221954 6934.311523 309.257446 37059.820312 318.20813 6598.635254 319.242462 226782.015625 325.252441 15710.205078 327.193756 24271.96875 327.26535 4970.087402 334.238495 4962.337891 337.253052 427482.84375 346.237854 15884.457031 348.215057 4538.119629 348.252716 7310.552246 355.26355 94324.695312 367.170807 8624.725586 373.275513 7368.000977 380.294312 6096.003418 381.223846 8514.206055 383.193542 32128.068359 398.307648 10351.386719 408.290741 10247.96875 409.220428 22184.523438 409.270264 8959.736328 414.299561 19227.958984 426.300659 371899.4375 427.231567 41837.164062 427.283325 7303.320312 434.195526 8293.717773 444.311981 311552.21875 445.238586 4471.883789 459.670654 5144.779785 462.263306 73364.289062 462.320709 21149.363281 480.251404 151935.5 480.315704 92503.898438 480.415436 9631.661133 480.434326 4491.646484 END IONS BEGIN IONS TITLE=CCMSLIB00013579315 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0057; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00005465657, 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579315 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579315 SCANS=294 52.438213 6096.248535 53.099792 4485.822754 53.880329 4093.040283 55.054585 55257.867188 57.070156 5940.029785 63.010956 5137.796387 64.939873 5155.121094 65.347549 5643.910645 66.797813 5685.399902 67.054535 93282.476562 69.070038 47855.753906 71.04921 8940.609375 72.136909 4978.30957 79.054352 68401.632812 80.964188 6786.106445 81.065025 12645.208008 81.069916 356940.09375 82.07312 28366.462891 83.049141 23360.822266 83.085571 63111.0 85.064774 296938.46875 86.067879 11921.802734 86.096298 33226.316406 91.054222 64695.324219 93.069771 233075.1875 94.073303 7475.041504 95.085365 388272.28125 96.088638 34552.738281 97.064728 25881.552734 97.101135 36150.941406 99.080338 14704.357422 105.069817 344703.15625 106.073097 27544.833984 107.049126 8434.163086 107.085426 359187.15625 108.011246 245205.015625 108.088684 34482.25 109.064568 28746.173828 109.101151 275885.25 109.499931 6615.693359 110.104378 10494.837891 111.080566 53273.261719 111.11647 7716.019043 115.490196 6073.37793 117.070122 71637.710938 119.085579 310072.6875 120.088821 33563.773438 121.064812 7519.268066 121.101181 388181.21875 122.1045 37610.574219 123.080406 227024.03125 123.116676 154139.078125 124.083725 22953.457031 124.120636 11029.550781 125.096169 134669.09375 126.021965 9738618.0 127.026436 188793.3125 128.017609 290848.75 128.026108 30736.230469 129.069962 31672.392578 131.085602 254393.765625 131.095016 12404.926758 132.089157 27152.824219 133.101242 376288.8125 134.104767 48392.121094 135.080414 42630.558594 135.116837 328402.84375 136.120178 34931.914062 137.096222 124488.265625 137.132294 6940.856934 138.099121 8308.167969 139.111649 13624.569336 141.070175 9698.71582 143.085358 120435.601562 144.089233 11035.067383 145.101196 420857.40625 146.104477 35808.320312 147.116791 669540.25 148.120483 93369.15625 149.096237 90970.054688 149.132446 267656.8125 149.141571 7038.412109 150.099579 9752.699219 150.135513 29631.814453 151.111664 90489.382812 152.114883 9190.629883 153.127609 8625.383789 155.085342 73082.179688 157.101059 244378.0 158.104523 14336.94043 159.116684 1118181.75 160.119873 148709.203125 161.096451 62809.925781 161.132278 1085303.5 162.135452 146578.375 163.111649 212990.71875 163.148346 74450.507812 164.037811 29775.310547 164.115021 11645.798828 165.12706 59560.835938 167.086121 7677.820312 169.101044 105690.195312 170.104645 9970.019531 171.116852 186760.875 172.120193 13764.150391 173.097336 12146.074219 173.132416 507027.125 174.136322 72641.007812 175.111755 273068.25 175.148026 461965.4375 176.115387 31891.871094 176.151474 66827.164062 177.127304 289249.1875 178.130661 41390.011719 179.143311 11543.412109 180.032349 24835.662109 181.10173 50958.515625 183.116608 126434.28125 184.121506 11342.785156 185.09642 35972.03125 185.132446 406450.625 186.135681 54222.089844 187.111816 57998.863281 187.148041 202618.71875 188.151703 33386.40625 189.127243 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536.234802 9096.950195 END IONS BEGIN IONS TITLE=CCMSLIB00013579316 PEPMASS=522.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Ile/Leu-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579316 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579316 SCANS=295 55.054718 14210.988281 57.070324 3138.213867 57.54554 1352.032593 63.310555 1277.893799 67.054543 14628.725586 69.070244 14154.558594 70.065468 3399.651855 71.049446 5411.840332 71.085777 3291.584229 72.081108 5659.148438 75.026527 1485.997681 79.054428 6954.328125 81.069984 43482.878906 81.180267 1541.47522 83.049011 1580.252075 83.060364 1481.113647 83.085541 9844.737305 84.044533 3305.099854 84.080673 2110.137207 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31227.4375 214.167191 6295.509277 215.144989 11025.381836 215.179169 11181.748047 216.18277 2085.734131 217.158432 8563.171875 219.174362 2885.495117 223.148392 18816.572266 224.151566 2834.409668 225.16333 13321.120117 226.167725 2721.834473 227.143494 20782.15625 227.178894 22897.742188 228.146759 2622.142822 228.181885 2375.837402 229.158859 14039.9375 231.173157 6217.609375 237.164291 10734.901367 239.179382 15915.959961 240.182892 2193.239258 241.158112 9539.207031 241.195404 14409.356445 242.199875 2984.63501 243.173813 7769.897461 245.18924 3080.814209 248.093674 1481.836304 249.163834 7057.411621 250.110428 7661.648926 250.169205 1965.980835 251.178986 9531.209961 252.183044 2070.489746 253.195282 22079.453125 254.198349 7892.725098 255.173218 6543.584961 255.209564 7947.851074 257.189575 7595.85498 258.191254 1735.243408 263.17868 9608.102539 265.19455 1951.625732 267.209442 2910.652832 269.189056 9419.317383 270.196442 2957.11377 271.205109 2812.268311 277.192749 2837.352295 279.209595 3665.102051 281.190063 6030.242676 281.225677 7500.602051 286.709473 1407.836792 293.224854 3045.446045 294.203888 2667.961426 295.204987 6924.186035 295.240814 6856.97168 306.204895 6397.605957 307.240356 2393.031982 308.220886 5720.50293 309.256195 11175.026367 310.258545 1627.642822 318.596527 1807.517456 319.241425 63359.074219 320.247528 16895.525391 321.255402 7026.098633 322.259949 2242.225098 325.251404 3610.616699 337.252075 107494.382812 338.255524 30984.080078 339.264313 9239.881836 351.303558 1729.969849 353.248291 2087.67334 355.263428 23693.080078 356.266144 7756.162109 363.264893 1893.119385 374.275452 1625.149414 379.299805 20280.666016 380.300446 8028.213867 381.277313 2343.408447 388.284363 2731.383545 390.846375 1730.536621 397.309998 3146.721924 399.239563 2558.121338 422.34256 3025.407227 440.35498 12994.451172 441.35614 3480.708984 447.347961 14073.168945 448.348785 1830.22583 450.336975 1818.600342 468.348358 94689.289062 469.352539 29713.533203 470.351196 1985.53894 485.33252 8035.618652 486.357666 76246.601562 487.363342 28367.099609 488.363037 2368.698486 503.346863 3205.795654 504.310699 29018.029297 505.31778 16316.088867 506.309662 2569.289551 522.331238 9333.56543 523.308411 2122.009521 524.296204 2178.233643 532.433655 3180.729248 533.437805 2390.729248 END IONS BEGIN IONS TITLE=CCMSLIB00013579317 PEPMASS=524.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Asp-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579317 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579317 SCANS=296 50.598583 685.433167 55.054764 2113.939209 55.489445 810.650757 56.809391 783.15509 57.07029 848.925415 59.634232 782.06134 60.081184 2032.704712 61.276546 728.313477 66.723396 769.792908 67.054665 4851.820312 69.070206 5991.977051 69.516609 825.014648 70.02903 4272.482422 70.065468 5879.150391 71.049385 1631.878784 72.08107 4843.73877 74.023956 28166.730469 77.3004 773.527771 77.684128 734.244629 77.686378 926.246399 79.054428 4252.65332 81.070076 18859.925781 82.946449 914.545837 83.049294 1081.733765 83.085609 2177.770752 85.028587 10953.916016 85.064957 17688.859375 86.031837 839.81366 86.096611 12854.246094 86.570587 796.488037 87.05542 915.490234 87.099777 939.984802 88.039421 83899.664062 89.042824 1971.323853 91.054199 3694.330811 93.07 7566.17627 95.08564 19852.914062 97.064957 4928.673828 99.04422 1171.065796 99.080742 1352.420898 103.053894 1026.688477 104.107101 4537.737305 105.07016 12996.741211 106.07325 858.41626 107.049339 2218.518066 107.085754 16461.75 108.089043 1225.798462 109.065155 1729.977661 109.101364 12585.47168 110.104813 942.788879 111.080795 3859.857422 115.931 791.087952 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195.117523 1640.883789 197.133347 5081.112305 198.077026 1644.148315 199.149002 18110.609375 200.152557 4018.79248 201.128204 1239.242554 201.16449 4743.490723 203.106735 1018.581848 203.143448 1808.165771 203.180099 1301.469849 204.335434 804.926941 205.158951 1518.69043 209.133133 10423.573242 210.136307 1581.516479 211.148773 9793.057617 212.1521 1201.300171 213.127762 3838.508789 213.164551 13118.585938 214.167923 2097.315918 215.143143 3366.27417 215.179932 1613.614258 216.08699 10766.635742 217.158905 5246.816895 221.133087 1039.282349 223.148315 6775.689941 224.150558 1494.345215 225.163818 8239.886719 227.143066 6921.415039 227.17984 4847.932129 228.146164 1271.949341 229.159012 5978.21875 230.161835 1255.593506 235.147034 1174.539673 237.163849 5474.461914 239.179306 1788.814453 240.183731 1073.151978 241.159073 4253.171387 241.194794 1605.161499 243.174149 3620.823975 249.163681 4466.427734 251.179108 1963.697632 252.185944 1380.444946 253.195343 1569.070557 255.17482 5633.328125 259.169067 1553.331787 261.124878 1384.577759 263.179626 3337.678467 268.178467 1045.334961 273.20575 1108.818237 277.195282 3840.495361 281.190002 1696.036987 291.160278 1013.581787 293.225739 1082.307251 295.205963 4155.453613 295.242828 2197.189453 296.149994 1762.234741 309.220886 969.515198 309.257599 6399.901367 319.242249 26501.550781 320.245911 6890.189453 335.237701 1599.094604 337.252808 49629.199219 338.256439 18351.615234 341.981079 1090.591675 355.263824 17247.261719 356.267303 5683.32666 373.27356 1372.15271 447.347992 1896.585083 452.28125 1830.810303 470.290314 33428.742188 471.293884 14588.696289 488.300598 24782.378906 489.30304 6484.39209 490.30542 1844.793091 497.015869 958.396179 501.146423 1014.404053 523.307556 2112.861084 524.306458 6816.5625 525.305725 1623.204712 526.259399 2118.149658 539.364807 1277.228516 541.136597 1011.8396 END IONS BEGIN IONS TITLE=CCMSLIB00013579318 PEPMASS=524.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Asp-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579318 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579318 SCANS=297 50.598583 685.433167 55.054764 2113.939209 55.489445 810.650757 56.809391 783.15509 57.07029 848.925415 59.634232 782.06134 60.081184 2032.704712 61.276546 728.313477 66.723396 769.792908 67.054665 4851.820312 69.070206 5991.977051 69.516609 825.014648 70.02903 4272.482422 70.065468 5879.150391 71.049385 1631.878784 72.08107 4843.73877 74.023956 28166.730469 77.3004 773.527771 77.684128 734.244629 77.686378 926.246399 79.054428 4252.65332 81.070076 18859.925781 82.946449 914.545837 83.049294 1081.733765 83.085609 2177.770752 85.028587 10953.916016 85.064957 17688.859375 86.031837 839.81366 86.096611 12854.246094 86.570587 796.488037 87.05542 915.490234 87.099777 939.984802 88.039421 83899.664062 89.042824 1971.323853 91.054199 3694.330811 93.07 7566.17627 95.08564 19852.914062 97.064957 4928.673828 99.04422 1171.065796 99.080742 1352.420898 103.053894 1026.688477 104.107101 4537.737305 105.07016 12996.741211 106.07325 858.41626 107.049339 2218.518066 107.085754 16461.75 108.089043 1225.798462 109.065155 1729.977661 109.101364 12585.47168 110.104813 942.788879 111.080795 3859.857422 115.931 791.087952 116.034531 53961.496094 116.071037 1377.237061 117.038017 1448.586304 117.069946 1716.789551 118.086655 1747.597656 119.085876 9039.009766 120.081238 1864.678955 121.065117 1261.88269 121.101471 15507.823242 122.104927 865.505432 123.080605 6582.223633 123.117104 7967.099121 125.060173 858.034424 125.096359 7738.626953 126.022438 8782.603516 126.229225 850.499817 127.075729 1394.604248 127.112175 1673.011353 128.01796 1179.412842 130.050674 1222.652344 131.08609 7582.729004 133.061249 1015.25592 133.101593 12035.193359 134.045258 393103.25 134.081497 1547.557983 134.357666 838.861511 135.04863 16575.164062 135.080902 3802.633057 135.117065 7874.272949 136.049622 1417.908569 136.076309 8305.941406 137.060287 3561.661377 137.096481 4841.724121 137.132736 821.639771 139.075775 1052.750732 139.112305 3387.042236 139.872955 839.140564 141.091293 998.307068 143.086105 5977.767578 143.10704 1471.723877 145.101547 14891.21582 147.044693 911.051819 147.081085 997.224609 147.117294 16714.296875 148.120575 1927.477295 149.096436 5468.089844 149.132812 4469.725098 151.111984 4704.686523 152.958008 855.940369 153.091248 1077.737061 153.127319 1016.100586 155.085999 1664.749512 157.10141 8976.37207 159.11702 27211.273438 160.120285 1919.002686 161.096115 1805.001099 161.132584 25260.722656 162.136078 3741.964844 163.111588 8263.019531 163.1483 3715.638672 165.055008 1789.691162 165.091202 2082.96875 165.128036 2125.377197 166.058319 1317.597656 166.085876 935.440674 169.101425 4233.879395 171.11734 8079.383301 173.096268 1155.313721 173.132858 12199.55957 174.136276 1376.334839 175.111893 7284.638184 175.148499 10170.760742 177.127838 5590.794434 177.164215 1020.546875 179.070602 1696.392944 179.107193 1342.7146 179.143677 892.619629 180.102081 1298.28418 181.101776 1290.419067 182.081787 4957.925781 183.117355 4257.61377 184.07399 4983.434082 185.133087 8331.986328 187.112381 1406.516235 187.148758 6572.528809 189.127838 4902.44873 189.164322 1764.123413 191.143692 5245.837891 195.117523 1640.883789 197.133347 5081.112305 198.077026 1644.148315 199.149002 18110.609375 200.152557 4018.79248 201.128204 1239.242554 201.16449 4743.490723 203.106735 1018.581848 203.143448 1808.165771 203.180099 1301.469849 204.335434 804.926941 205.158951 1518.69043 209.133133 10423.573242 210.136307 1581.516479 211.148773 9793.057617 212.1521 1201.300171 213.127762 3838.508789 213.164551 13118.585938 214.167923 2097.315918 215.143143 3366.27417 215.179932 1613.614258 216.08699 10766.635742 217.158905 5246.816895 221.133087 1039.282349 223.148315 6775.689941 224.150558 1494.345215 225.163818 8239.886719 227.143066 6921.415039 227.17984 4847.932129 228.146164 1271.949341 229.159012 5978.21875 230.161835 1255.593506 235.147034 1174.539673 237.163849 5474.461914 239.179306 1788.814453 240.183731 1073.151978 241.159073 4253.171387 241.194794 1605.161499 243.174149 3620.823975 249.163681 4466.427734 251.179108 1963.697632 252.185944 1380.444946 253.195343 1569.070557 255.17482 5633.328125 259.169067 1553.331787 261.124878 1384.577759 263.179626 3337.678467 268.178467 1045.334961 273.20575 1108.818237 277.195282 3840.495361 281.190002 1696.036987 291.160278 1013.581787 293.225739 1082.307251 295.205963 4155.453613 295.242828 2197.189453 296.149994 1762.234741 309.220886 969.515198 309.257599 6399.901367 319.242249 26501.550781 320.245911 6890.189453 335.237701 1599.094604 337.252808 49629.199219 338.256439 18351.615234 341.981079 1090.591675 355.263824 17247.261719 356.267303 5683.32666 373.27356 1372.15271 447.347992 1896.585083 452.28125 1830.810303 470.290314 33428.742188 471.293884 14588.696289 488.300598 24782.378906 489.30304 6484.39209 490.30542 1844.793091 497.015869 958.396179 501.146423 1014.404053 523.307556 2112.861084 524.306458 6816.5625 525.305725 1623.204712 526.259399 2118.149658 539.364807 1277.228516 541.136597 1011.8396 END IONS BEGIN IONS TITLE=CCMSLIB00013579319 PEPMASS=533.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 124.0329; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 10C, 4H; spectral library match to CCMSLIB00006680127, TAUROCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579319 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579319 SCANS=298 51.17625 863.154358 51.955231 828.722107 54.392406 1877.927856 55.018311 1218.39917 55.054756 4772.76123 56.935123 936.633118 57.070328 1843.522827 57.699417 1052.654907 61.955479 911.429138 66.742599 925.966003 67.053062 1527.272461 67.054611 13326.595703 69.033905 1439.049194 69.070251 6641.304199 70.065506 13352.647461 72.081062 9358.533203 73.265968 890.842529 74.06041 1442.400269 75.779297 965.798645 77.497047 959.371399 79.054382 9489.90625 79.925697 985.477478 81.070091 44357.144531 81.072365 2205.029785 82.073524 1779.019531 82.39109 1030.283813 83.049324 4297.912109 83.085632 6771.710938 84.044556 1774.984985 85.064972 76977.835938 86.068222 4756.445801 86.096573 30126.757812 87.044289 2016.457153 89.059746 8406.832031 91.054298 8360.185547 93.067146 1897.340698 93.069954 23530.654297 94.073395 2029.819702 95.049332 2134.306641 95.085648 44283.4375 96.088974 4392.081543 97.064873 4288.756836 97.101517 4328.67627 99.080582 1946.109619 100.041786 959.558899 102.055016 1183.52478 105.070107 37188.546875 106.073357 4636.825195 107.085762 48139.953125 108.011543 16891.619141 108.089127 5608.116699 109.065063 8285.958008 109.101456 27887.257812 110.071472 2208.151367 110.104843 2197.15625 110.444283 1356.153442 111.080673 2676.258301 111.117157 1071.62085 113.096458 1075.134888 117.070305 8084.559082 119.085953 40496.050781 120.081093 9001.404297 120.089409 2074.075684 121.101532 47541.089844 122.104851 1268.487305 123.080795 20311.09375 123.117142 18958.498047 124.084366 1576.323364 124.120277 1233.77771 125.096573 13235.535156 126.022385 777843.3125 127.021797 3430.971436 127.025734 17967.716797 128.018143 24342.441406 128.026611 1598.901489 128.605026 1096.262207 129.070404 4179.875488 129.102493 1977.108032 131.086029 30934.816406 132.089355 1628.982056 133.086365 4325.518555 133.101669 47158.5625 134.089874 1488.618774 134.105133 6650.657227 135.080841 4626.356445 135.117249 27357.3125 136.076279 2740.298584 136.120773 2562.744873 137.060379 1263.425659 137.096802 9691.726562 137.133133 1421.230347 139.111984 1314.069092 141.070557 1397.286621 141.091614 1176.974243 143.085983 18268.498047 144.089478 1857.450562 145.095779 1975.757446 145.101624 55462.523438 146.104965 7607.384766 147.080994 1841.398804 147.117279 64020.777344 148.120834 11112.411133 149.096481 13236.738281 149.132812 20453.601562 151.111969 6385.307129 153.127502 1484.301147 155.086014 7761.398926 157.101303 30348.857422 158.104691 6754.71582 159.080521 1380.679077 159.091354 1185.314697 159.117004 125727.445312 160.12027 18802.21875 161.096268 10360.162109 161.132599 112557.796875 161.142532 1477.871338 162.135818 13556.491211 163.111938 27041.771484 163.1483 6806.012695 164.03746 2435.786377 164.115265 1580.740479 165.127792 7860.033203 169.101562 12295.446289 171.117203 32150.199219 172.120575 2550.97168 173.096832 2296.074951 173.132965 51830.40625 174.1362 6955.672363 175.112015 25238.398438 175.148605 37422.511719 176.115555 2318.979004 176.151764 7834.158691 177.127777 30812.503906 178.130554 1519.754639 179.143631 1611.018799 180.032883 6705.975098 180.102234 4785.358887 181.101761 7580.033691 183.117432 20857.716797 184.120865 5281.304688 185.096832 5791.341797 185.133118 65495.097656 185.165695 1153.547241 186.136398 9772.194336 187.112137 11006.780273 187.148788 24312.613281 188.115799 1892.240479 188.152237 2704.129883 189.12793 26730.695312 189.164429 8622.337891 190.131119 2408.334961 190.16748 1716.969727 191.143646 18929.849609 192.147354 1235.88562 192.960648 1094.615967 193.159592 1161.178345 194.04895 2584.100098 195.117645 9234.086914 196.120636 1526.167603 197.133362 19604.775391 198.136536 5950.788086 198.815598 1414.029785 199.02272 1070.729248 199.148895 105533.007812 200.152191 18873.59375 201.127899 6169.110352 201.164459 18385.976562 202.167892 1960.483154 203.14357 11155.496094 203.179245 2094.552979 204.147217 1475.710205 206.048798 5397.195312 207.117523 1226.632935 208.064331 159320.3125 209.067856 14307.151367 209.132996 102717.335938 210.059784 4848.243164 210.136429 15683.958984 211.148605 44037.324219 212.152603 8296.491211 213.127762 6509.711914 213.164307 92586.546875 214.131256 1177.690674 214.167618 13864.254883 215.143402 11456.438477 215.179718 11275.064453 216.146164 1390.376221 216.182846 1868.165405 217.158997 16106.816406 218.162521 2627.500977 221.132263 2711.262695 222.080078 7714.325684 223.148346 31789.660156 224.15184 6679.085449 225.164032 30597.037109 226.167252 5524.513672 227.143265 84604.453125 227.179642 50576.351562 228.1465 14573.113281 228.182938 9541.486328 229.081558 8453.917969 229.158966 21600.769531 229.19487 1622.190186 230.16214 2228.683105 231.174759 13708.371094 234.079727 6278.809082 235.148376 7009.648438 236.151047 2039.639648 237.164093 23479.103516 238.166916 7677.52832 239.142914 1185.825439 239.179642 18432.751953 240.182693 1865.027222 241.158936 28919.476562 241.195312 31064.306641 242.162277 6366.823242 242.198624 4982.990234 243.174805 13412.201172 244.178497 1905.015991 245.19046 2660.429688 248.09549 10441.165039 249.164429 10557.71875 250.110794 1741.058105 250.167297 2378.105225 251.179871 9654.629883 253.159103 6221.654297 253.195374 7508.52002 254.161911 2042.831421 254.202072 2205.973633 255.174805 15334.214844 255.210953 4734.575684 256.177704 2122.27832 256.214264 1588.707153 257.190277 7300.185547 260.095184 4161.641113 262.111237 9791.831055 263.141357 1131.554565 263.179871 15349.379883 264.126923 1930.817993 264.1828 2249.620117 265.195374 6222.57373 266.198517 1264.792847 267.174164 5728.963379 267.211334 5117.514648 268.179352 1224.039551 269.189911 2553.289307 270.195312 1336.845337 271.206238 2511.698975 274.111267 7554.309082 276.127167 4887.578125 277.194916 12099.873047 278.198578 1875.497437 279.210999 6621.73877 280.214355 1291.690308 281.190216 10532.1875 281.226349 2462.567627 283.204285 1622.331055 283.242981 1617.240356 285.08786 1196.867554 286.110992 1430.120483 288.12677 16024.53125 289.130981 1772.592651 291.21051 4979.004883 292.212799 1911.878784 293.226257 10833.5 294.230194 1521.174927 295.206665 13865.666016 295.242065 20272.460938 296.209534 4534.663574 296.2453 2586.316162 297.220673 1853.48877 300.126678 13405.729492 302.142334 7997.55957 303.145111 1401.166626 309.221039 2068.699707 309.257935 13298.206055 310.261749 4543.173828 311.236572 1321.724121 314.142365 16797.408203 315.145721 1467.984985 316.158844 1763.001465 317.227356 7622.088867 318.229492 2118.393066 319.24231 162612.609375 320.245758 52949.847656 321.249908 1501.119141 327.269958 1418.752197 328.157684 1617.444702 335.237671 14234.989258 336.24118 17797.550781 337.25296 343880.84375 338.256256 101265.445312 339.259125 9589.009766 342.17337 2515.488525 352.15744 8316.34375 353.161438 2021.697266 353.247925 5226.782715 354.174042 9233.848633 354.250763 2341.931641 355.175537 1558.427734 355.263611 54469.648438 356.267303 13888.75293 366.174316 4318.143555 368.188599 2703.146973 380.18924 1634.042114 382.205078 8109.073242 383.207092 1425.19458 396.222015 3689.525635 399.444214 1525.546143 420.221283 5329.995117 421.224274 2094.269287 444.257019 1468.052246 447.347351 4719.690918 448.351013 1795.727905 450.268982 5144.970215 460.251221 4442.978027 461.255859 13560.144531 462.267853 540940.9375 463.270935 175185.03125 464.270264 22857.763672 478.263245 5608.730469 479.265228 10875.407227 480.278473 204865.53125 481.281464 75098.421875 482.278656 9981.864258 498.28891 19204.488281 499.293152 7763.83252 529.720459 1483.22583 551.856995 2025.736816 END IONS BEGIN IONS TITLE=CCMSLIB00013579320 PEPMASS=572.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6b_7a-(OH)3] Tyr-bMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579320 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579320 SCANS=299 55.054996 2560.387939 56.050465 1337.372192 59.701607 1068.596191 67.054893 2650.578125 69.070518 4869.492188 70.065987 5951.382812 72.081573 2113.106201 81.070084 14445.362305 83.086273 1717.382568 84.045326 2601.480225 85.02887 1969.263428 85.05146 4304.362793 85.065002 14433.998047 86.096611 13084.457031 91.055016 6937.630859 93.070808 9919.089844 95.049904 2025.4823 95.081078 2304.819336 95.085678 13555.244141 97.102463 1610.53772 104.108154 1501.765991 105.069946 13062.03418 107.085655 13478.806641 109.101395 12134.639648 113.501228 1666.514282 116.072044 1620.966553 119.049576 10496.152344 119.08564 11497.606445 120.081978 3059.680176 121.101257 12945.77832 123.044228 11855.011719 123.08197 6736.660645 123.117363 4463.87207 124.043564 1583.39917 125.097412 2847.918457 126.022209 14141.367188 131.087479 7707.320801 133.101547 10196.59082 135.081802 1842.37085 135.11853 8087.9375 136.061508 6878.352051 136.076004 233166.421875 137.079514 19680.392578 137.09726 2850.662354 143.087296 2721.14502 145.101471 11924.879883 147.046021 13446.878906 147.116882 23148.470703 149.097946 2418.306641 149.13269 9574.941406 151.113678 2391.255615 157.103333 7805.161621 159.117035 29138.429688 160.121719 2306.55249 161.132538 27194.15625 162.137634 5381.954102 163.113937 6485.449707 163.149414 1656.309692 165.041641 9723.729492 165.05481 181651.3125 166.058304 17074.259766 169.103119 5449.411133 171.119354 8638.808594 173.132507 16336.47168 174.138153 1598.882568 175.11438 8307.18457 175.148743 10831.746094 176.154724 1561.630249 177.128677 9364.911133 182.059418 12345.921875 182.066193 18835.099609 182.081467 390071.4375 183.085052 44697.269531 183.119766 5120.222168 184.090347 1517.064575 185.132568 12656.750977 187.150894 9044.249023 189.130325 7208.374512 191.14537 2143.03418 195.118668 1916.173096 197.135666 5831.606934 199.151413 18031.726562 200.153275 1432.905151 201.130371 1871.926514 201.167221 6269.459961 203.145096 1741.960083 209.133057 9627.292969 211.15152 8877.660156 212.155502 1518.009888 213.13121 2282.175293 213.163971 13280.543945 214.169281 2125.224609 215.14418 4266.337891 217.161621 2545.852295 223.151489 8683.125977 225.165985 2780.398438 227.146225 5847.335449 227.183197 6803.711426 229.16246 7410.543457 231.177078 2272.304688 235.151459 2086.074707 237.167175 6880.525879 239.183167 6253.73291 241.162476 7246.897461 246.118469 1654.569458 249.166595 2167.068604 251.182251 3067.856201 253.199173 6463.040527 254.200211 1586.838867 255.177277 5592.444336 257.1922 2332.002686 263.182251 2521.276855 264.122955 13780.21582 265.13089 1786.397095 265.198883 1816.649902 269.192352 4402.291992 279.213013 2277.724609 281.194702 1952.152588 291.200439 7306.313477 293.230377 2274.219971 295.209076 2648.857666 309.259644 2633.911133 319.24173 29693.396484 320.250183 7528.381836 325.259033 1795.009888 337.252197 59177.792969 338.255371 14804.37793 344.187164 1745.067505 355.263214 14545.474609 356.195007 1452.774536 356.271545 4934.702637 370.207275 2089.377197 373.276978 1709.968384 377.287659 4950.772949 380.586395 1659.355713 397.315613 4142.841797 447.352081 2866.028564 448.360535 1764.732544 490.341339 5431.060059 500.331787 1520.174194 502.308197 3141.20459 518.329529 27528.376953 519.333191 15787.290039 520.32074 5604.458008 536.338013 31237.527344 537.341248 10617.769531 554.356323 2383.758545 END IONS BEGIN IONS TITLE=CCMSLIB00013579321 PEPMASS=413.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 36.0209; sirius atomic difference: 4H, 2O; buddy atomic difference: 4H, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579321 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579321 SCANS=300 55.01825 13439.149414 55.05275 8014.461914 55.054775 80079.1875 55.480335 7234.914551 57.033978 34659.855469 57.070362 286230.84375 59.049438 9859.797852 67.054573 279172.65625 67.058022 20198.482422 69.07019 111868.101562 71.049377 38520.011719 71.085823 112116.03125 76.336159 8095.044434 76.64724 9258.830078 79.054382 162109.203125 81.070015 489502.96875 83.049377 52107.757812 83.085564 140141.625 83.089928 14953.058594 85.064735 34853.675781 85.101181 18975.265625 85.111794 8676.293945 91.054169 188919.171875 93.06987 314238.09375 93.133873 10595.424805 95.049164 48297.003906 95.085487 443534.25 97.064743 166056.5 97.101128 77931.75 99.08033 38585.65625 105.069794 207101.109375 107.048988 21110.005859 107.085487 269869.28125 109.058922 8416.248047 109.064949 67346.320312 109.101196 244999.0 109.788506 9005.514648 111.044174 31850.388672 111.08078 57632.265625 111.116806 18682.009766 111.155228 11519.412109 113.059608 19944.324219 113.095833 17232.259766 113.555038 9589.967773 117.069717 85157.054688 118.691414 10529.81543 119.085449 292635.6875 121.064819 29022.005859 121.101067 389571.1875 123.080414 104491.742188 123.116699 110345.734375 125.059692 17513.537109 125.096077 40828.183594 127.111717 119761.484375 129.069366 62395.164062 131.085419 198461.453125 133.064972 12073.467773 133.101151 348566.15625 135.080429 62325.132812 135.116669 205596.09375 137.096054 47115.496094 137.132263 53382.6875 141.090683 30821.792969 141.127365 81767.070312 143.085449 82422.703125 145.101135 198184.921875 147.080276 17247.363281 147.116699 360864.6875 149.095856 89594.617188 149.132416 69408.421875 151.111267 34067.367188 151.148026 12384.603516 153.090927 26738.113281 155.08461 13971.081055 155.142975 26472.548828 157.101166 111507.632812 159.11676 129843.804688 161.095367 25491.712891 161.132492 191434.09375 163.111649 75331.460938 163.148224 89232.679688 165.127716 55424.144531 165.163956 20028.470703 167.106659 42009.3125 167.143219 13049.654297 169.101288 46540.023438 169.15834 175784.640625 171.116791 123957.445312 173.132629 74454.765625 175.11174 76171.421875 175.148102 91373.648438 177.12735 26312.662109 177.164078 47369.464844 179.107422 16522.830078 179.142578 68535.382812 181.121979 20846.123047 181.158691 29029.919922 183.116638 66197.578125 183.174774 47633.867188 185.13237 176905.109375 187.113693 10830.705078 187.148743 64168.367188 189.127151 143321.828125 189.163193 59899.371094 191.142258 11146.72168 191.179688 56056.921875 193.121994 54941.726562 193.158997 48455.847656 195.137024 12131.441406 195.174454 17277.949219 197.13237 50799.265625 197.152618 26108.328125 199.148331 134769.609375 199.167542 16139.356445 201.126312 14377.09668 201.163605 97812.328125 203.143143 39974.875 203.179489 22512.732422 205.158493 14033.295898 205.194855 72881.382812 207.137833 193055.8125 207.174103 30413.851562 211.131332 10049.652344 211.14827 59708.316406 213.163147 28631.269531 215.144058 18667.416016 215.179459 64400.835938 217.158386 34572.757812 217.194412 29491.927734 219.174576 54625.003906 219.211792 13496.193359 221.153259 33694.664062 221.190262 26910.591797 223.169449 22719.681641 225.14769 31976.564453 225.164291 31701.939453 225.184341 12911.104492 227.178558 18388.050781 229.159531 14071.285156 229.195404 33745.710938 231.210587 36504.402344 233.153915 19448.71875 233.18924 29104.369141 235.169312 58339.179688 237.184967 58864.492188 239.179459 16558.130859 241.193863 22422.181641 243.1586 37761.742188 243.210175 27130.667969 243.259674 9669.1875 245.190002 12482.985352 245.226456 23775.914062 247.169174 25443.564453 247.20549 24901.917969 250.13205 11700.459961 257.226379 57698.574219 261.221222 29853.943359 263.200195 16565.150391 275.237244 24688.683594 313.286316 14998.313477 323.27298 168310.609375 341.284058 185002.09375 353.525482 10546.087891 359.29425 618305.875 377.30481 228505.859375 395.313782 27291.080078 413.324127 14615.043945 END IONS BEGIN IONS TITLE=CCMSLIB00013579322 PEPMASS=415.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579322 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579322 SCANS=301 55.018272 5481.748535 55.052135 1843.329224 55.054756 42627.855469 57.033958 6783.065918 57.0704 9924.392578 59.049534 13552.490234 60.081238 6205.443848 61.264153 1197.636963 63.731094 1283.983398 65.904724 1234.883545 67.054588 27687.259766 68.057976 1183.486572 69.033783 9543.611328 69.066437 1294.226562 69.070175 38999.980469 70.065361 1774.402954 71.049438 40494.757812 71.085815 14178.005859 72.081085 1430.474121 73.028557 6471.942871 73.065231 4842.942383 76.039558 223299.359375 79.054352 22487.615234 81.033852 3319.17627 81.070061 84230.921875 82.073166 3102.244141 83.049286 20789.486328 83.085693 38635.492188 84.089073 1431.721558 85.02861 22968.628906 85.064919 70425.609375 85.101288 2416.853027 87.026451 3050.808105 87.043968 2197.888916 89.059738 28941.619141 91.054138 16889.132812 93.069946 59517.605469 94.073051 2498.068115 95.049156 23835.494141 95.085541 98968.34375 96.088867 1909.153687 97.028557 5718.637695 97.064789 24793.642578 97.101234 121733.34375 98.104607 8585.570312 99.044075 99929.140625 99.080521 18524.216797 100.822693 1438.820557 101.023605 1869.043701 101.05983 20692.023438 103.038513 1386.098389 105.033531 2049.305908 105.069939 38171.289062 106.065285 34354.035156 106.072609 2825.326904 107.049202 5567.658691 107.085556 87228.15625 108.089127 2489.460693 108.305641 1403.285889 109.064819 27477.269531 109.101227 78583.78125 110.068512 1823.92395 110.104462 5834.203125 111.044029 2993.053955 111.080452 23115.349609 111.116791 11568.077148 113.059662 11130.772461 113.096008 7860.405762 114.037262 12601.538086 115.075233 2164.308838 115.111816 3273.22876 117.069679 12602.862305 118.32914 1348.693237 119.08548 45624.019531 121.064697 8720.72168 121.101219 72403.601562 122.104462 2763.413574 123.080414 23616.080078 123.116776 36129.472656 125.059914 14366.0625 125.096085 51672.316406 126.021652 2316.410645 126.099579 3458.24707 127.075516 14132.170898 127.111649 19385.978516 128.114929 1458.151001 129.054581 6021.501465 129.069702 2548.795898 129.090195 1835.944458 131.085587 31291.345703 133.064117 1735.633911 133.086395 13763.677734 133.101151 86660.25 134.104218 5945.817383 135.080582 15534.958008 135.107086 2708.471436 135.116852 66486.453125 136.083755 2386.482422 136.119827 2830.541016 137.058929 2471.684326 137.096222 20234.599609 137.132629 14850.885742 138.135757 1682.325073 139.075302 9037.118164 139.111725 9483.574219 140.115448 1608.136963 141.09108 10238.033203 143.070099 3228.067627 143.085632 15300.407227 143.106552 12664.892578 144.102432 2067.737061 145.101151 62989.128906 146.104492 5703.522461 147.080368 7108.646484 147.116806 67415.671875 148.120316 3469.178223 149.059677 6496.55127 149.0961 26291.650391 149.132523 45781.597656 151.075241 15732.756836 151.111664 35612.523438 151.147949 5661.236816 152.115082 2475.755615 153.090851 19175.400391 153.12735 2160.160889 155.069489 1675.446411 155.085312 2435.562744 155.106964 15463.443359 157.087799 3321.60083 157.101212 39605.503906 158.081009 6548.340332 158.104614 2609.985107 159.080658 2682.713379 159.103287 3099.344238 159.116867 78435.617188 160.04277 47318.324219 160.119934 8893.399414 161.096146 14441.082031 161.107956 1302.844849 161.132812 43094.410156 162.112595 2562.654541 162.136185 3031.105225 163.074982 5296.086914 163.111877 29131.59375 163.148193 19127.132812 164.115295 3155.27002 165.091156 14756.854492 165.127609 17318.144531 167.071045 1528.445801 167.106781 13933.088867 167.143036 2806.031494 169.085953 6720.88623 169.101501 10000.055664 169.121933 6083.378418 171.102173 5383.796387 171.116791 18472.130859 173.096024 6957.296387 173.118149 2928.879395 173.132233 28512.009766 174.135712 3172.000977 175.075378 1670.821777 175.111679 24247.529297 175.147903 21673.373047 177.090637 3281.973145 177.113144 2694.515625 177.127396 16975.396484 177.163895 10523.598633 179.106796 14873.043945 179.142853 6493.094238 181.085953 3489.124756 181.121735 8199.241211 183.103912 10014.044922 183.117233 7879.473633 183.137619 23514.914062 185.117401 2445.99707 185.132706 19785.164062 186.135834 1665.544312 187.112427 2505.949951 187.148071 30886.541016 188.151367 1597.645752 189.092102 3230.034668 189.112015 20142.626953 189.127579 6513.595215 189.163452 18545.841797 191.106186 22774.384766 191.142639 7613.920898 191.179459 12858.732422 192.182297 1571.139404 193.085373 2759.324951 193.12233 17483.017578 193.158661 6544.971191 193.195938 1727.734741 195.101517 5846.879883 195.13826 3188.533691 197.116852 6488.625977 197.132401 15427.293945 199.112442 1523.861816 199.148148 28050.005859 201.066086 2736.539307 201.128784 1924.10144 201.164032 25841.042969 203.143082 5717.797363 203.179581 15355.429688 205.085739 1698.857788 205.122971 5760.142578 205.15921 5678.833008 205.195099 5239.029785 207.101395 7016.432617 207.137558 9961.293945 209.117111 66848.664062 209.153427 7703.953613 210.121231 11223.362305 211.096451 1708.176025 211.131897 16547.259766 211.148987 7153.655273 211.16716 2012.888794 213.110825 2243.485352 213.144897 2641.035889 213.163757 47879.433594 214.167175 2629.782715 215.126343 2037.797485 215.145325 2142.210449 215.179565 28923.144531 216.181396 1903.4729 217.122421 1448.838745 217.158859 5671.258789 217.194946 15466.921875 219.101013 2369.350586 219.138062 2135.771973 219.210419 3300.66748 221.117416 2727.845215 221.154541 2962.139404 223.132523 5910.396484 225.110947 2553.788086 225.165466 5590.030762 226.142776 2554.762695 227.128067 28473.144531 227.180344 18896.095703 228.129959 2345.365234 229.159973 2676.555176 229.195023 16415.521484 231.174301 5958.397461 231.211075 6442.122559 233.153793 2683.262451 233.189316 2506.997559 239.179504 8176.522461 240.182953 1823.708496 241.195404 17877.884766 242.212326 3049.341553 243.173828 1691.869507 243.211182 7281.121094 245.137161 2637.003662 245.189651 6742.868164 245.22493 2424.493164 247.134201 2935.62793 247.168289 2381.86792 247.206421 2165.627197 252.159866 2041.36499 253.195206 73229.796875 254.198135 22581.757812 255.210541 38364.152344 256.213776 7986.583008 257.22644 6706.774902 259.205078 2863.121338 261.184631 2443.2854 263.163483 2503.578369 267.210327 6213.02832 269.194702 2240.261475 269.22522 2548.784424 271.205353 135849.96875 272.20874 31360.251953 273.221039 5907.621582 275.165741 2232.740723 277.181915 1617.368896 277.215424 1628.95752 281.225067 6943.707031 283.240906 2004.735718 289.179352 9046.511719 293.173706 2459.213623 294.205475 2016.936279 295.153809 2995.018555 295.242767 13137.712891 299.13797 2481.453369 299.201752 4383.441895 299.234192 1906.832153 309.256195 9900.894531 310.261078 1812.665039 313.253174 5277.324219 317.210876 2529.310547 323.272919 78425.320312 333.088104 5857.891602 334.24057 1849.946289 341.284393 44248.367188 343.190125 2192.972412 343.22641 2662.14917 343.263489 2017.738281 345.207153 11581.854492 345.242554 2631.768066 351.305023 76647.523438 351.348358 2694.071289 352.307404 24981.789062 361.237885 6918.558105 362.240967 2487.032959 363.216156 19425.578125 363.254608 6672.282715 369.315826 52897.847656 370.319214 18881.523438 379.216736 2464.8479 379.248566 19349.179688 379.295135 3839.804932 380.250824 7392.107422 381.227295 18473.150391 381.266754 2083.807861 397.223816 5801.106445 397.310822 19752.296875 398.314178 10091.551758 414.317993 7489.834961 415.210114 2187.723877 415.322144 45835.988281 416.249512 8219.226562 416.317719 76075.851562 433.335052 1911.59729 END IONS BEGIN IONS TITLE=CCMSLIB00013579323 PEPMASS=416.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 39.0112; sirius atomic difference: 2C, 1H, 1N; buddy atomic difference: 2C, 1H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579323 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579323 SCANS=302 53.172195 945.697144 58.036758 1041.235718 61.808163 1083.576416 64.855919 1244.67749 67.054504 1489.561768 72.598206 1188.934937 76.039505 34275.753906 81.070038 6323.070312 83.085617 1274.639648 84.549843 1203.477295 85.06485 6503.071777 93.069984 1482.992676 95.085419 4529.758301 105.518593 1100.063477 107.085564 6446.328613 109.100975 4459.660156 121.101257 4403.574219 131.085129 2861.557129 135.116821 6325.818359 145.101074 1645.261475 147.117081 5415.173828 149.132645 5814.183594 154.222382 1226.663818 157.100952 1409.218262 158.081589 1382.373291 159.117233 4970.243652 161.132278 1658.276123 173.132355 1378.34729 177.128098 2353.513428 177.218811 1174.0979 181.161377 1136.809082 184.604385 1318.894775 187.149155 1887.447388 189.162857 1156.803711 199.14743 1493.442505 203.180359 1710.186157 213.164825 4199.949219 221.077759 1141.012451 229.195511 1569.135864 286.680359 1546.681152 323.275085 11123.918945 341.283966 8104.82959 359.477905 1537.378906 416.315948 9148.128906 END IONS BEGIN IONS TITLE=CCMSLIB00013579324 PEPMASS=417.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579324 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579324 SCANS=303 53.082413 1342.263428 55.018414 2626.683594 55.054756 14121.369141 56.058094 1702.308472 57.033894 1917.596802 57.070465 10815.335938 59.049625 2831.786621 67.054543 27263.763672 69.03389 2504.653564 69.070251 21039.503906 71.049477 12955.962891 71.08593 8661.47168 71.252373 1356.497192 73.064941 1362.931885 75.026573 6615.438965 76.039581 26473.681641 77.042938 5596.033691 79.054367 17779.935547 80.057762 1233.245239 81.070023 60930.605469 82.073334 3474.877686 82.79702 1253.881958 83.049355 9500.253906 83.085716 19734.234375 85.02887 3228.677734 85.064896 26926.951172 86.096725 1676.428833 87.044319 1883.069458 89.059731 11547.632812 91.054222 12926.857422 91.090485 1352.530029 91.57135 1430.514038 92.058243 1566.835693 93.069916 39634.480469 94.073334 2087.503906 95.049171 3471.782471 95.085587 63394.066406 96.088936 7208.355469 96.241638 1389.140259 97.064972 11374.670898 97.101219 14207.253906 98.104271 1304.738159 99.043961 8983.133789 99.080406 23072.740234 100.136147 1422.864258 101.059746 7902.174805 105.069908 26267.748047 106.073372 1952.245972 107.049423 2115.177979 107.085541 54744.773438 108.08889 7769.583984 109.064842 9835.490234 109.101204 50607.535156 110.104561 5073.485352 111.044327 1724.756958 111.08075 11873.242188 111.116653 2135.984131 113.059631 3168.075439 113.0961 9750.399414 115.075752 2416.767578 117.070145 8689.769531 119.085503 37249.394531 120.088905 6870.194336 121.064827 8384.610352 121.101173 44485.714844 121.109283 2635.367432 122.104858 5807.842285 123.080475 9559.839844 123.109131 1984.327148 123.116875 13992.600586 124.075768 1875.659302 124.083954 2225.210693 124.120247 1994.757324 125.059586 6367.61084 125.0961 24476.837891 126.091331 3093.139893 126.099586 2110.0271 127.075508 2868.393066 127.111374 2911.264404 129.070297 3627.094971 130.065231 3494.766602 131.069229 1504.651123 131.085541 19565.054688 132.089142 2337.17041 133.08551 3192.141602 133.101059 36820.652344 134.104965 5856.90332 135.080734 14913.782227 135.116776 34922.117188 136.120468 6924.241699 137.059311 2400.853027 137.096115 12255.238281 137.132431 2427.286865 139.075287 7314.123535 139.11203 6361.234375 141.070557 2917.865479 141.09111 6476.146484 141.127274 2134.540771 143.086182 10443.944336 143.106705 2391.462158 145.101257 35476.316406 146.104507 3651.182373 147.080109 6045.525391 147.116943 38556.035156 148.120331 8962.614258 149.096222 35075.359375 149.132599 25340.458984 150.099838 1999.439819 150.136734 2079.740479 151.075455 6334.373535 151.112091 13086.626953 151.149597 1894.953369 153.091187 3215.79248 155.08577 7081.208008 155.106537 2467.820312 157.101273 19959.884766 158.081375 3257.0354 159.082626 8066.301758 159.104111 2834.590332 159.116959 33474.0 160.086014 1828.141357 160.120193 5847.376465 161.096268 10470.469727 161.132675 33934.386719 162.136169 3178.517578 163.0755 6712.120605 163.111755 12262.40918 163.148483 12364.962891 164.114624 2342.538818 164.151382 2010.122681 165.090652 10278.446289 165.12767 5858.34668 167.070572 2518.126953 167.106934 7422.678711 168.101456 1594.630615 169.088409 1729.600342 169.100845 11831.853516 171.11702 16985.376953 172.119827 2720.583496 173.096207 5977.618164 173.117645 4600.349609 173.13266 22836.341797 174.136185 3502.064453 175.112411 10425.598633 175.148666 23364.996094 176.151443 3591.98877 177.090744 7943.65625 177.113693 2579.539795 177.127472 15862.532227 177.163788 6945.154785 178.130859 5976.585449 179.107071 3533.240479 179.144638 1510.807007 180.102081 7186.037598 181.085892 2334.716064 181.100433 4863.165527 181.122726 6586.096191 183.116379 14119.993164 184.119568 2014.074707 185.132309 17483.027344 186.135941 1930.768677 187.112213 3283.809082 187.148865 18721.517578 188.150894 1937.008423 189.091583 2796.081543 189.111908 8309.470703 189.127548 9304.508789 189.163971 13257.81543 190.130707 4949.49707 190.167389 2101.285645 191.106888 6149.356445 191.143494 7669.79248 193.102615 1563.087891 193.121735 5498.104492 195.081467 1485.873657 195.117706 2253.221924 195.138397 7971.820801 197.132568 13980.339844 199.112289 6069.665527 199.148697 19260.582031 200.15126 2568.294678 201.126633 6350.5625 201.163773 26983.820312 202.130707 1846.490723 202.166412 10116.648438 203.106934 6084.832031 203.143433 10176.605469 203.179214 8247.250977 204.182709 1556.150635 205.12233 6516.835938 205.158676 7710.810547 207.138016 3454.758057 209.114822 1731.923096 209.132874 6423.124512 209.152603 2734.623535 211.148499 14226.644531 213.128983 4420.780273 213.164749 17921.472656 215.143661 6010.821289 215.179581 31409.931641 216.182571 11843.623047 217.122971 2346.007324 217.159119 2735.502441 217.188828 1779.64856 219.10112 1904.235596 219.138428 3597.15918 219.175095 1613.802002 221.15451 6975.695312 223.149963 3060.89209 223.16951 7753.689453 225.164536 10131.22168 227.108322 2438.064453 227.125427 10593.838867 227.146744 2693.18457 227.179626 9886.438477 229.12352 1980.013184 229.161926 10346.795898 229.195435 2654.319824 230.162598 2480.513672 231.100403 2401.777588 231.139038 2881.510498 231.17308 6905.712402 233.154541 3261.929688 235.170273 5365.526367 237.164963 5660.488281 239.145065 2795.382812 239.179932 8082.743652 240.181732 1830.930298 241.158295 3148.721436 241.195511 10496.211914 243.138123 3669.316162 243.175201 8683.810547 243.210373 3356.1604 245.135605 3933.605469 245.188904 2031.012695 247.169785 7447.476562 249.18454 4755.493652 251.17897 6110.258789 253.194489 7293.818848 255.177567 2815.77417 255.210434 14043.563477 257.153137 2452.190186 257.190704 7240.484375 257.22464 1709.03418 259.170471 3096.094482 259.205383 2843.955811 261.184937 6232.663574 265.195679 2275.535889 269.189026 3178.509033 271.205414 5681.949219 273.186462 2514.75293 273.219513 5837.483398 277.216278 1970.937622 279.176727 1790.55188 281.125854 1524.651001 281.190155 2366.21875 281.22522 3369.162842 283.210327 1987.533447 283.241547 3228.614746 285.18338 2267.241455 285.221161 2092.981934 287.200684 2389.502441 289.217285 2830.066162 292.188416 2370.485107 293.189789 2991.43335 293.224213 1932.774048 294.136841 7830.776367 297.21933 2494.398438 299.235504 1873.571289 303.231598 2490.423584 307.204681 1676.06543 313.108643 2088.9104 317.244629 1783.121826 321.258575 2476.93042 323.268036 10375.396484 327.230743 7439.017578 328.130188 7612.032715 328.238037 2215.116943 335.236145 2345.91626 335.272644 10039.158203 339.23288 2096.39209 339.269989 2511.385986 340.272675 3331.949951 341.275452 13335.330078 344.170746 1825.921143 345.248077 3001.137451 346.245972 2240.489258 347.259155 2181.460449 350.151703 1855.587891 353.247986 3295.240234 353.284119 66513.5625 354.290283 2366.64624 357.28125 2617.104248 360.298584 1733.388184 362.24173 2957.405273 363.26886 15785.604492 364.262177 1772.254028 373.271515 1886.401611 376.326141 1718.186157 380.258942 1917.141602 381.236847 2360.690918 381.27832 42918.933594 381.316925 5505.49707 382.280792 3225.053955 399.249542 2481.172119 399.286957 29371.138672 399.328857 10246.566406 400.247253 1933.736816 416.20459 3113.451172 416.308594 30022.654297 417.216797 51504.238281 417.265472 18562.587891 417.306854 9714.119141 417.339233 9010.391602 418.223236 2672.047363 END IONS BEGIN IONS TITLE=CCMSLIB00013579325 PEPMASS=417.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 40.0312; sirius atomic difference: 3C, 4H; buddy atomic difference: 3C, 4H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579325 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579325 SCANS=304 54.692055 1043.889404 55.054646 1853.655762 57.070309 2180.528809 59.049637 1914.921143 62.833286 989.79425 63.636452 972.452087 67.054527 1452.702515 69.070221 7354.138672 71.085815 2954.294434 73.028534 1045.384521 74.230972 889.51355 74.901253 977.918152 75.487045 937.947937 77.821274 1060.972656 77.924042 1101.965088 81.069969 2166.600098 83.08577 1313.507324 85.101326 1529.890625 87.577957 1063.410522 89.480309 997.508545 92.433662 982.501282 93.070091 1344.574951 95.08532 2180.752686 95.487854 1020.253174 97.064957 2875.466797 105.07 1413.402344 106.604057 1061.815674 107.085449 3219.627441 109.101341 2688.858398 112.120537 1204.091064 114.099541 1054.545776 115.075531 1309.845215 119.085472 1180.852905 121.101433 1606.949951 123.116989 1225.42627 125.059799 1443.639282 125.096413 1041.134277 128.416382 1025.387573 131.840012 1121.4104 131.845261 1102.921997 135.080658 2246.364014 135.117233 1739.528687 142.335037 1041.51062 143.999893 1121.512329 145.101547 2860.155762 146.106262 1101.357788 147.11702 3922.730713 149.023499 2577.647461 149.096283 7729.230469 150.099594 11526.088867 151.075668 1527.644897 151.103363 5906.240723 159.116943 1555.685425 161.132462 11263.504883 161.138504 1947.527588 173.686493 1372.261475 213.163727 1220.674805 255.210938 9808.435547 256.21402 2340.765625 273.221191 29982.498047 274.225128 5150.82373 285.000183 1122.627319 323.27298 2169.36499 341.283783 18404.279297 342.287476 7223.383301 352.377808 1129.519775 381.316772 5345.588379 382.318909 1915.162109 399.326141 1361.192139 416.387604 1384.845093 417.335571 5084.307129 END IONS BEGIN IONS TITLE=CCMSLIB00013579326 PEPMASS=418.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579326 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579326 SCANS=305 55.054798 1832.849976 60.044891 12510.020508 60.575508 1072.645752 61.048073 2538.780518 65.541565 1184.287598 67.054649 1238.921265 68.057922 2500.595459 68.894089 1086.095093 70.065445 2670.504639 81.070038 5245.855469 91.284683 1249.693604 93.069855 5732.078613 94.065186 15626.876953 94.070793 1853.111328 94.072708 1175.870483 95.085587 5230.57373 96.088936 3004.869629 103.317863 1245.443237 105.069717 3514.424072 106.073631 1490.250122 107.085625 4761.053711 108.08902 1899.185913 109.101143 3853.588135 110.104393 1913.972778 119.085594 27794.910156 120.081032 2708.398682 120.088867 23906.78125 121.092262 6576.119141 121.101334 4552.93457 122.104523 3409.416016 130.06543 3478.332031 133.101562 3044.705811 134.105026 2036.858032 135.117111 3348.367188 136.075638 2790.638672 136.120285 2007.671021 140.070801 2105.369873 146.104095 1373.367432 147.11702 2317.645264 148.075989 8786.379883 148.119797 1821.342773 149.132156 1587.687012 150.136169 2924.284668 154.085999 3006.6604 159.117004 3679.796143 160.120209 1600.3479 161.132263 2590.081299 162.136444 1905.459473 175.148499 1477.994385 199.149002 1491.883057 200.091431 19732.255859 200.151306 2030.850464 201.094238 2104.269775 201.162247 1190.170654 203.173584 1412.701904 212.151672 1941.437012 213.164398 3628.149902 214.166763 6230.509766 215.171448 5280.425293 216.183914 1739.944824 228.181824 2832.590332 230.199722 2480.655273 231.201767 1827.559448 239.179657 2040.480835 240.18158 1612.547974 241.133286 2842.775635 243.149078 4476.393066 244.156708 1527.088135 245.164474 9485.271484 245.216385 1681.120483 254.197601 1520.290283 255.149353 1500.034058 257.164673 2505.915283 264.203613 1502.794189 294.137848 3777.516357 310.520752 1459.135986 315.987335 1591.975342 321.25528 1829.648438 322.260101 3602.430176 323.264618 13333.019531 339.26709 2277.045166 340.26889 2262.075684 341.274506 7214.319336 359.286224 11431.467773 380.293549 3168.851074 382.301453 29029.349609 392.235291 3385.582764 400.311371 28885.150391 418.21109 24150.039062 418.263641 3280.576416 418.32193 23490.228516 419.226379 1637.892334 423.817749 1351.502441 437.07785 1435.784546 END IONS BEGIN IONS TITLE=CCMSLIB00013579327 PEPMASS=429.373 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 52.0672; sirius atomic difference: 5C, 8H, -1O; buddy atomic difference: 5C, 8H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579327 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579327 SCANS=306 71.049568 1434.993164 71.085968 15697.640625 73.481789 735.403931 75.222092 893.580261 78.138985 857.783508 79.054604 13959.917969 79.733269 725.461914 81.033707 1289.948486 81.07019 48319.691406 83.049477 3383.372559 83.085815 21426.820312 85.06498 3958.417969 85.10154 11068.852539 91.054329 14318.24707 93.070099 28970.662109 95.049301 4361.322266 95.085754 52649.277344 97.065079 10020.375977 97.101425 21977.320312 99.044167 1352.328003 105.070122 25518.396484 107.049446 1179.045166 107.085732 42033.933594 109.065201 6735.280762 109.094345 1676.447632 109.10141 39561.503906 111.080452 3625.830811 111.117126 7641.833496 113.000092 16420.302734 117.07 6365.43457 119.085793 25289.820312 121.064972 4739.140625 121.092712 1556.69812 121.101372 29053.0 123.043205 949.955811 123.080475 5221.664551 123.117165 15519.483398 125.09626 9498.853516 125.132187 1290.562988 127.112495 1343.136597 129.069901 4809.310059 131.085709 17203.777344 132.98735 894.941284 133.065125 3553.917969 133.101517 24757.960938 135.08075 5521.54834 135.117035 21875.576172 137.096603 6225.764648 137.132858 8621.038086 139.075241 1395.128662 139.111588 4549.883789 141.069962 1042.259644 143.086029 12926.59375 145.065872 879.740295 145.090897 1496.615967 145.101471 26505.042969 147.080276 3796.836426 147.117203 21126.445312 149.096756 6066.810059 149.132767 15513.926758 151.112 3687.538574 151.148468 3546.006104 151.697418 830.944763 153.091995 1088.229248 155.085999 3675.619141 157.101639 18637.052734 159.117233 31063.470703 161.096207 4154.493652 161.132858 14762.981445 163.112045 7050.059082 163.148773 9365.067383 165.091415 1285.788574 165.127594 1278.348511 165.164627 1112.843262 169.013458 1430.848022 169.026535 18326.513672 169.101151 5098.466797 171.117249 12402.234375 173.097107 970.401855 173.132767 17401.333984 175.112183 24771.882812 175.147507 7091.905273 177.127869 8645.046875 177.163971 5137.897461 183.116989 6439.060547 185.132904 10969.353516 187.148315 12398.070312 189.112686 1701.515137 189.12764 9187.367188 189.16423 4983.162109 191.143158 3439.756104 191.18074 1265.359619 197.132751 8698.529297 199.148422 11551.195312 201.12793 1367.016113 201.164154 8653.541992 203.143951 4159.666504 203.17981 3383.431152 205.159088 1138.82312 207.137466 1285.095459 211.14888 10451.399414 213.164185 9953.100586 215.143494 1811.314819 215.179871 4285.982422 217.159073 4979.092285 219.174316 1544.887695 221.226959 1986.543823 225.164536 11476.100586 227.179962 6152.507324 229.158997 6412.947266 229.194778 1811.183716 231.174988 1389.798218 231.211411 1942.4646 233.227127 3261.478271 237.164566 1519.319702 239.179672 9139.612305 241.195282 1837.320068 243.174728 5354.457031 243.211227 4071.04834 247.242233 4776.707031 252.186768 3392.185791 253.195557 16132.974609 255.212021 4113.693848 257.190521 7052.29834 261.221985 3747.08667 267.210999 8408.463867 269.225769 1163.651733 271.20575 11288.015625 271.236755 1381.174805 273.220856 982.531372 273.25647 1750.19104 274.887299 870.519348 275.202728 922.659973 275.276672 1032.618164 281.226898 9508.698242 283.243103 828.967896 285.221466 9319.269531 285.253693 1819.196655 287.273376 1255.76123 289.215942 1511.314575 295.241608 11050.189453 297.256714 1144.155396 299.237885 7931.42334 299.269409 1353.892334 303.231903 4716.421387 309.257812 7904.273926 311.272949 1607.528442 313.252289 8290.854492 313.288086 1615.570679 317.248108 5035.739258 323.274323 5390.982422 325.290436 1799.606323 327.270172 7798.338867 331.264038 4859.655762 337.288879 3028.414551 341.286194 5790.601562 345.277618 3958.051514 345.316864 1023.718811 351.306427 3432.259521 353.320923 1596.479736 355.299622 1330.597778 359.294861 4652.150391 373.309967 1133.368164 383.365997 4506.442383 393.352631 52715.648438 410.921356 1079.758301 411.363342 87177.914062 429.253204 13653.320312 429.309418 7874.683594 429.373688 100150.945312 443.523529 925.347595 447.348724 15370.09375 448.349121 3690.155518 END IONS BEGIN IONS TITLE=CCMSLIB00013579328 PEPMASS=434.238 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 56.934; sirius atomic difference: -8C, -9H, 7N, 4O; buddy atomic difference: -4C, -5H, 1N, 6O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579328 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579328 SCANS=307 55.02636 1291.234131 55.054817 7940.058594 56.030235 1169.100464 57.070374 5730.480469 66.808037 1318.256714 67.054588 21520.496094 69.03389 1963.566528 69.070267 7362.570312 69.084 1309.680664 71.049789 1832.081787 71.085945 2099.730225 76.039581 168496.65625 79.054443 12064.225586 79.817001 1274.252075 81.070061 62436.355469 83.049332 7010.48291 83.08577 16297.645508 85.028671 7784.324219 85.064941 27890.158203 85.101036 1773.647339 90.683403 1264.270264 91.054214 5344.018555 93.069939 34808.710938 95.085617 48893.589844 95.091362 2391.695312 97.064766 2547.029541 97.101501 12589.552734 99.080513 3339.197754 105.070084 11644.366211 107.049103 1619.886841 107.085564 34706.246094 109.064873 6951.242188 109.101242 24551.546875 111.044075 6585.685547 111.080505 2245.814453 113.023819 2400.200928 119.085625 13464.28125 121.064743 2583.133789 121.101204 52669.164062 122.104477 1626.282349 123.080856 1510.906982 123.116623 17121.773438 125.059532 6978.793457 125.096275 3159.974365 129.054596 20118.292969 129.06955 1938.974854 131.03392 2789.006836 131.08551 10623.109375 133.101074 14182.126953 135.080231 8011.793945 135.116852 32762.640625 137.096329 1460.307861 137.132645 13955.430664 139.075424 9212.020508 139.111771 2505.450684 141.018356 7370.625977 145.101334 11871.036133 147.116821 15712.917969 148.119995 1879.847412 149.096588 5414.95166 149.132462 19162.035156 150.136368 1636.744019 151.11142 2783.584473 153.091583 5879.112305 157.101501 2735.740723 158.045242 1438.702271 158.081406 9484.388672 159.029648 2353.958008 159.117218 16617.816406 161.132736 34566.003906 163.111511 6168.567383 163.14827 170592.03125 164.152023 7640.48291 165.127609 1976.325195 171.117126 1842.384644 172.096634 8083.056641 173.132401 7567.685059 175.148636 12525.694336 176.05574 1677.361206 177.127975 10354.458008 177.163574 12164.896484 179.14328 2249.443848 181.158859 69461.65625 182.161896 2276.318115 187.148117 31623.478516 188.152527 1935.368042 189.16452 10833.617188 191.143188 3464.056641 194.065704 1979.196289 199.147751 6374.998047 201.164047 10561.166016 202.167465 2178.753906 203.180023 7182.702148 205.158676 26249.767578 205.194794 1613.681274 213.163773 20761.066406 215.180237 10747.518555 217.157288 1915.930176 217.195404 3152.802734 223.149155 2548.711914 223.169662 36260.902344 226.144501 5997.199707 227.179016 11200.980469 229.196198 10259.125977 231.174789 2037.912231 241.17926 8822.228516 241.196915 7256.498535 243.211288 2912.35083 245.18895 1811.912842 252.159378 2069.913818 253.195023 2300.694336 258.149414 9204.614258 267.210693 1695.499268 323.272858 75061.039062 324.275909 11972.981445 340.209015 1558.309937 340.269043 1660.269531 341.284149 56295.292969 342.286865 10672.696289 357.27951 2769.29834 415.303467 6765.049316 416.316406 149832.90625 417.32019 30542.892578 425.447449 1509.287354 433.217224 2038.006714 447.347351 16185.492188 448.352783 2994.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013579329 PEPMASS=434.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579329 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579329 SCANS=308 55.054779 2824.293213 67.054573 12063.426758 69.070213 2599.020996 70.065529 1341.122559 71.085922 5014.677734 71.20414 1075.142822 76.021828 1621.298706 76.039505 37399.269531 77.042885 2535.623047 79.054398 9606.101562 81.070068 22012.908203 82.073128 1637.193481 83.085571 8424.34082 83.858131 1196.484253 85.064919 9081.512695 86.006126 1408.871338 86.096588 1654.948242 86.154663 1121.155518 88.039421 11107.329102 91.054199 6319.086426 93.069778 17314.431641 95.049072 1976.249268 95.080002 1817.412109 95.085388 17998.626953 96.089088 1536.050293 97.064125 1411.69043 97.101036 9106.788086 99.02636 2329.035889 99.080185 1788.829224 105.070175 11407.235352 106.073265 1667.704834 107.085579 13762.801758 108.0886 3173.761963 109.101143 11201.242188 110.104294 1519.805298 111.026299 2910.124512 111.080292 4822.118652 112.887283 1344.477295 113.096069 2557.993164 119.085342 8791.763672 120.088593 1938.180908 121.101288 15207.885742 122.026947 20925.607422 122.104156 2750.037842 123.116547 1603.154663 125.09613 11561.197266 129.07048 1357.740112 131.085281 3259.240479 132.011581 1408.116455 133.101028 11762.282227 134.104553 1992.89917 135.080048 1615.151245 135.116669 9227.521484 135.27243 1205.041992 136.119873 2710.378662 145.100845 6435.791992 146.10405 1961.328491 147.116669 16675.751953 148.119766 5160.899414 149.097153 1560.375 149.133102 9323.273438 150.136047 5676.026855 151.112076 5667.360352 155.088715 5384.820801 157.101578 2392.381348 158.081604 9878.333008 159.084457 2707.6604 159.116867 6724.909668 160.120621 2968.988281 161.132568 11256.487305 162.135788 6305.611816 163.111618 3131.865479 163.148361 2976.233887 167.089249 2241.302246 171.116791 2273.329834 173.117172 5467.775391 173.131866 2717.01123 174.136124 2944.063477 175.147827 6544.365234 176.150864 6223.916504 177.12764 6038.793945 178.130371 1720.455933 185.132599 5424.463379 187.079102 6841.264648 187.147675 2092.762207 188.151901 4889.718262 189.111893 8504.304688 189.12735 1823.772583 189.162933 1733.718506 191.14267 1655.471069 195.138702 1741.72876 198.135681 1334.299316 199.147614 2309.453857 201.163956 2824.167969 202.089584 2933.915283 202.166779 6595.964844 204.105103 17196.458984 209.09819 2181.14502 211.147797 1974.153564 212.150925 1854.301636 214.166763 2386.0 215.097931 2401.787842 215.179535 1530.115234 216.183121 3189.875 225.163254 1579.79834 226.167114 1442.046631 227.11026 5168.100098 228.183548 2341.352051 230.199203 1678.834106 240.181778 1627.189819 241.194092 2025.490723 244.137665 9998.238281 252.161469 1611.933716 259.205597 1504.864746 267.180847 1398.879761 277.215698 31899.273438 278.21994 2432.162598 293.191162 4604.376953 295.225037 7366.375977 309.187103 2912.818115 311.20282 2991.310059 316.157227 8814.478516 321.256317 2243.384521 322.261322 17620.601562 323.263641 6801.725586 339.267975 1599.491211 340.271332 16082.607422 341.274231 5507.172852 352.230103 1663.529541 398.235992 39937.910156 399.23822 5358.169922 415.303192 20897.816406 416.246033 18262.578125 416.306458 9818.765625 447.345428 5533.255371 END IONS BEGIN IONS TITLE=CCMSLIB00013579330 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 57.0209; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00005435532, glycolithocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579330 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579330 SCANS=309 51.21677 6275.601074 55.054649 14185.266602 57.070404 7889.156738 67.054634 40996.898438 69.070091 16136.174805 76.039528 1090398.875 77.899651 9219.366211 79.054359 13943.232422 81.069977 153934.28125 83.08567 44296.210938 85.064857 226519.46875 85.408539 6426.686035 88.989746 7170.663574 93.070007 49986.054688 95.085579 150269.046875 97.101433 14851.75 105.069832 65417.183594 107.085533 131730.171875 109.101059 118747.734375 114.056267 9226.950195 117.069733 10825.386719 119.085426 69777.171875 121.02771 8229.359375 121.101158 119404.632812 123.080444 8321.331055 123.116585 73527.875 125.09597 10846.053711 131.084991 35228.40625 133.101425 90694.5625 135.11676 219492.828125 137.0961 16722.40625 142.590485 9422.402344 145.101028 66919.726562 147.117065 112526.484375 149.132599 177926.75 151.11145 31846.835938 157.101105 14079.967773 158.081207 121693.023438 159.116989 117133.882812 161.13269 137474.96875 163.111572 17578.859375 163.148254 101764.84375 165.127762 17942.423828 171.117096 10785.560547 172.096832 34273.941406 173.132294 73499.132812 175.14827 104611.585938 177.127625 120517.992188 177.164017 60118.609375 179.142914 15072.171875 184.095627 9811.633789 185.132996 18768.564453 187.147888 101475.828125 189.163666 100698.429688 191.14241 68679.164062 193.159607 8080.937988 199.148422 53431.550781 201.163422 88643.8125 203.17952 78268.84375 205.15831 41480.632812 212.128342 8496.236328 213.164352 133526.6875 215.178619 99703.96875 217.195221 53127.21875 219.174683 32359.337891 226.143768 42039.765625 227.179382 109113.804688 229.194687 88579.015625 231.17421 14687.082031 231.209885 17780.236328 233.190933 9021.025391 238.144119 11036.797852 240.159866 40340.800781 241.195328 98022.125 243.211121 36811.917969 245.191055 31588.818359 252.159348 51948.085938 253.195511 12395.015625 254.173965 10552.898438 255.210571 19713.269531 259.205841 19477.349609 266.174835 37232.253906 267.21109 30023.431641 280.190125 15410.769531 292.189484 9322.084961 299.272125 11328.108398 306.205414 8953.666016 320.221588 16347.663086 323.273041 736240.5625 324.275879 71769.65625 341.284058 559427.875 342.286346 64448.011719 416.315948 1015641.375 417.31955 133256.90625 434.32724 19459.669922 454.256073 8430.196289 END IONS BEGIN IONS TITLE=CCMSLIB00013579331 PEPMASS=449.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 72.0415; sirius atomic difference: 8H, 4O; buddy atomic difference: 8H, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579331 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579331 SCANS=310 55.018322 2402.777832 55.054668 17972.908203 56.524311 1341.155884 57.033974 7105.032715 57.070332 76100.351562 58.073452 1456.724243 59.049492 2306.120605 59.052357 1197.713745 67.05452 63172.992188 67.057953 3157.45459 69.033638 1456.758179 69.070152 28944.060547 71.049355 15140.612305 71.085785 24506.09375 72.080894 2232.221924 77.800194 1431.852539 79.054337 28637.742188 81.033478 1755.255981 81.069969 96136.359375 82.073181 1435.380005 83.049286 11720.078125 83.085632 32927.207031 84.088943 1494.432983 85.064911 11141.769531 85.10128 2846.497803 86.096436 9865.533203 87.043724 3147.932373 88.075684 1394.704712 89.059517 2322.55957 91.054161 35348.667969 93.069862 62009.488281 94.073296 1591.441895 95.049057 10230.634766 95.085464 95066.179688 96.088524 3330.351318 96.818459 1735.750244 97.06469 30968.714844 97.101181 23371.003906 99.043785 2759.496826 99.080513 12660.188477 100.970741 1541.813721 101.059402 2049.399414 105.069885 45824.871094 107.049072 3736.974854 107.08548 60120.847656 109.064743 15713.464844 109.101204 55975.160156 110.067352 1555.053467 111.037201 1619.07312 111.043968 10252.78125 111.080276 13889.264648 111.116783 2484.600098 113.059486 6510.677734 113.096016 7151.165527 117.069817 22742.878906 119.077446 3098.685791 119.085487 62125.625 119.094025 2011.877075 120.088753 6125.033691 121.065109 11186.132812 121.101112 75063.460938 122.104759 3066.018555 123.0802 23254.242188 123.116722 27040.958984 125.05954 3420.819336 125.095947 23277.740234 127.07505 2403.548096 127.11161 38469.394531 129.054932 1752.069092 129.069641 9743.929688 131.085526 46698.851562 133.064743 2793.64502 133.10112 75994.21875 134.104904 3580.820801 135.080307 17761.46875 135.116653 48678.898438 136.120438 3468.205078 137.096359 13566.391602 137.132568 11658.577148 139.075241 1785.576172 139.111435 3459.663574 141.12738 19644.322266 143.070984 1793.996216 143.085419 14359.966797 145.101044 33343.210938 147.080536 3798.584717 147.104996 2773.000244 147.116776 77712.0625 147.863586 1500.990112 148.119614 2773.48584 149.096085 20755.611328 149.132431 21426.740234 150.100311 2202.762207 151.075577 1894.763916 151.111633 12325.9375 151.147995 7565.789062 153.09108 11203.202148 153.12738 3163.482666 155.106552 3664.412354 155.143127 5903.056641 157.100967 23911.441406 158.105057 1923.497803 159.116577 24838.5625 160.120514 2411.433105 161.095871 7808.254395 161.132416 33974.679688 163.111832 14762.555664 163.14798 18462.632812 165.091187 2641.445801 165.127319 17840.330078 165.164169 7799.088867 167.106094 12212.672852 167.143036 3217.926758 169.101486 10658.583008 169.158798 21866.701172 171.102661 3015.59375 171.116653 20272.708984 173.096848 2148.781738 173.11795 2620.991211 173.132294 14750.095703 174.135971 1857.816528 175.11174 25316.414062 175.148132 19592.304688 177.127274 10455.249023 177.163315 13131.994141 179.142532 13146.863281 181.122391 5822.592285 181.158295 10735.399414 183.115784 10670.611328 183.174637 16450.105469 185.132614 27684.130859 187.111771 2881.902588 187.147903 14312.345703 189.111618 11604.834961 189.12735 21814.248047 189.163849 16271.374023 191.143051 2941.549561 191.17952 19266.835938 193.122253 25618.646484 193.158707 10001.896484 195.138 5878.905762 196.450577 1827.825317 197.132446 10133.432617 197.152191 5220.749512 199.148071 21098.570312 199.166565 3141.176758 201.127136 3331.119629 201.164154 18012.708984 203.143646 12082.481445 203.179077 8204.81543 205.160156 1973.92041 205.195114 18560.359375 207.137909 33950.0625 207.173645 3722.822998 208.139389 1706.703735 209.15329 5652.560059 209.189713 2285.241943 211.131302 3370.080078 211.148102 9411.857422 211.16687 1888.600952 213.146866 2073.199951 213.16507 3209.905518 215.178848 17089.648438 217.15831 8708.710938 217.193848 2437.001221 219.173447 13519.344727 219.209778 2862.650146 221.154129 9740.182617 221.190857 5483.993652 223.130569 1701.307983 223.169952 3081.481934 225.14801 7814.457031 225.166122 3259.657715 225.18457 2511.751221 227.127441 18882.355469 227.17894 3243.264404 229.143448 8500.306641 229.194855 3145.833984 231.174835 1955.097778 231.210312 7173.041992 233.153091 2788.699219 233.189148 11332.714844 235.169449 8469.397461 237.184631 17823.207031 239.18132 2647.216797 241.195587 10166.388672 243.158615 25371.660156 243.210007 3043.896729 245.137848 23866.167969 245.226089 2530.68042 247.167679 3077.612549 247.20517 6577.326172 251.163971 1894.827637 251.201599 2147.564697 257.226959 14028.907227 259.204498 2309.503906 261.220459 2845.634521 261.960815 1866.09314 275.236053 6764.638184 277.216583 1949.66687 285.259949 1586.901733 292.995728 2220.132568 295.558746 1927.1875 313.253021 2667.255127 313.287231 5327.210449 317.246094 2497.548096 323.272766 29299.683594 324.278046 2118.534424 331.262726 2852.484863 335.258759 2190.30542 341.283936 55294.980469 342.286591 7472.699219 347.468445 1742.533813 349.3125 1787.541138 359.294556 193468.71875 360.299469 23529.337891 371.98764 2798.609619 372.983429 3504.291504 376.292755 3034.516602 377.194946 18417.310547 377.305023 90921.4375 378.19986 1952.083984 378.30899 11732.011719 395.007965 1770.987061 395.315552 9295.667969 413.017456 2635.562744 413.169922 7426.392578 413.324463 1740.786987 414.170929 1957.560303 415.232483 9210.594727 432.008362 2263.978271 433.004211 2672.678711 447.346893 17901.048828 448.351044 6044.745117 448.992218 29810.199219 449.149231 3743.946045 449.250183 20246.474609 449.995453 7085.201172 450.058228 1789.391846 450.254425 2174.859863 END IONS BEGIN IONS TITLE=CCMSLIB00013579332 PEPMASS=816.591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 407.3101; sirius atomic difference: 20C, 37H, 7N, 2O; buddy atomic difference: 24C, 41H, 1N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579332 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579332 SCANS=311 53.696243 1501.069702 54.488598 1507.233398 57.070145 2074.510742 65.193443 1336.146606 67.054459 1719.294067 69.069832 1626.87439 70.065201 2315.921387 71.085556 2796.948975 78.969505 1438.752563 79.053986 2437.815186 81.069641 10585.050781 83.085281 2400.155762 85.064674 2218.456299 86.095985 2615.259766 89.737663 1640.081787 93.069473 5763.268555 95.085648 14236.40332 99.043472 2683.723389 101.059555 3883.903076 105.069496 8357.920898 107.085533 13962.733398 109.101051 12083.978516 110.726944 1433.666016 117.069984 1423.450562 119.085037 8204.211914 119.547012 1632.70459 121.101166 12614.105469 123.116379 6930.626953 126.02179 3941.672852 129.102707 1540.34729 131.085587 8451.171875 133.101013 8881.871094 135.116592 9463.251953 145.101166 37680.417969 146.104568 3068.310303 147.116928 17648.769531 149.096313 2314.963135 149.132553 15228.618164 151.111206 2153.949219 157.100555 2374.315918 159.116196 21384.777344 160.090485 1637.183838 161.132202 16699.337891 162.136017 1965.727783 163.111755 1638.239868 163.147797 6545.413086 166.087219 1648.848389 167.105988 2811.315918 169.026031 2255.313477 173.132217 10542.523438 175.11116 1962.956665 175.147919 10875.291992 177.126297 2296.442871 180.101364 2031.333862 183.116394 1896.937988 184.073135 2960.44043 185.130569 5978.142578 187.148193 2369.86084 191.144257 2023.31189 193.122635 7393.213867 195.137543 6286.873047 199.148438 15325.918945 201.163498 11504.213867 204.228806 1762.912109 207.137894 10111.067383 209.132538 10484.154297 209.151871 2068.82666 211.148148 8306.055664 213.163925 22803.117188 214.168045 1860.514771 215.179474 16258.108398 219.137161 1978.849121 221.153488 3021.685791 223.147522 2419.126953 223.168503 3157.562988 225.162521 3433.623047 227.143906 11213.913086 227.178101 11704.814453 228.149979 2171.858398 229.158066 2702.768799 231.173599 7958.154785 235.169052 1806.562256 237.1633 2114.700195 241.158539 2330.166504 241.194992 10879.648438 243.174377 3158.900391 245.153519 21478.189453 246.156067 2738.558105 247.168869 18368.496094 255.174026 2718.976318 255.210129 2377.602051 259.168854 13517.764648 261.18515 12602.810547 269.04071 1859.295044 271.200623 1690.927979 273.184326 7130.055664 285.188232 1911.110596 285.241425 73581.523438 286.244751 14034.463867 299.194519 1749.644165 309.256653 126780.125 310.260681 37588.269531 311.261292 2525.170654 313.215576 2659.525635 319.241302 26121.566406 320.243134 8201.06543 327.266113 5952.237793 337.252075 64139.871094 338.255463 17620.886719 353.246094 6817.805664 354.249847 2540.59375 355.262878 503577.9375 356.266388 131649.96875 357.269165 9846.15332 371.259918 2838.709717 373.273438 521986.0625 374.276825 122964.914062 375.279541 13326.295898 391.284119 200677.171875 392.287628 56942.796875 393.289673 2879.016357 408.248627 3022.463623 413.266754 9437.973633 426.265106 4129.311523 426.321014 46487.386719 427.325134 11508.492188 447.345978 9078.928711 448.352173 2818.231934 738.176453 1871.963989 END IONS BEGIN IONS TITLE=CCMSLIB00013579333 PEPMASS=765.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Dihydroxylated bile acid (delta mass 372.2661; sirius atomic difference: 24C, 36H, 3O; buddy atomic difference: 24C, 36H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579333 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579333 SCANS=312 55.021378 1254.756348 55.055027 2401.598389 55.348011 1149.547363 56.126068 1373.819092 59.78434 1303.842163 61.801491 1454.117432 67.055161 9400.802734 67.972107 1594.888794 69.070877 6819.312988 74.433701 1432.467407 79.054771 4393.078125 81.070023 38661.144531 83.086472 8307.041016 85.065834 8518.082031 91.055214 3410.259033 93.070953 22811.587891 95.085564 37871.167969 96.089462 2492.242188 97.065575 3100.635254 97.102211 2120.654053 99.045029 8075.848633 99.081154 1864.400513 101.060814 8723.575195 105.070045 15341.794922 107.08567 33066.871094 109.065491 2373.644287 109.102623 39383.578125 110.105362 2107.61377 111.081528 3096.277344 119.085716 18749.287109 121.101486 40709.214844 123.081894 3870.289062 123.110558 1663.347534 123.118507 9956.055664 125.097466 5683.414062 131.078186 1875.50354 131.087418 9203.78125 133.101425 27347.050781 135.082458 3518.468994 135.117142 54939.394531 137.098267 6426.140137 137.133942 2071.570312 139.076981 2222.0 142.313416 1648.840698 143.087479 2827.116455 144.41507 1595.529785 145.10141 57897.480469 146.106064 3673.766602 147.117096 52441.734375 148.121918 3672.842041 149.09758 5647.96582 149.121689 3065.202148 149.132538 48745.015625 151.113831 7838.935547 153.081467 1779.672729 153.093292 8181.814941 155.108215 1750.755005 157.103287 7111.71875 159.119019 23028.705078 161.098526 2085.848145 161.132446 47079.992188 162.137695 2908.763184 163.113434 3997.417236 163.14856 17341.044922 165.129623 8996.078125 167.108902 10460.981445 167.712631 1611.675049 171.119354 6374.119629 173.135422 15704.294922 175.114166 1603.415894 175.148346 41199.039062 176.154037 1871.557495 177.130524 7587.849121 177.166214 7264.627441 179.108215 2176.074463 180.104446 2578.11499 181.122772 18441.736328 183.119507 6828.886719 185.13559 9262.145508 186.13765 1766.327515 187.114105 2186.706543 187.148895 18079.574219 189.114136 2100.873047 189.129929 2244.541016 189.164246 23683.378906 189.527008 1575.229126 190.169174 2071.543701 191.146103 8487.061523 193.123383 11671.505859 195.138428 23595.070312 199.148987 21369.650391 200.153381 1798.859741 201.164337 31355.65625 202.170319 2448.891113 203.147125 8328.214844 203.179718 17045.416016 205.12468 1972.915039 205.161713 3532.691162 206.123199 1968.968384 207.138214 13365.370117 209.135193 7965.603516 209.157028 11179.507812 211.148529 11641.286133 213.164261 23286.396484 214.169281 2133.129883 215.179489 45895.125 216.185532 5757.078613 217.162476 3035.358154 217.198944 8136.914062 219.142044 3077.839111 221.157303 18604.65625 223.150482 5567.13623 223.17308 9119.345703 225.164185 15421.461914 227.146469 9791.678711 227.179184 15956.662109 229.158813 13086.586914 229.194748 18225.076172 230.165497 1982.207153 233.155914 3037.925781 235.169312 14246.84082 235.688049 1800.135254 236.175797 1945.412964 239.182785 3439.650879 241.162659 2563.244873 241.19873 8562.402344 243.177185 7296.010254 243.214737 22320.46875 245.157913 10529.699219 245.192276 2886.658936 247.173264 22452.283203 249.189163 9790.871094 254.998993 1708.16333 255.177719 8422.954102 255.213913 2493.634521 257.194794 2013.258911 257.229492 2639.604492 259.173157 9674.678711 261.184723 35389.128906 262.191223 3778.743652 263.204681 2481.187256 265.200378 2581.473145 273.189514 3418.783691 275.199799 15070.280273 287.20462 2851.462158 295.247467 2933.441895 297.224915 2285.396973 301.218933 3863.364258 309.224731 6463.990723 309.25705 136350.953125 310.260071 36664.8125 311.271027 1892.222778 319.241364 23668.435547 320.250366 7906.768555 321.257416 26783.828125 327.272308 5807.405762 337.215332 4399.234863 337.252075 94943.9375 338.255859 20677.617188 339.268127 57060.996094 340.238403 2377.738037 340.274872 3407.498291 355.203156 8937.313477 355.263306 264200.75 356.201874 1994.533936 356.266632 60258.082031 357.27887 448352.8125 358.282349 55335.714844 359.290466 3798.704346 373.229156 10876.447266 373.273865 226417.25 374.277161 60460.128906 375.216248 13613.140625 375.287445 16108.836914 376.219238 2127.902344 377.236633 7420.293945 391.284241 56278.359375 392.287689 15483.042969 413.27063 1905.591553 447.347687 14010.482422 448.356628 2921.463623 END IONS BEGIN IONS TITLE=CCMSLIB00013579334 PEPMASS=747.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 338.2612; sirius atomic difference: 24C, 34H, 1O; buddy atomic difference: 24C, 34H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579334 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579334 SCANS=313 79.054726 2860.318359 79.744888 1661.74353 81.070282 17653.242188 83.086052 4752.094238 91.054375 3409.626953 93.070183 8698.837891 95.085732 16897.742188 99.044151 3053.705811 101.060051 2918.294922 105.070145 10827.041992 107.085739 17953.6875 109.10141 14288.560547 119.085648 14019.696289 121.065063 3362.129639 121.101288 15479.954102 123.042076 3915.458984 123.080742 5265.027832 123.116867 5718.320312 125.096275 8637.257812 126.022537 8770.121094 131.085968 7529.396484 133.10144 12503.924805 135.081223 9521.462891 135.117172 10707.254883 137.095917 2259.821045 143.085587 2764.837646 145.101593 18582.546875 147.116943 18824.609375 149.030258 1838.466919 149.097076 3086.080566 149.13269 12154.790039 157.10144 5046.179199 159.116699 12020.292969 161.132874 11923.849609 163.148956 7915.416992 167.107483 2031.851685 169.102188 2757.880615 171.117325 6575.118652 173.096252 2859.250244 173.13324 9894.991211 175.112381 3715.75293 175.148544 6292.626465 183.117172 3183.954102 185.097137 3043.092285 185.133545 6688.575195 187.149231 4397.436035 189.165253 2506.706543 193.121643 2150.653564 195.138 3087.838867 197.133682 2260.145752 199.148407 14432.789062 201.163513 10521.369141 203.179123 3133.844482 207.139282 2134.433105 209.132767 6615.216309 211.148605 6379.490723 213.163315 9151.495117 215.143478 2258.192139 215.180267 18971.808594 221.154526 4102.758301 223.149033 2557.218506 225.164764 5489.026367 227.143188 17599.208984 227.179077 4298.091797 229.158554 3347.663574 229.195084 2685.302734 233.154236 2225.54834 237.164215 3274.139893 239.179947 3670.086426 241.159637 5615.107422 245.153915 12385.918945 247.169952 8238.69043 253.19458 3132.334229 255.17485 4178.557129 259.169373 5191.556152 261.186157 4144.417969 267.20816 2259.078857 273.186035 3556.90625 275.201538 2550.276367 281.189789 1999.546265 305.075012 2442.057617 309.25824 60472.269531 319.241699 9921.958984 321.257355 3746.317627 327.588806 2030.064575 337.253174 35508.949219 339.268738 5532.555176 340.275787 2823.640137 355.264099 138580.359375 357.279419 44442.679688 373.275238 24048.228516 409.878876 2026.207642 452.049347 2126.199463 464.282196 4685.282715 465.286621 7104.961426 512.243958 2046.325195 729.545349 15575.920898 END IONS BEGIN IONS TITLE=CCMSLIB00013579335 PEPMASS=926.722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 517.4249; sirius atomic difference: 31C, 55H, 3N, 3O; buddy atomic difference: 31C, 55H, 3N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579335 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579335 SCANS=314 50.082726 830.31012 54.469921 956.085449 58.065731 6066.016602 58.158634 819.631042 61.007099 857.639709 63.573036 775.09314 63.939056 933.788025 67.054672 1241.291992 68.676567 941.317017 69.070396 1499.617554 69.96595 871.650696 70.065605 8645.99707 72.0812 19708.298828 76.076103 3823.194336 81.070175 4124.834961 84.044731 4654.210449 84.081055 4863.732422 86.096657 9631.869141 91.054367 1128.015137 93.07016 4819.970703 95.085831 5539.005371 97.547211 955.75531 98.060356 1386.223999 100.075752 1010.116333 102.769997 992.126038 102.83223 940.872314 105.070251 3909.852051 106.50296 1069.700439 107.085892 5543.997559 109.101585 1800.105103 110.710228 1026.134155 112.076088 58026.195312 112.112419 14169.552734 113.079628 2347.67334 114.091736 17676.050781 119.086121 4805.360352 120.081078 2236.766357 121.10157 1719.663452 126.629906 1169.834595 128.107819 1278.341431 129.139282 7953.081055 130.066406 1022.637939 131.086304 4058.390869 131.605011 954.035095 133.1017 4258.367676 135.117264 4124.313965 136.076233 2414.50293 140.10762 1697.168823 145.101685 5227.298828 147.117233 4839.604492 148.00415 1271.672363 157.101639 2337.272217 159.117065 5045.972168 161.132599 2282.405029 171.117767 1660.023315 173.133118 1288.621704 175.148773 1747.193359 177.127594 1149.481079 180.139084 1858.200317 183.118027 1551.86084 185.133163 4370.023926 186.135483 1361.204956 187.149033 4941.268066 191.144043 1211.943726 194.154602 1614.224487 199.149323 4758.287109 201.165344 1710.455688 209.13327 6108.408203 211.148911 9323.668945 213.164917 5109.737305 223.148819 1566.887573 225.164307 1956.647949 227.143372 1889.735474 237.164413 1347.736694 241.159317 1308.78125 243.176941 1151.592896 263.179657 4033.695557 266.807037 1077.095215 269.189758 1149.778809 293.227417 4156.094238 294.230865 1803.642334 295.242676 4825.246582 301.438568 1055.560669 311.237396 8651.388672 313.254364 1081.325317 319.242828 8032.789551 320.245392 1477.261719 337.253571 9193.761719 338.255432 2037.831665 355.264343 4919.732422 367.299683 1565.165894 373.274597 5830.399414 381.312317 4416.755371 385.312836 1842.181763 394.311707 22918.904297 395.315063 5656.200195 412.321716 37211.539062 412.954773 1310.983521 413.325226 10758.204102 430.332245 38726.949219 431.336334 10774.512695 444.346405 1408.657227 447.328888 2445.102539 448.342987 108955.703125 449.346497 31791.880859 462.358643 10747.597656 463.362183 1849.484497 500.423187 1500.677856 519.416565 1798.042603 520.422974 1644.740723 536.445801 3688.357666 643.423096 1349.808594 869.982849 1430.283203 926.722778 11768.314453 927.725586 12213.311523 END IONS BEGIN IONS TITLE=CCMSLIB00013579336 PEPMASS=779.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579336 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579336 SCANS=315 59.074764 2409.737305 67.63105 2823.63208 74.076187 2795.439697 79.055046 7000.085449 81.070602 30626.425781 85.065689 7687.612305 88.534363 3196.945068 93.070526 14771.603516 95.049896 4853.881836 95.086243 41564.199219 97.065178 5140.091309 99.081184 4315.122559 101.060364 6773.123535 105.070648 15805.28125 107.086319 20228.091797 109.065399 30979.181641 109.101723 24843.822266 111.081108 3918.160156 113.05986 4019.098633 113.915756 3060.990967 119.085602 22578.666016 121.065186 5091.671387 121.101707 17593.185547 121.749588 3147.150146 123.081039 18125.722656 123.117592 6306.084961 125.060959 3678.440918 125.09671 6364.999023 127.076012 6314.258789 131.085632 10926.478516 133.101944 17092.689453 135.117432 21947.230469 137.096542 14335.733398 143.086624 4580.606445 145.101517 23820.970703 147.117416 28869.394531 149.097107 4622.884277 149.133179 12605.075195 151.112244 17010.279297 153.091125 6934.138184 153.127991 3429.340332 155.086166 5213.127441 157.10173 19737.710938 159.117554 33552.347656 159.129242 3534.207764 161.096634 3811.4729 161.132965 19869.197266 163.111694 7923.873535 165.091019 5756.111328 165.127563 4241.308594 167.107773 5164.018066 169.086792 4054.373047 169.101242 5465.040039 171.118103 5796.315918 171.659653 3342.252197 173.096191 4353.499023 173.132843 14443.708008 175.112183 15178.460938 175.148788 8058.356445 177.128723 5888.977051 177.163818 3312.781982 179.106079 3504.950684 181.122757 14262.521484 183.117645 5735.867676 185.13353 16202.711914 187.148727 13656.197266 189.128616 3688.32373 189.164703 5653.906738 191.14386 6751.618652 193.123489 12284.321289 195.101685 4477.220703 195.138351 7608.958496 197.132172 6728.14502 199.149597 14707.334961 201.164795 7606.750977 203.143295 11857.213867 207.138702 5735.163574 209.133133 20877.792969 209.152328 3625.754395 211.149399 15538.498047 213.164795 31838.730469 215.145218 4752.746094 215.180618 7494.530762 221.154434 21238.896484 223.149216 14561.645508 225.16423 16400.167969 227.144562 26327.845703 227.180344 18216.775391 229.160477 7279.363281 231.174744 4569.067871 235.170105 4981.416992 237.165451 7033.095703 239.163116 4646.371582 239.542755 3473.577148 241.158936 5122.650879 241.195663 15165.643555 243.176147 7300.155273 245.153397 34882.292969 247.170761 15919.547852 255.175415 14231.905273 255.211594 6235.634766 259.169708 7282.632324 261.186646 5717.063965 271.171143 18323.78125 273.18576 3759.713135 289.21814 6909.417969 291.232971 7249.505371 295.206696 21766.126953 295.239746 4950.458984 299.202148 17762.251953 307.239136 3751.561035 311.203186 13485.490234 313.217773 5249.357422 317.181763 3247.552734 317.210144 28398.482422 319.241821 41391.453125 335.238647 58504.785156 336.242371 18531.505859 337.253937 111451.460938 338.259308 3776.14624 343.267395 5664.287598 353.248566 131321.40625 354.250671 38669.519531 355.263855 317827.9375 356.268219 12628.018555 364.508881 3836.818604 371.259277 93247.9375 372.057037 5068.344727 372.261108 32199.421875 373.274048 38287.121094 389.27179 13990.990234 408.746979 4332.700684 606.853699 3761.73584 725.509216 5605.230469 779.543274 19249.242188 END IONS BEGIN IONS TITLE=CCMSLIB00013579337 PEPMASS=816.592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 407.3101; sirius atomic difference: 20C, 37H, 7N, 2O; buddy atomic difference: 24C, 41H, 1N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579337 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579337 SCANS=316 63.937347 1350.110474 69.069557 1697.765747 70.065041 1355.253418 76.169609 1438.375977 76.236931 1336.420532 79.054207 1551.586914 80.261513 1335.22168 81.069656 6234.44873 82.528107 1284.911377 86.0961 1646.376099 90.763458 1344.023071 91.053513 1344.346802 95.084915 7092.071777 97.100594 1530.315308 97.60186 1323.611572 99.043404 2071.871094 101.059723 1368.373291 105.069611 6076.897949 107.085083 9382.588867 109.100555 7580.945312 119.085266 3210.934326 121.100494 9042.46875 121.85302 1522.471802 123.116577 2540.656982 126.021812 2924.217285 131.085403 2279.390137 133.100845 5912.305176 135.116684 2738.512451 137.095871 1690.025391 145.101135 22058.986328 146.104111 2581.324707 147.116699 11689.128906 148.00296 2652.996094 149.095688 1547.785278 149.131882 8582.313477 151.110947 2165.754883 159.116547 13341.994141 161.131744 11657.075195 163.147583 2262.044922 167.106476 2075.791748 171.116119 1758.422974 173.132019 5932.625488 173.163589 1597.433105 175.147278 3268.836426 180.101959 2100.488525 181.121155 1779.889282 185.132599 6794.407715 187.148209 2525.812988 193.121948 2779.527832 199.148132 7449.227051 201.16304 5834.754883 203.179718 1718.974487 205.122406 1885.322632 207.137527 2551.597168 209.131805 8606.163086 211.147964 3192.874512 213.163452 16112.738281 214.168686 2991.203369 215.179245 8966.958008 225.164474 2600.946777 227.142532 7790.274414 227.179138 8997.939453 229.156631 2114.046875 241.195053 6303.641602 245.152847 17150.363281 246.156815 2001.957275 247.168533 7480.523926 255.173813 2869.47168 259.168243 7836.283691 261.184326 7124.842773 273.183624 2418.887207 285.241547 21532.613281 286.244354 2299.283447 295.239532 2565.998779 309.256561 66527.59375 310.260132 19661.041016 313.215759 2046.401733 319.241302 19718.222656 320.244019 2940.580566 325.258453 1674.812622 327.267029 5898.562012 337.251587 38458.011719 338.25592 10223.941406 353.246063 5959.333008 355.262787 376441.78125 356.266388 94026.78125 357.27478 12058.524414 358.279694 1908.633423 359.92804 1644.269165 371.255554 2219.737061 373.273468 301224.4375 374.276978 79959.710938 375.281281 10018.664062 391.283905 113957.679688 392.287628 33428.371094 393.291992 2718.903564 413.267487 11387.503906 426.321655 36894.179688 427.242889 2458.348145 427.324097 11019.525391 428.313232 9857.773438 447.347076 5911.025391 448.347534 1927.79126 END IONS BEGIN IONS TITLE=CCMSLIB00013579338 PEPMASS=816.59 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 407.3101; sirius atomic difference: 20C, 37H, 7N, 2O; buddy atomic difference: 24C, 41H, 1N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579338 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579338 SCANS=317 63.937347 1350.110474 69.069557 1697.765747 70.065041 1355.253418 76.169609 1438.375977 76.236931 1336.420532 79.054207 1551.586914 80.261513 1335.22168 81.069656 6234.44873 82.528107 1284.911377 86.0961 1646.376099 90.763458 1344.023071 91.053513 1344.346802 95.084915 7092.071777 97.100594 1530.315308 97.60186 1323.611572 99.043404 2071.871094 101.059723 1368.373291 105.069611 6076.897949 107.085083 9382.588867 109.100555 7580.945312 119.085266 3210.934326 121.100494 9042.46875 121.85302 1522.471802 123.116577 2540.656982 126.021812 2924.217285 131.085403 2279.390137 133.100845 5912.305176 135.116684 2738.512451 137.095871 1690.025391 145.101135 22058.986328 146.104111 2581.324707 147.116699 11689.128906 148.00296 2652.996094 149.095688 1547.785278 149.131882 8582.313477 151.110947 2165.754883 159.116547 13341.994141 161.131744 11657.075195 163.147583 2262.044922 167.106476 2075.791748 171.116119 1758.422974 173.132019 5932.625488 173.163589 1597.433105 175.147278 3268.836426 180.101959 2100.488525 181.121155 1779.889282 185.132599 6794.407715 187.148209 2525.812988 193.121948 2779.527832 199.148132 7449.227051 201.16304 5834.754883 203.179718 1718.974487 205.122406 1885.322632 207.137527 2551.597168 209.131805 8606.163086 211.147964 3192.874512 213.163452 16112.738281 214.168686 2991.203369 215.179245 8966.958008 225.164474 2600.946777 227.142532 7790.274414 227.179138 8997.939453 229.156631 2114.046875 241.195053 6303.641602 245.152847 17150.363281 246.156815 2001.957275 247.168533 7480.523926 255.173813 2869.47168 259.168243 7836.283691 261.184326 7124.842773 273.183624 2418.887207 285.241547 21532.613281 286.244354 2299.283447 295.239532 2565.998779 309.256561 66527.59375 310.260132 19661.041016 313.215759 2046.401733 319.241302 19718.222656 320.244019 2940.580566 325.258453 1674.812622 327.267029 5898.562012 337.251587 38458.011719 338.25592 10223.941406 353.246063 5959.333008 355.262787 376441.78125 356.266388 94026.78125 357.27478 12058.524414 358.279694 1908.633423 359.92804 1644.269165 371.255554 2219.737061 373.273468 301224.4375 374.276978 79959.710938 375.281281 10018.664062 391.283905 113957.679688 392.287628 33428.371094 393.291992 2718.903564 413.267487 11387.503906 426.321655 36894.179688 427.242889 2458.348145 427.324097 11019.525391 428.313232 9857.773438 447.347076 5911.025391 448.347534 1927.79126 END IONS BEGIN IONS TITLE=CCMSLIB00013579339 PEPMASS=825.624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 416.328; sirius atomic difference: 27C, 44H, 3O; buddy atomic difference: 27C, 44H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579339 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579339 SCANS=318 55.055069 21825.638672 57.070354 27473.277344 65.491844 2795.644775 67.054535 54036.921875 69.070213 55992.433594 71.049698 4564.722656 71.086098 15576.31543 72.081245 7635.597168 73.065292 3338.746582 79.054298 26250.966797 81.070023 203165.703125 82.073486 6038.618164 83.049515 5158.839355 83.085594 47117.867188 84.081078 4781.599609 85.06488 67023.304688 86.096542 25122.201172 87.044456 15366.831055 89.059746 55645.636719 89.107445 6134.083496 90.063377 3999.601562 91.054764 19301.689453 93.069855 61665.4375 93.074783 4295.177734 94.073563 3234.49585 95.085533 170357.109375 96.089279 4136.989746 97.065384 15661.845703 97.10125 29419.302734 99.044266 16251.692383 99.080292 31996.501953 101.060005 16842.515625 105.069908 70493.726562 107.085396 111955.203125 109.064857 7851.088867 109.101173 298976.40625 110.105034 13689.220703 111.081047 17074.931641 111.117279 18263.058594 113.096191 36899.171875 115.075325 6080.166016 117.070412 13240.371094 119.085472 69975.1875 121.101135 99106.414062 121.109024 3521.0354 122.105202 5159.33252 123.080933 17172.074219 123.116699 60984.457031 125.096123 28730.306641 127.111801 31654.800781 129.069733 32133.605469 131.070572 3804.515381 131.08551 64645.464844 133.086258 16066.233398 133.101257 85241.390625 133.110458 4888.973145 134.089355 4139.716797 134.10466 4199.563477 135.080826 7035.526855 135.11673 93732.171875 135.125534 4514.53125 137.096237 11931.322266 137.132812 16089.271484 139.050461 6864.652344 139.076431 3414.650391 139.111877 6065.015625 141.06958 3561.547119 143.085587 53399.445312 143.106735 3800.877197 145.066818 3342.78418 145.101166 124347.015625 146.104874 5016.293457 147.080811 3240.135986 147.105377 6465.375977 147.116776 122657.570312 148.120956 5667.026855 149.096481 19590.367188 149.132492 88516.398438 151.112366 22172.25 151.148956 5028.562988 153.126556 6080.465332 155.085297 55711.214844 155.095596 3479.117432 157.101334 63422.613281 158.105484 3676.029541 159.116852 169592.6875 160.120438 6155.974609 161.09642 6773.347168 161.132446 99623.609375 161.14502 5128.053223 162.137131 3713.773438 163.112381 22223.390625 163.148438 44619.179688 165.127319 67614.867188 166.132019 3534.616455 167.107574 3901.059082 169.10112 134805.484375 169.114349 5383.795898 170.105408 6142.85498 171.117249 64447.957031 171.138336 145226.9375 172.119507 4300.385742 172.141495 69453.960938 173.132004 80575.007812 173.144196 11170.680664 174.135559 5614.101074 175.097733 3697.614014 175.112061 20100.707031 175.148193 72348.367188 177.127853 15861.37793 177.16394 23840.789062 179.033234 3555.331543 179.143173 5273.40332 181.101852 6766.220215 181.122726 6711.305664 183.117157 62917.5 185.13266 57692.960938 186.1362 5113.8125 187.112 4888.980957 187.147995 76809.59375 189.127808 21806.347656 189.163895 37894.796875 191.142792 34358.972656 191.179871 5358.215332 193.122101 13734.380859 195.115982 23172.394531 196.120911 3499.977051 197.132446 64488.832031 199.148148 97564.179688 200.151062 3626.209473 201.163681 84456.914062 202.166962 4897.313965 203.142914 32728.712891 203.179291 32847.394531 205.123779 4950.080566 205.158997 7689.208984 207.137726 19181.033203 209.132599 144480.40625 209.152786 4622.615723 210.136749 18921.664062 211.148163 211959.40625 212.151947 14938.613281 213.163696 106226.492188 214.168304 5147.118164 215.144135 7347.70166 215.179672 46508.53125 217.159348 21432.449219 217.195312 6321.717773 219.174622 19294.052734 221.154053 6315.166992 221.190094 13930.972656 223.148758 30551.931641 225.16391 47830.207031 227.144409 24282.136719 227.17926 59370.867188 229.158737 26219.814453 229.195145 12944.342773 231.17424 28671.478516 233.190826 17415.478516 235.169586 5583.398438 237.163666 77750.257812 239.179443 48018.023438 240.183334 4486.94873 241.158951 29248.964844 241.195023 75613.851562 242.200027 6092.384277 243.174911 16961.791016 243.209778 6065.730469 245.154633 14240.65918 245.189468 23830.935547 247.169174 29581.144531 251.179169 228480.0625 252.182907 26019.136719 253.194855 120061.898438 254.200699 15970.547852 255.175064 13040.428711 255.210464 141558.46875 256.214172 12711.962891 257.189941 26442.457031 259.169067 14062.827148 260.172424 4406.932617 261.185211 18369.376953 263.179108 17055.134766 265.196075 35233.613281 267.18158 4070.629395 267.210815 32507.814453 269.18988 47494.414062 269.22644 17595.949219 270.193939 4882.834961 271.205353 130541.429688 271.237854 4309.837891 272.209229 7317.151367 273.186951 12282.898438 273.220825 82978.648438 279.210022 28574.371094 280.213135 4210.852539 281.193481 5136.422852 281.225922 114714.03125 282.192749 6099.128906 282.228851 4656.687988 283.208618 5781.091309 283.241486 33640.820312 285.18985 4749.999512 285.221252 32558.685547 287.200317 59850.527344 287.234711 12423.852539 288.20575 5303.911133 289.214417 14028.94043 293.225769 14753.886719 295.241028 18852.988281 297.220856 6783.655273 299.200409 20165.388672 299.235077 106394.1875 300.205017 11625.929688 300.240479 14705.077148 301.215454 5143.353516 301.25177 18106.464844 307.240631 28564.609375 309.22168 4291.291016 309.256409 16563.019531 313.252594 12661.178711 319.241791 55856.144531 320.246307 4904.025391 321.256805 14179.12793 323.271332 5467.898438 325.252319 24534.734375 327.267944 7223.475586 337.252167 248279.296875 338.221008 4160.474609 338.254639 29489.587891 339.2677 16837.449219 341.285645 4084.688477 351.304626 4412.65918 352.274353 4457.571777 355.263367 691167.0625 356.26651 84498.15625 357.272522 5770.21875 361.252319 17419.939453 362.255493 28905.869141 363.304504 267275.40625 364.307068 26703.154297 369.314819 13055.918945 373.273804 530424.625 374.277954 56132.023438 379.262878 42691.980469 380.266205 54404.832031 380.308044 4469.751465 381.315247 883624.5625 382.318604 102974.742188 391.284424 101545.054688 392.286835 14061.421875 397.273529 162446.359375 398.276794 184402.3125 399.281586 50265.109375 399.325897 753164.5 400.328522 89794.578125 413.265503 85369.726562 414.270355 17827.65625 415.322906 3962.230957 417.336365 277949.84375 418.339874 29374.537109 433.330536 12267.105469 434.338684 6915.220703 435.235077 26782.128906 435.287872 22022.78125 435.338654 34969.960938 447.345917 35941.140625 448.348267 12847.541016 455.274536 4748.19873 457.329865 46992.265625 458.331512 6557.749023 477.404419 42939.804688 478.411285 7113.862305 END IONS BEGIN IONS TITLE=CCMSLIB00013579340 PEPMASS=852.545 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 443.2497; sirius atomic difference: 22C, 38H, 1N, 6O, 1P; buddy atomic difference: 26C, 37H, 1N, 3O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579340 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579340 SCANS=319 53.544971 1353.785767 55.248428 1345.036865 55.498383 1638.220215 69.152924 1449.234497 94.115891 1639.034668 95.085808 2298.335938 107.085632 3314.92041 113.308418 1433.100464 119.085754 2422.586182 126.022049 41262.75 131.085754 1810.549438 131.939911 1565.275146 143.377396 2106.394043 145.101013 2298.719238 147.116623 1935.556152 157.101242 1863.741821 159.116913 3983.508301 183.116806 2368.985596 185.132736 2770.588135 199.148026 13876.030273 208.063858 15479.160156 209.132751 17448.503906 211.1492 1898.050537 213.164139 9610.581055 223.148361 3875.029297 225.162613 2020.113525 227.143585 21061.699219 227.179489 3546.5896 255.175064 1760.992188 309.257843 2458.922119 319.242493 21529.576172 337.25296 55921.363281 338.257446 2043.751709 355.263824 24677.728516 356.270447 2076.914307 373.295197 1976.010132 462.267914 56612.300781 463.272095 6662.728027 501.861267 2193.025146 698.854858 2347.144043 END IONS BEGIN IONS TITLE=CCMSLIB00013579341 PEPMASS=870.555 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 461.2604; sirius atomic difference: 22C, 35H, 7N, 2O, 1S; buddy atomic difference: 26C, 39H, 1N, 4O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579341 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579341 SCANS=320 57.338238 1750.001343 59.587498 1581.598633 65.963074 1594.10791 102.56131 1635.182495 104.998161 1839.204712 126.022308 11937.295898 136.003845 1621.940186 159.116776 3395.659912 172.99794 1679.818604 173.205368 1572.08374 178.479523 1612.292725 187.194305 1783.513062 196.360168 2059.755859 199.147903 2468.980713 208.063583 3475.707764 209.132355 6998.48877 213.163956 2475.956055 227.142578 3602.493408 227.26088 1759.498047 237.721649 1907.12439 265.445801 2082.665771 265.474274 1830.586182 319.24231 8541.758789 337.251465 15454.887695 355.262207 10798.508789 462.268433 24781.158203 480.27536 1953.42627 676.546204 1968.878296 719.149841 1963.682251 END IONS BEGIN IONS TITLE=CCMSLIB00013579342 PEPMASS=886.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 477.254; sirius atomic difference: 17C, 35H, 9N, 5O, 1S; buddy atomic difference: 29C, 35H, 1N, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579342 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579342 SCANS=321 51.338161 1624.738647 53.971703 1409.351318 54.259529 1620.957886 56.049976 2257.568115 57.270767 2075.746582 59.132687 1319.819214 62.875145 1698.207031 67.054626 2474.547363 70.065552 20148.712891 71.775497 1440.623779 72.081207 10881.775391 74.060318 2129.602295 75.092056 1566.921143 81.070221 9074.802734 84.044899 3750.946045 84.080948 3991.841309 85.065224 13061.296875 86.096687 27784.240234 93.070099 4139.932617 94.910126 1651.584351 95.085663 17825.738281 101.071373 2979.328369 102.055 1862.528931 104.052803 2229.317627 105.069931 3951.161621 107.085678 8055.962402 108.011681 2029.457642 109.101227 6070.467285 109.687874 1950.338501 110.071602 4202.099609 119.085907 8313.37207 120.081238 8833.118164 121.064514 2509.82666 121.101692 7644.506348 123.080589 2912.431641 126.022095 147911.65625 127.12207 1677.931152 129.102676 8978.639648 130.566147 2074.442383 131.086029 3552.766602 133.101425 7438.222656 135.117432 4207.58252 143.085953 2996.018555 145.101425 7376.964355 147.116989 9871.003906 149.132935 8199.833984 155.085464 2564.251953 157.101624 10332.538086 159.116745 19696.767578 161.132355 6756.306152 163.11235 2749.792969 171.117157 8832.21875 173.096344 2409.630127 173.131088 15205.447266 175.112183 15993.334961 175.148117 2236.080078 175.238312 1790.396729 177.127655 8313.358398 181.100128 2019.695312 183.117996 2623.379883 185.133133 4085.343262 187.146194 3038.241699 189.12851 6635.799805 191.143051 1867.8125 195.117081 2659.695557 197.132736 8023.774414 199.14801 7497.53418 199.180832 1772.92688 201.125656 3349.665283 201.164368 2474.937012 203.143158 2703.597168 208.064041 7389.722168 209.133072 10220.582031 211.148193 10319.205078 213.164276 7516.131836 215.14267 2928.810791 215.180252 2059.190674 223.149063 4272.706543 225.164993 2291.201172 227.144135 4032.868896 227.179871 1792.751343 229.157272 3151.959961 231.17395 2424.252686 233.834076 1719.403076 237.164764 3209.362305 239.143204 2063.340332 239.179214 2578.411133 241.158752 2578.850586 243.175781 2421.599121 249.428101 1971.817627 251.180939 2751.090332 255.173355 2583.876221 261.16333 1906.35022 277.192474 2336.168213 293.192017 2065.176514 293.225647 2181.848145 307.242035 4087.516357 309.22406 2143.118652 316.155823 1798.184204 317.227203 7871.411133 319.243958 8185.766113 325.255005 4028.068115 326.52478 2034.662842 335.237366 31380.210938 336.242645 4022.033447 337.252869 12799.52832 342.05307 2275.341797 353.247589 30918.169922 354.251251 2934.814941 355.261322 7380.152832 371.258972 3402.515869 450.270081 2399.365479 460.252289 9189.353516 461.259613 2324.127441 478.264099 14288.032227 496.273621 10993.303711 779.34021 2148.814209 886.547363 10246.766602 END IONS BEGIN IONS TITLE=CCMSLIB00013579343 PEPMASS=913.652 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 504.3569; sirius atomic difference: 30C, 44H, 6N, 1O; buddy atomic difference: 34C, 48H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579343 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579343 SCANS=322 81.070435 4424.912598 90.9767 5790.827148 91.211594 4016.061768 93.069878 4988.222656 95.736267 3773.224609 97.076187 8731.722656 100.34668 3650.626953 100.504425 4486.742676 115.0868 237193.0 116.070801 50362.074219 119.085899 10371.088867 121.101372 8913.598633 133.096832 27643.123047 143.08609 4938.83252 145.101486 4550.335449 147.11705 7618.59082 153.387024 4443.731445 157.101044 5750.67627 159.116974 15505.448242 161.132584 17997.955078 173.133926 9612.574219 175.112244 7245.378418 177.127609 6212.90918 185.133316 8715.651367 199.148285 7428.26416 209.131653 8640.004883 211.148819 4732.650879 213.163773 8913.716797 215.142258 6503.305664 222.424927 4874.391602 223.148544 5009.740234 227.142059 7269.043945 228.233093 4001.668945 237.162125 5446.519043 239.178253 4578.781738 255.174347 6604.026367 280.541809 4555.07959 319.24173 26473.748047 335.238647 5824.308105 337.252716 41343.210938 355.26358 8741.571289 406.310211 10070.785156 424.31955 11961.509766 425.16922 5670.561035 451.332031 15928.59375 469.342651 77817.804688 487.353302 175268.59375 505.364136 29185.322266 523.370605 10723.425781 737.685852 4702.347168 823.593018 25695.732422 841.608948 72524.726562 859.623047 25676.761719 877.630188 25773.806641 895.641785 14464.456055 913.637207 10209.292969 END IONS BEGIN IONS TITLE=CCMSLIB00013579344 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.006; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 5C, 1H, 1N, 2O; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579344 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579344 SCANS=323 55.055004 8002.870605 55.057545 1383.25293 56.050323 1539.953247 57.070576 6320.984863 57.935684 1681.524292 67.054825 12758.020508 69.070427 6596.588379 69.497444 3687.896729 69.501503 14825.759766 70.065773 20820.943359 71.086182 6869.151367 72.081467 8129.617676 72.089348 1619.657104 79.054955 5525.163574 81.034126 5859.170898 81.07032 14149.750977 83.085655 2856.645752 84.044838 3235.268799 84.081062 14780.922852 85.101784 1452.702026 86.096794 16673.759766 91.054794 6069.251465 93.070343 3118.583984 95.085602 12440.913086 96.866096 1304.577637 97.101593 2901.014648 97.208412 1356.494873 98.98455 2677.811523 101.35083 1431.956177 102.055656 1666.269653 104.107353 3214.204834 105.07029 7848.127441 107.085892 5732.9375 109.101395 3467.944336 110.071648 7359.456055 113.00013 6114.053223 119.085724 5199.394531 120.081062 1424.642822 126.021835 27959.744141 129.102142 8899.105469 131.085541 1580.181641 133.101547 1949.30542 135.852249 1262.560425 136.0616 3028.937012 145.101456 1849.828247 147.116745 2783.60498 155.010651 2078.751221 157.101074 7495.802734 159.116791 5310.217773 163.239029 1390.317383 169.026108 7934.946777 169.102203 1544.056274 183.116577 2420.874023 184.073318 7763.443359 187.148727 2357.15625 199.147949 3146.050049 208.063416 2181.950195 209.131897 6731.609375 211.148102 1920.233154 213.16362 2764.166748 223.147919 1767.375977 227.143509 2564.367676 227.178818 1744.274292 319.241272 5878.670898 320.246857 1883.63208 324.817017 1491.128296 337.249908 13236.606445 459.251038 1708.249756 462.266388 31542.996094 463.270355 8441.639648 480.275146 3331.577637 END IONS BEGIN IONS TITLE=CCMSLIB00013579345 PEPMASS=729.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 320.2486; sirius atomic difference: 22C, 34H; buddy atomic difference: 24C, 32H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579345 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579345 SCANS=324 70.065483 8578.173828 71.049644 4079.750977 71.086266 2166.085693 71.496658 2061.329346 72.081345 3204.621338 75.04454 3216.050049 79.054474 38400.835938 81.033531 2882.353027 81.045151 4936.364258 81.065422 6458.562012 81.07016 121293.09375 82.065376 5965.262207 83.049393 7213.976562 83.085777 41907.4375 84.080879 4996.925293 85.064842 14432.703125 86.096535 4249.883789 91.054405 34192.074219 93.070084 79547.304688 95.049568 11850.791016 95.085678 112481.492188 97.064766 2755.013428 97.10141 15000.317383 99.044128 14919.344727 100.075737 12952.305664 101.059792 21276.427734 105.070023 88898.585938 107.085693 122060.867188 109.06488 8188.3125 109.101357 97652.164062 110.071426 4620.052246 111.080643 9431.106445 116.069931 2645.846436 117.069992 18071.761719 119.085693 93787.148438 119.148994 2386.894531 120.081024 2914.422119 121.065079 24378.396484 121.101364 92500.179688 122.071686 15057.480469 123.080544 57359.460938 123.116936 33236.007812 124.087074 5787.839844 125.096313 72504.4375 126.055527 2524.38208 127.075729 5841.121582 128.071045 6561.187012 129.069794 7097.229004 131.085754 42159.996094 132.469223 2510.082031 133.064972 3157.020752 133.101273 77997.414062 135.080704 69997.234375 135.116943 89611.78125 136.120972 2608.942139 137.096298 6685.081055 137.106369 2264.50708 137.132996 5511.548828 139.075287 5011.03418 139.330032 2922.060791 140.107407 5381.921387 143.085526 21775.548828 144.048065 6459.730957 145.101303 111881.523438 146.105927 4015.472168 147.080582 24767.789062 147.117035 134892.234375 148.120697 3750.701904 149.096451 18805.074219 149.120789 4546.73877 149.132767 83316.0 150.135529 2658.963867 151.11142 4389.979004 151.148132 2711.014893 153.090927 5857.625 155.085693 10058.486328 156.102905 5766.958984 157.101547 38510.414062 159.080505 9513.842773 159.11705 83036.453125 160.121201 2615.13501 161.096664 15395.887695 161.132706 127751.5 162.136108 9823.791992 163.112076 18466.988281 163.148376 48066.652344 164.106796 4637.650879 165.091141 9564.861328 165.129059 3968.633789 167.094681 2879.964111 167.107117 10588.727539 169.101334 16075.933594 171.080338 7181.585449 171.116959 27581.052734 173.096573 15787.145508 173.13269 35712.25 175.112183 18317.134766 175.148315 38234.015625 177.091095 4888.683105 177.127472 12402.24707 177.163925 8764.34668 178.122726 6698.793945 179.107071 6372.107422 181.100906 7619.197754 181.122375 8094.82666 183.116974 27189.314453 184.072968 2559.730225 185.096344 27078.802734 185.132507 44804.390625 187.111603 14363.03125 187.14827 32576.105469 189.127411 7406.32666 189.164108 22528.910156 191.106903 9363.589844 191.144058 4521.141602 193.122726 15647.160156 195.003143 17039.53125 195.117615 7565.97168 195.137772 15347.767578 197.132751 13384.958008 199.112106 4571.19043 199.148331 71272.757812 200.154022 3445.321289 201.126801 5934.707031 201.164001 61360.601562 203.143661 8697.745117 203.179337 14787.458984 205.122589 6903.800293 205.159027 3785.831299 207.138199 17230.082031 209.133194 37419.394531 209.152466 3719.097412 211.148361 41573.59375 213.129654 3678.544922 213.164124 54395.332031 215.146011 18498.619141 215.179642 97882.460938 217.158569 6878.844238 217.194855 13649.124023 219.138901 6143.638184 221.13414 3811.252197 221.154144 35468.957031 222.963486 2392.260986 223.149506 11769.186523 223.168839 3412.78418 225.164276 23722.412109 227.143524 122788.140625 227.178253 36667.179688 229.160034 19316.033203 229.194962 12334.999023 231.174683 3984.909424 231.210632 3406.56958 233.153809 9350.526367 233.190704 10681.425781 235.148315 4195.213867 235.169525 10160.28418 237.163132 12065.950195 239.17897 15968.893555 241.15889 34226.332031 241.195999 8860.005859 243.174973 26489.746094 243.21109 8810.645508 245.154022 93743.640625 247.169861 52634.96875 249.186737 6915.713867 251.179916 6391.592285 253.195618 6471.250488 254.203354 6434.998047 255.174683 32014.734375 255.210938 32611.181641 256.214111 11233.986328 257.189423 5136.324219 257.227783 5644.185547 259.16983 18347.384766 261.185486 25266.095703 263.178558 4064.438477 267.211426 3570.088379 273.185425 13458.549805 275.200867 23750.054688 279.211304 6556.01416 281.191742 4885.741699 281.223267 2770.568115 283.122803 6630.419922 284.125549 4401.24707 285.120331 4348.301758 289.217712 2861.532227 293.227509 6690.638672 294.233276 5358.470703 295.209808 4681.180664 295.24295 12930.749023 297.220886 6719.217285 299.203766 3720.293457 301.216858 4651.220703 309.226379 8982.177734 309.257996 250336.546875 310.262421 4949.194824 313.217377 3611.984863 319.242737 53674.457031 321.258606 15454.613281 327.268707 6698.933105 337.253052 206874.71875 338.255981 5012.37793 339.269135 24936.371094 355.263763 524386.3125 356.266235 6257.60791 357.279358 406201.15625 358.282654 4954.25 367.999603 2922.206543 373.274353 47631.527344 434.658386 2683.01001 447.34845 4702.005371 557.513367 5404.132812 622.522766 5691.181152 650.550903 3537.431152 651.55304 7623.697266 668.565613 9791.071289 669.566284 54011.972656 710.569275 3209.164307 711.572815 21207.427734 728.591736 7186.052734 729.555664 78990.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013579346 PEPMASS=952.736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 559.4365; sirius atomic difference: 24C, 53H, 11N, 4O; buddy atomic difference: 33C, 57H, 3N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579346 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579346 SCANS=325 79.055176 6990.210449 81.070679 25177.728516 83.086281 5098.67334 84.081848 18418.335938 85.065422 5927.905273 91.055084 10671.384766 93.070717 15983.925781 95.086426 21119.001953 97.102097 7053.918457 99.092766 16551.265625 100.076248 235874.671875 105.070686 21082.716797 107.086105 32988.953125 109.101677 26155.271484 112.076073 81616.828125 112.08313 5587.347168 112.112434 28329.382812 114.091583 52455.953125 114.345886 5182.448242 117.070465 9072.574219 117.102898 21295.789062 119.086411 24998.363281 121.101906 24733.226562 123.081131 11056.72168 123.117622 9360.014648 125.096733 11658.500977 126.091652 7608.084473 128.107529 21509.306641 129.139206 5069.670898 133.101898 24747.539062 135.117569 23752.789062 140.107468 12287.438477 143.086563 13512.441406 145.10141 27854.09375 147.117661 20336.341797 149.096542 9921.597656 149.133087 11132.711914 154.123428 19323.804688 157.102051 20527.626953 159.117218 40967.113281 161.133301 16925.625 169.101944 8906.692383 170.166168 19473.400391 171.117752 18191.746094 171.149323 132322.28125 171.162994 7263.396973 173.133224 18975.933594 175.112762 7217.313477 175.148712 14095.889648 177.12767 7441.773926 183.117767 13574.821289 185.132874 35261.078125 187.149612 20016.865234 188.175858 43546.820312 189.128784 13372.092773 189.164062 7165.455566 197.132156 13044.276367 199.149216 25180.275391 201.164932 16529.765625 209.132355 29045.3125 211.148865 39862.316406 213.164688 35617.972656 215.180496 20551.916016 217.159607 6670.680176 223.149536 21245.373047 225.163483 30194.177734 227.144913 22465.150391 227.179245 26350.716797 229.158173 30847.349609 231.176849 8712.500977 237.165634 15689.201172 239.180527 13852.076172 241.196823 12212.560547 243.100113 6031.529297 243.175751 16049.197266 251.180969 6751.437988 253.195175 13526.62207 255.176041 13257.546875 263.181091 8348.022461 265.195007 11832.75293 279.212738 12407.890625 293.227203 23839.001953 295.208252 33253.570312 295.244049 39544.15625 297.2229 17427.691406 309.260193 10402.224609 311.415405 6401.587891 313.275757 16533.421875 316.324005 8435.486328 319.242096 101500.210938 321.257416 62303.304688 337.252594 120212.875 339.269714 39006.878906 390.315887 10849.31543 394.310974 211305.328125 395.343689 6845.291992 396.326538 334367.25 408.326294 49877.414062 410.342529 33873.929688 412.321777 50095.375 414.337555 144601.328125 420.314331 8794.606445 421.838654 6513.404297 428.353058 10911.456055 430.333954 8079.48584 432.352325 16020.845703 465.38501 133245.75 465.446136 9016.522461 466.420288 12994.538086 467.400543 179595.203125 483.395142 35746.722656 485.410431 86080.296875 501.408936 7302.623535 502.119965 6385.581543 503.427155 8801.919922 506.410828 115383.445312 507.395294 250146.15625 508.426636 71310.898438 509.410706 168649.578125 510.417206 7119.361328 524.421753 416122.90625 525.405151 64124.070312 526.437561 359935.9375 527.420776 68363.125 542.432129 85035.609375 543.417786 14623.822266 544.44696 107176.328125 545.433777 11066.224609 552.557373 6478.588379 560.446045 24146.318359 562.461792 12556.213867 608.47583 11918.793945 702.56543 6154.445312 716.156677 6910.368652 802.66217 155660.109375 820.673462 108323.132812 838.683655 42920.003906 844.673645 23609.757812 856.693848 12391.924805 862.682556 484559.53125 880.692505 344894.34375 898.703857 363770.3125 916.713867 304573.0625 934.725098 300855.375 952.737427 308521.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013579347 PEPMASS=968.731 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 559.4351; sirius atomic difference: 28C, 57H, 5N, 6O; buddy atomic difference: 33C, 57H, 3N, 4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579347 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579347 SCANS=326 79.055168 17282.943359 79.635139 7182.517578 81.070854 27137.837891 84.081619 27142.970703 85.065712 13551.916992 91.055092 14018.324219 93.070862 16790.544922 95.086502 35166.675781 96.952789 6904.027832 99.092621 22027.724609 100.076271 335436.4375 105.070869 28752.09375 107.086388 27677.552734 109.102119 21938.199219 110.096519 8651.698242 112.076248 113736.242188 112.112785 39288.175781 114.091766 57176.308594 117.070595 15416.602539 117.102875 12765.458984 119.085991 39486.476562 121.102013 31239.021484 123.081169 27914.189453 123.117348 13180.647461 125.096718 17523.230469 126.092232 23421.916016 128.107224 36936.621094 133.101883 28158.138672 135.117645 26958.894531 139.750015 8046.009766 140.107544 20534.845703 143.086243 29346.375 145.101562 45572.089844 147.117538 28404.625 151.112167 8950.140625 154.123367 27203.207031 155.086533 8667.419922 157.101089 38765.386719 159.116959 41371.898438 161.133743 14480.428711 169.101654 18673.121094 170.165588 19395.458984 171.117996 35866.824219 171.149399 180982.125 173.133514 21292.197266 175.1129 17557.388672 181.101059 10547.772461 183.11821 15786.493164 185.132355 46606.0625 187.149109 25498.953125 187.997513 8433.291992 188.17569 54449.246094 189.16481 9406.581055 195.118362 16508.810547 197.133484 25236.257812 199.148773 56012.949219 201.164932 24320.728516 203.144318 8237.073242 209.132645 83004.726562 211.148895 61446.730469 213.127502 15094.771484 213.164413 79120.15625 223.148468 53191.089844 223.696655 8362.1875 225.164413 63698.871094 227.143753 63085.886719 227.179352 41102.765625 229.159317 46624.902344 231.174561 7972.826172 237.163879 49041.308594 239.181061 23104.058594 241.159317 13242.407227 241.196136 13740.836914 243.175476 24440.417969 249.165146 13265.939453 251.180939 14434.085938 253.19606 12992.850586 255.174667 53784.710938 263.180725 28032.011719 265.19696 19161.638672 269.190094 11405.255859 270.218842 10738.545898 276.648407 8250.819336 277.19574 18370.599609 283.207672 13614.991211 291.208679 8833.061523 293.22699 88820.335938 295.207031 97340.96875 295.24231 51162.179688 309.223389 11976.466797 309.258179 16332.205078 311.238922 18403.443359 319.242462 274427.25 319.27948 15261.041992 321.257172 10775.496094 337.252991 332664.8125 392.2948 21534.119141 394.310944 682137.25 396.32489 16787.363281 408.326233 99683.085938 411.340546 10962.958008 412.321655 130738.492188 425.346558 29419.089844 426.337952 18712.28125 430.334717 31293.880859 443.355133 27326.910156 463.369202 12393.527344 464.399872 31270.353516 465.384796 382601.28125 482.414429 13016.042969 483.394012 98674.515625 501.407532 27877.705078 506.411987 206650.515625 507.395355 511719.21875 522.406128 15357.291016 524.421814 919494.625 525.406555 137567.109375 528.969604 8445.737305 542.431885 176908.0625 543.418701 23857.546875 560.44342 53267.140625 578.44696 22050.808594 606.463013 36333.796875 740.414551 9565.34082 800.64563 178614.390625 818.658081 109892.984375 836.675354 37913.804688 842.654419 31539.955078 860.666809 473312.375 878.677246 327918.875 896.688904 304974.875 914.699341 278041.40625 932.709473 347534.59375 932.899841 16002.125977 950.720642 292851.46875 968.731567 225932.21875 END IONS BEGIN IONS TITLE=CCMSLIB00013579348 PEPMASS=490.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579348 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579348 SCANS=327 50.590427 652.126038 52.598904 634.116211 53.489868 656.689148 54.465759 643.341614 55.05479 4436.621094 56.049931 1454.050659 60.908073 724.795532 63.131123 717.289551 64.841293 758.295654 67.054649 6702.358887 67.05912 617.073242 68.219093 745.853271 69.070335 7946.851074 71.049416 3543.450684 71.086067 2612.243408 72.081306 1188.702637 73.065002 938.337769 73.73333 840.507568 75.02655 1746.417358 79.054718 1730.690796 79.174522 788.734863 81.070297 20085.605469 81.769188 744.310791 82.073715 1033.990601 82.944893 961.454956 83.049248 1646.649292 83.085884 6521.718262 85.064751 4968.135254 91.054207 3831.378906 93.07003 10812.960938 95.085678 25225.4375 96.089088 1214.491211 97.065002 5360.241699 97.101295 3722.804932 99.044052 3182.092773 99.080528 4658.443359 99.448723 833.640076 100.075836 114456.640625 101.059784 18913.425781 101.079033 5476.820312 101.479759 817.433838 102.06308 952.441284 105.069931 7479.129395 106.065277 1022.181458 107.08593 20056.201172 109.06543 3812.901123 109.101646 20542.708984 110.10511 1567.864868 111.080841 1597.00708 111.116936 838.991638 113.060211 1792.665527 114.097046 921.791443 118.086342 50661.839844 118.917839 864.920471 119.086166 11968.625977 119.090225 2023.910034 121.065216 1511.34375 121.10128 17013.662109 121.762505 952.149475 123.080673 5847.30127 123.11702 7657.038086 124.120216 1015.48584 125.060715 1762.411011 125.096542 4936.558594 126.022751 16555.664062 127.075912 1556.391968 127.111931 1052.313721 131.085785 6997.878418 131.570404 937.755493 133.101746 13817.361328 134.105072 1110.83728 135.0811 4816.057617 135.117661 19953.0625 136.121399 1988.786865 137.060181 1351.47522 137.09671 4900.475586 137.133255 1783.23645 139.075943 2038.986572 139.112518 3694.696533 141.091202 3529.887695 143.070938 1726.110596 143.086365 1712.865845 143.106659 981.062439 145.101807 32761.695312 146.105042 2112.943604 147.080627 1550.484497 147.117081 21208.140625 148.004517 1265.036011 148.120712 2131.62207 149.096695 12397.741211 149.132828 21123.640625 150.099792 1017.434204 150.136429 1704.417114 151.075211 3434.143066 151.112137 8576.24707 153.091614 4330.416992 155.106506 1889.585083 157.101562 5226.399414 159.117249 11648.323242 160.120636 1165.211548 161.095596 1321.575317 161.132462 23434.166016 162.136246 4244.047363 163.075378 1784.349854 163.111923 3901.493896 163.148453 10592.703125 165.091217 15602.958984 165.127274 1669.554321 167.107254 1857.800293 169.101166 1453.038574 169.123062 4166.234375 171.081085 1844.320679 171.117172 5666.412598 173.097244 1534.639771 173.132919 8265.833984 175.075439 1405.623657 175.112793 2045.588989 175.149094 17596.367188 176.152649 1288.647705 177.091095 3923.972168 177.127975 1858.927368 177.163757 1830.024658 179.070145 1591.203613 179.107651 1490.775269 181.050186 969.931641 181.116058 923.847839 181.123001 5738.846191 183.117508 1566.547363 184.074326 2121.992676 185.133072 8189.205566 187.112747 3851.724854 187.1492 11265.640625 188.152481 1834.393921 189.128113 1177.921143 189.163956 9843.15918 191.107285 3415.940918 191.143631 4021.920898 193.122986 973.850342 195.117538 1328.363281 195.138214 5143.600098 197.133942 1964.227661 199.148575 6981.13623 200.129044 3800.306885 201.16423 11914.023438 202.167938 1285.416748 203.107773 3920.865967 203.143234 2101.027832 203.180313 3751.652832 205.122559 1924.637207 205.158783 1981.908081 207.051804 880.851196 207.138016 1752.110229 209.133133 3839.331543 209.153214 1260.070435 211.148468 4451.350098 213.128143 1289.48645 213.163452 7722.592285 215.107101 1108.104248 215.144501 1475.060181 215.180328 10505.455078 217.123108 1321.034668 217.159531 2076.896973 217.195953 965.861145 219.138367 1399.080811 221.117844 1000.756714 221.153717 4793.742188 223.147995 1537.980103 224.344788 841.160156 225.164566 1345.06543 227.143631 2146.649902 227.179352 3974.180664 229.158813 1898.650635 229.195007 3833.8479 231.139221 966.479797 233.153854 2015.513428 235.169281 1136.417969 237.164185 1088.637329 237.184967 1025.108398 239.179321 1587.058228 241.195374 3519.939941 243.138123 1577.245117 243.174088 2026.362305 243.210068 3687.105469 245.15538 2759.446533 247.170212 3615.986328 249.185715 1157.299438 251.180664 955.485352 253.195847 2091.366455 255.17543 3437.891602 257.190063 1046.44751 259.169312 1333.049438 261.185455 1866.254272 263.200928 1552.549683 267.174042 1495.170654 269.190247 1951.790771 273.184601 1560.743652 275.200073 5324.713867 287.201385 1670.672485 293.210266 3503.167969 293.226929 1293.311035 295.20871 1007.587158 301.216461 1139.141479 309.258209 37969.09375 310.261169 8041.043457 316.200256 967.829895 319.242767 6014.604004 321.257355 3520.425537 322.259155 1073.043701 332.18985 4069.703125 337.251953 11754.365234 338.255676 2033.742188 339.270294 6989.327637 355.263397 14072.292969 356.266296 3831.841064 357.27948 94515.078125 358.283936 26171.720703 373.272919 5607.28418 374.280518 1257.488281 409.309418 1393.827881 427.319977 3870.275146 428.322998 1165.991943 429.481445 990.144409 437.307312 1372.746948 448.350494 1329.91333 454.330261 4140.098145 455.245605 1107.699463 455.314728 2058.394531 472.341766 6150.532715 473.322479 1947.455811 487.84024 1059.896118 490.322998 3514.763672 490.353912 52398.03125 491.261505 5325.368652 491.297638 1649.217896 491.353729 15233.292969 END IONS BEGIN IONS TITLE=CCMSLIB00013579349 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9937; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465658, 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579349 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579349 SCANS=328 50.819942 1151.078735 55.054699 18352.845703 57.033974 2548.861328 57.070332 1858.248535 57.345337 1050.763428 59.049656 11297.614258 67.054611 37000.097656 67.747337 1184.083374 68.058029 1795.949463 69.070229 22796.683594 70.065681 1874.30835 71.049568 2482.914062 73.559662 1065.005615 74.096756 2060.200195 75.026588 8192.274414 77.038574 1234.35144 79.054459 24457.257812 81.070107 123181.359375 82.073494 9394.711914 83.049309 5335.304688 83.085724 34327.496094 85.064995 44364.710938 86.068459 1258.124756 86.096542 5456.475098 87.044296 1483.613647 90.037361 1435.934814 90.055061 8110.140137 91.051659 2180.601807 91.054291 24353.460938 93.070045 80402.140625 94.073334 5352.525879 95.085655 120127.25 96.088928 9952.206055 97.064987 6547.634766 97.10154 11497.407227 98.060181 5093.536133 99.044212 12564.853516 99.080566 7143.290527 101.05986 9117.958984 103.206009 1201.066406 105.070122 64885.441406 106.073631 6996.81543 107.085762 149102.484375 108.01165 17837.384766 108.048004 24258.916016 108.089043 12407.758789 109.065216 6787.350098 109.101494 106501.242188 110.104866 9026.633789 111.080635 9537.628906 113.05999 6477.701172 113.096413 1536.858643 117.054756 9853.329102 117.070221 14180.499023 119.085922 98451.84375 120.089249 13259.271484 121.065071 6131.237793 121.101578 111093.890625 122.104813 11153.667969 123.080818 23732.839844 123.117188 47550.582031 124.076332 1563.474121 124.084061 1593.058105 124.120651 2401.141357 125.06015 2583.211182 125.096535 37519.59375 126.0224 664778.0 126.091911 1466.861084 126.10009 2138.976807 127.021706 2392.341797 127.025871 9695.016602 128.018265 18688.664062 128.026321 1334.083862 128.0616 1620.944336 129.070206 7791.990723 131.070862 2843.166016 131.08609 66509.953125 132.08934 6970.112305 133.101669 101523.8125 134.105057 7469.438477 135.080963 22389.710938 135.11734 98553.304688 135.12265 2447.555908 136.120956 7237.231934 137.060349 1319.105957 137.09671 14105.680664 137.133041 7566.618652 138.092163 1772.455444 139.076157 9342.241211 139.112152 1978.713379 140.606979 1200.028198 143.085953 36892.03125 145.065369 1554.835327 145.101639 431774.78125 146.104935 51603.640625 147.080902 5319.279297 147.10791 2559.659424 147.117279 176602.28125 148.120636 19322.306641 149.096436 18987.720703 149.132812 223105.359375 150.099747 1535.447144 150.136108 22454.902344 151.075836 2769.149902 151.112091 14207.137695 151.148056 1496.467529 153.091202 8651.920898 155.085846 11049.888672 157.06514 1243.904907 157.10141 47582.3125 158.104813 5458.041504 159.080795 4986.982422 159.117035 131608.0 160.120285 20297.931641 161.096313 6148.394043 161.132706 146450.46875 162.135971 16376.025391 163.111908 26431.677734 163.148254 67283.414062 164.037704 4815.258789 164.115356 1442.789673 164.151764 7893.62207 165.091385 6848.275879 165.127716 7067.245605 166.086655 1993.569702 167.086166 1567.878296 167.107193 6903.643066 169.101486 23397.365234 169.122971 1270.367432 171.117126 52135.609375 172.120346 6801.401367 173.096725 10338.479492 173.133041 56437.675781 174.136322 6737.200195 175.075699 1720.126221 175.112289 23980.523438 175.148605 86570.765625 176.115479 4796.427246 176.151947 5843.596191 177.091431 2324.286133 177.127823 30594.181641 177.164139 15079.077148 178.053848 1510.068848 178.168198 1559.186035 179.107056 8850.504883 179.143677 2099.611328 180.102188 1435.852783 181.101685 7557.810059 181.122849 5519.289062 182.081985 1542.885742 183.117462 34687.617188 184.12085 2645.993164 185.096741 13255.594727 185.133072 76810.414062 186.136246 9376.461914 187.112579 16817.109375 187.140152 2094.678223 187.148712 60587.992188 188.151642 9077.933594 189.127945 20960.425781 189.164444 39764.625 190.167694 1260.739868 191.1073 16972.533203 191.143356 11655.5 192.11116 1840.08667 193.123154 25805.378906 194.126663 1902.127197 195.117706 11840.72168 197.13327 24546.205078 198.136673 5133.450195 199.112839 1656.500732 199.148972 178329.125 200.152191 24826.244141 201.128128 6195.270508 201.164642 150915.5 202.167892 21013.400391 203.143799 20162.84375 203.180054 32119.847656 204.183319 7006.554199 205.122696 13884.708984 205.159378 9533.533203 206.04808 1870.873535 206.126419 1961.212646 207.117035 2643.403564 207.138657 7485.134277 208.064423 122522.539062 209.067673 6153.630371 209.133072 103759.445312 210.060669 2329.42334 210.136353 21368.158203 211.148666 56524.195312 212.152191 10156.71582 213.128113 5852.069336 213.164368 146342.921875 214.167694 24952.734375 215.143478 15383.431641 215.179749 216945.078125 216.183044 29670.990234 217.158691 13765.640625 217.195663 9260.725586 219.138092 12129.628906 219.174164 2619.607422 220.064087 11092.010742 220.141953 1394.736694 221.153946 5620.562012 222.079926 9154.293945 222.157425 1665.85791 223.148331 30906.041016 224.151718 6710.459473 225.164108 56349.570312 226.167358 8270.658203 227.143311 125833.757812 227.179688 103730.117188 228.146942 20371.162109 228.183121 15796.769531 229.148132 2572.706543 229.159027 56495.445312 229.195419 21392.326172 230.162491 7552.495605 231.138214 5629.283203 231.174576 16567.541016 233.153671 13490.466797 233.190689 1736.380981 234.07959 5644.984863 235.148666 5350.61377 236.095627 1553.973389 237.164062 42155.933594 238.074646 8383.024414 238.167786 5344.99707 239.179749 26658.59375 240.183609 2325.604004 241.159088 27036.050781 241.195358 63113.023438 242.162613 5120.868652 242.198654 12324.254883 243.174942 28599.353516 243.211395 16920.863281 244.178757 1928.134644 245.153885 87389.867188 245.190445 5812.14209 246.157166 16840.886719 247.169724 23822.666016 248.095215 6619.72168 248.17337 6384.631836 249.164017 11465.804688 250.167145 1449.411255 251.179642 15655.867188 253.159119 2012.092163 253.195435 20640.132812 254.201889 6444.778809 255.174622 51126.566406 255.211044 20312.691406 256.17807 10649.297852 256.214966 1366.210815 257.190033 10995.294922 259.169556 49279.21875 259.20636 2377.181396 260.095337 4887.25 260.172516 10449.501953 261.185425 15403.40625 262.111053 9372.338867 262.188507 2717.049072 263.179932 15619.428711 264.183411 2659.805664 265.195251 10122.483398 266.198639 1644.150879 267.174225 2230.438477 267.210938 12932.514648 268.214325 1711.690674 269.190155 9650.688477 271.205048 4049.828857 273.185577 19628.617188 273.221619 1305.104858 274.111359 8569.120117 274.189636 3670.810303 276.126556 8475.616211 277.195862 13921.545898 278.198883 2004.819458 279.211426 13116.467773 280.214813 2871.911377 281.190308 12891.276367 281.226654 7838.838379 282.193359 2495.131836 282.22998 1988.918457 283.206116 4885.265625 283.242737 2262.941162 285.185486 4812.803711 287.201324 6293.326172 288.126617 12172.608398 290.143066 1992.408813 291.210876 6347.529297 293.226532 22772.685547 294.231018 7731.667969 295.205963 19761.158203 295.242249 18909.441406 296.209534 5676.739746 296.24588 2763.988281 297.221344 16820.080078 297.257996 1836.707031 298.545197 1416.091919 299.201111 5699.713867 300.127197 4898.147949 301.21524 1658.564575 302.142273 11637.882812 304.156799 1463.035034 307.242981 2255.914062 309.258057 810807.75 310.261414 206602.34375 311.236511 1460.86438 311.263794 15043.831055 313.21701 5618.752441 314.142578 6434.120117 316.1586 4990.415527 319.24234 177925.828125 320.245819 45967.96875 321.258545 30376.896484 325.25351 1609.713989 326.25647 2358.056152 327.268799 40760.035156 328.158386 10004.460938 328.271973 10607.360352 330.173798 1976.290771 337.252991 399538.0625 338.256317 113426.875 339.269562 61133.601562 340.15918 2206.814941 340.27182 1633.608032 342.173157 6318.51123 345.144806 6876.873535 352.157501 5319.313965 354.17337 10450.274414 355.263611 527813.125 356.189575 7112.056641 356.266968 142821.859375 357.268799 11827.010742 363.155579 6336.303711 368.189423 8564.163086 373.274048 61449.007812 374.277252 15171.205078 380.295502 6806.68457 382.204926 7235.819824 398.306763 5768.257812 427.285095 1746.224609 444.293243 6441.292969 445.295135 1772.171509 447.347382 14642.370117 448.351929 3042.555664 452.283569 1783.339478 453.258759 2527.89624 462.267914 172061.265625 463.271118 55769.222656 464.283844 185806.71875 465.285248 12074.592773 477.448456 1365.891846 480.278381 491197.6875 481.281555 163718.625 482.280762 23878.818359 498.28894 93252.015625 499.292297 38763.542969 500.291168 2123.43335 529.719421 1680.083008 END IONS BEGIN IONS TITLE=CCMSLIB00013579350 PEPMASS=513.303 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579350 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579350 SCANS=329 52.188778 1142.240845 66.095779 1314.841797 67.054466 1486.635986 81.070091 5137.134766 83.085609 2340.371582 91.05426 33679.613281 93.069786 2932.7854 94.809616 1320.281738 95.085655 5704.181641 97.101517 1473.23645 104.880531 1242.854736 105.069847 3170.559082 107.085701 4661.294922 107.42572 1471.417603 109.101242 4148.770996 119.085564 4138.617188 121.101067 3070.799316 123.0261 9520.525391 123.080276 3465.603027 123.11615 1538.508789 125.096275 7772.867188 133.100983 2392.750244 135.080383 3940.542969 135.11673 2355.324951 137.619705 1294.357788 145.101517 6926.718262 147.116791 5876.244141 149.095947 1500.894287 149.132828 5898.878418 159.116791 4012.219238 161.132568 2386.837891 163.147964 5410.526367 173.132263 2333.304199 180.482437 1459.003662 185.13121 1580.27417 189.164688 1620.117798 199.148239 4814.619629 201.163544 5161.086426 209.132996 2297.56958 213.162521 3474.047852 215.17955 7244.370605 227.143784 9112.200195 227.178986 2066.426025 229.194107 1986.806396 241.16011 2428.595215 245.15332 6817.768555 255.174637 2137.091553 256.357025 1718.425049 309.257599 21504.994141 311.273529 9736.737305 314.7341 1839.085327 319.241272 3443.818604 337.252533 18003.972656 355.22287 2962.152344 355.263245 23260.451172 395.257782 1716.569336 402.893433 1796.236816 444.228882 3908.51001 513.292969 2738.664307 513.35907 4596.328613 END IONS BEGIN IONS TITLE=CCMSLIB00013579351 PEPMASS=543.227 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 133.9308; sirius atomic difference: 2C, -2H, 5O, 1S; buddy atomic difference: 5C, -6H, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579351 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579351 SCANS=330 53.441711 2528.740967 57.222191 2798.56958 58.558796 2828.040039 67.054527 6801.303223 79.054443 6526.993164 81.070129 22105.648438 83.085617 8038.031738 85.064781 4090.568604 91.054214 6646.950195 93.069923 21391.169922 95.085655 27222.181641 99.044052 9393.124023 101.059654 9507.017578 105.069916 20432.890625 107.085533 47655.5 108.187141 3300.430908 109.101295 17412.886719 111.08007 3394.155029 117.069878 8185.322266 119.085518 34524.617188 121.101288 29060.035156 123.080231 5789.712891 125.096367 3603.889404 131.085602 13722.345703 133.101242 21592.369141 135.11673 12463.479492 143.085495 9549.790039 145.101166 69808.835938 147.116776 39658.585938 149.096878 3589.765625 149.132599 26510.296875 152.949448 4648.311523 155.087372 4114.425293 157.101364 16969.962891 157.312317 3686.148193 159.116501 30991.302734 160.125031 3886.095703 161.132751 39798.972656 163.148376 9089.338867 169.101501 5768.686523 171.116714 13406.206055 172.124115 3863.345703 173.132385 12985.415039 175.111572 6357.037109 175.148193 10856.880859 181.122345 4999.35498 183.117264 15177.706055 185.132401 16743.132812 187.111984 4135.646484 187.147903 14151.073242 189.163681 5999.222168 195.116791 8032.111816 197.132538 24994.677734 199.148132 52714.914062 201.163681 38347.996094 209.131699 20137.183594 211.148392 35503.722656 213.163635 41274.285156 215.144287 4285.447266 215.179367 40657.085938 221.154175 4990.512695 223.148285 10000.349609 225.162659 16495.539062 227.143265 15406.65332 227.179413 13738.351562 229.15892 10923.852539 237.164948 5550.436523 239.179245 4808.888184 241.157578 6142.844727 241.195267 5975.911133 243.175507 6049.955078 245.133194 6779.438965 245.154343 10224.217773 247.14798 5470.571289 247.169479 10856.546875 249.185287 5429.262207 251.17894 4310.782227 253.195297 6840.237793 255.211639 4798.638184 259.170502 8346.71875 260.158234 8080.84082 261.185364 28545.865234 277.108826 4607.827637 285.1698 4685.172852 287.18219 30827.925781 307.244019 20638.769531 309.257629 100235.859375 317.224976 8309.782227 319.240723 17407.25 327.215515 4246.105469 335.237671 9107.27832 337.197235 5219.613281 337.213959 3981.446777 337.252747 31571.080078 339.21463 7337.835938 341.229828 22322.103516 342.237671 62306.894531 351.215454 7120.628418 352.221863 11321.003906 353.247253 28604.740234 355.263306 72796.40625 367.208893 11691.993164 369.22583 10873.972656 370.231689 14250.327148 371.186035 4886.344238 373.201019 35121.660156 383.187866 7091.000977 385.218658 17123.708984 387.236237 36638.707031 388.243256 35200.863281 401.196045 11327.191406 419.207458 64836.523438 433.206055 7723.805664 461.19754 7975.171387 479.211121 123391.835938 489.194153 32147.796875 507.206512 52118.4375 525.215942 81736.1875 529.927979 4577.405762 542.15387 4024.572998 543.370483 5640.000977 END IONS BEGIN IONS TITLE=CCMSLIB00013579352 PEPMASS=673.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 264.2456; sirius atomic difference: 18C, 32H, 1O; buddy atomic difference: 18C, 32H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579352 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579352 SCANS=331 71.08593 6915.345215 76.859604 1593.157349 79.054504 8966.217773 81.07016 36811.535156 81.758484 1546.898315 81.835892 1870.347168 83.049324 4378.723633 83.085747 17348.441406 85.064972 3338.147705 85.101326 2655.986816 86.096657 3428.821533 91.048775 1888.053345 91.054359 6820.224609 93.070114 22905.052734 94.073509 2104.101807 95.049278 3508.629883 95.085587 27997.355469 97.065063 2124.239502 97.101425 13875.90625 99.044235 4815.845703 101.060143 3678.480957 105.070007 21458.296875 107.085739 36043.675781 109.10128 18629.205078 111.002876 1873.412598 111.080254 4537.905762 111.117134 2874.873291 117.069672 2806.806885 119.085762 17751.269531 121.065262 4316.558105 121.101433 24217.027344 123.080551 14716.655273 123.117188 12187.709961 124.804749 2383.824463 124.928604 2040.362549 125.096283 20891.898438 131.085938 14108.201172 133.101166 19652.017578 135.080566 19494.863281 135.116867 21785.751953 137.132263 2424.997803 139.11174 3411.268799 143.085846 8742.879883 145.101349 64558.460938 147.080597 7169.644043 147.117065 29181.15625 149.096481 3532.151123 149.132812 38019.214844 157.101807 12011.763672 159.117065 22126.929688 161.132782 20803.865234 163.147964 14020.703125 165.090729 2515.855713 166.103104 1954.616577 169.101562 4134.476074 171.117554 10540.662109 173.096451 4037.579834 173.132797 12191.457031 174.954254 2278.874023 175.111542 3945.561035 175.148514 6888.720703 177.164062 2732.143066 181.159149 2003.72644 183.116684 4466.391602 185.096939 4176.792969 185.132462 12553.394531 187.111877 3554.167236 187.148529 9483.65625 189.164139 4786.055664 191.106262 3371.699463 193.122528 2685.996826 197.132874 4371.040039 199.148285 36928.640625 201.164612 17416.748047 205.122116 2375.725586 207.102386 2392.243164 209.133286 13261.707031 211.148972 6380.972656 213.164505 21068.341797 214.14502 2433.691406 215.144684 4535.232422 215.179596 26680.134766 217.194443 2892.452637 219.138733 1928.493774 223.148163 5732.208008 225.163757 5485.615723 227.123077 3484.730469 227.143784 37482.382812 227.178757 15926.216797 229.158279 4147.063477 231.173889 2564.982422 233.155853 2181.493896 233.190948 2657.939453 237.163879 5173.652832 239.180496 3959.182861 239.203003 2531.875732 241.158966 10331.806641 242.137878 2985.072021 243.175293 4500.753418 245.15387 39439.617188 247.169571 3975.678467 247.241943 5628.603027 253.195343 3700.055908 255.174103 9388.818359 255.211761 4502.214844 259.169434 8656.329102 261.184906 2145.524902 265.252777 7803.75293 273.185089 4495.992676 279.234833 2352.09375 283.263092 6322.943848 293.226257 2990.098145 295.204712 3357.958008 295.238922 3411.735596 308.296082 5667.818848 309.258026 135809.0625 310.263062 2425.796143 319.242035 21901.980469 327.269806 3757.053955 337.25296 82668.25 355.263794 259795.453125 356.267639 4745.952637 373.27356 25988.416016 414.409668 23408.917969 418.490143 2486.939941 422.484467 2066.665527 619.506409 3623.643555 637.519043 8706.470703 655.501404 2590.667725 673.501587 35279.226562 END IONS BEGIN IONS TITLE=CCMSLIB00013579353 PEPMASS=710.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a_12k-(OH)3] Candidate Trihydroxylated bile acid (delta mass 301.2338; buddy atomic difference: 15C, 31H, 3N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579353 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579353 SCANS=332 55.054741 15856.688477 57.033985 1839.40625 57.070427 4375.000977 59.049583 19560.103516 67.05452 23233.167969 69.033905 1881.017456 69.070274 22505.53125 71.049347 1939.759155 71.085884 3468.330566 71.44912 1570.176636 76.039597 45923.480469 79.054375 9964.629883 81.070076 63410.695312 82.073463 2535.777588 83.049194 4527.388184 83.085701 26422.699219 85.064987 13055.262695 85.100815 2270.879883 87.044243 2445.019531 91.054169 9044.588867 93.069885 35066.15625 95.049118 3525.28833 95.085556 50956.003906 97.06501 2857.797363 97.101334 22706.681641 99.044052 13043.169922 99.08062 2876.463379 101.05957 7663.314453 103.027077 1675.215942 105.069809 30567.380859 107.049622 2298.720459 107.085533 54081.511719 109.065002 8643.541016 109.10128 73261.398438 111.080559 2579.539062 111.116966 11062.582031 115.075211 2844.005371 117.054298 6889.136719 117.069778 8913.762695 117.090942 3489.241211 119.085464 42536.148438 121.06517 2849.128174 121.101234 41558.394531 123.080566 15810.603516 123.116821 57904.390625 124.075531 2266.689209 125.060196 3298.74707 125.096138 42001.628906 127.074768 2588.090332 129.069504 2387.966553 130.812866 1672.023071 131.085678 35281.1875 133.101257 49160.328125 135.080719 14798.129883 135.11676 39685.566406 137.096146 7786.771973 139.075806 2823.948975 139.112137 3125.861572 143.085693 15398.084961 145.101212 175080.625 145.375397 1838.105469 146.104416 2817.287842 147.080353 8825.816406 147.116837 101731.03125 149.09639 19818.050781 149.132645 94052.484375 151.11174 11181.226562 153.090881 4483.442871 155.085297 2515.184082 157.101761 20852.779297 158.081757 16623.193359 159.116882 54728.398438 160.12056 2630.787109 161.132568 59973.25 163.111649 7683.225586 163.148468 26650.21875 165.091019 17412.212891 165.127686 3432.859863 167.106567 2862.55127 169.101471 4111.493164 170.081177 2196.133789 171.116714 22909.535156 173.132599 151347.90625 174.136154 3372.769287 175.11145 3922.846191 175.148056 30115.460938 177.127304 4385.58252 177.1642 3558.966309 183.117004 11119.911133 185.096191 3660.161133 185.132523 45365.480469 186.135239 2567.342041 187.111694 10977.384766 187.148376 28201.074219 189.12796 3197.447021 189.16394 11143.956055 191.106949 9901.28125 191.143158 4488.193359 193.122284 9791.419922 195.116821 7365.109863 197.132629 11087.676758 199.148285 77570.421875 200.152252 3324.198975 201.126099 3057.214355 201.16391 54756.195312 202.167053 2102.389893 203.14357 2944.719482 203.179626 8646.993164 205.122589 8722.981445 209.13266 43485.742188 211.148041 15424.958008 213.163727 53128.945312 213.182816 1794.776733 215.143539 11578.699219 215.179565 59014.34375 216.183365 2612.841797 217.195816 2681.875244 219.138382 3698.082275 223.149261 15367.456055 225.164062 15511.249023 227.143387 76058.539062 227.178589 36417.546875 229.158829 12171.625977 229.194641 3487.528564 231.138748 2753.246826 233.153519 7473.452148 237.163773 12173.678711 239.179932 8510.576172 241.158661 19768.083984 241.194931 12244.576172 243.175201 10981.686523 243.210693 3617.568848 245.153671 66544.429688 245.226868 2881.033691 246.155731 3576.933594 247.16861 8141.176758 251.179443 2524.455566 253.19519 14192.581055 254.203873 2323.04126 255.174957 20602.125 255.210754 125298.554688 256.213623 7819.543945 257.226318 71427.6875 258.229828 3033.859131 259.168762 19402.162109 259.241333 2950.599121 261.186096 2336.116943 267.211395 3633.596924 269.19046 3438.10498 271.205444 7150.770996 273.185242 9178.193359 273.221039 26088.259766 277.193512 2186.018066 279.209625 2998.967529 281.187775 3007.464844 293.225281 8759.066406 295.204437 7325.04834 295.240784 8122.101562 297.219971 7593.130859 309.256989 295639.8125 310.260712 19762.488281 311.238342 2045.49646 319.241852 59787.859375 320.246582 6909.119629 327.268005 3615.428467 337.252441 168083.578125 338.255737 11913.236328 353.245605 2731.591797 355.263458 254929.21875 356.265533 17364.333984 357.242493 10296.652344 359.257477 22354.117188 375.252014 7832.128906 412.285126 56166.660156 413.286224 3536.217285 414.299347 3952.440918 430.295197 130776.929688 431.298706 12481.875 447.346863 15453.87793 448.351715 3494.44043 523.306946 2344.18335 617.483826 2562.348877 END IONS BEGIN IONS TITLE=CCMSLIB00013579354 PEPMASS=455.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 78.0311; sirius atomic difference: 2C, 6H, 3O; buddy atomic difference: 2C, 6H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579354 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579354 SCANS=333 55.018326 54716.949219 55.054688 168499.1875 57.033936 91235.203125 57.070316 1018430.3125 62.954166 17163.517578 67.054527 704714.4375 69.070129 283931.3125 71.049446 141279.21875 71.085747 429755.6875 76.293793 16642.265625 78.721863 17045.072266 79.054375 363026.75 81.07 1275043.5 83.049133 96562.164062 83.085587 378322.25 85.064873 121743.921875 85.101082 55168.785156 85.953316 18666.486328 91.054169 495557.34375 91.651405 19420.007812 91.866821 33272.394531 93.06987 637928.875 95.049088 135706.25 95.085495 1007770.625 97.064796 435877.625 97.101044 203320.484375 99.080574 95016.273438 105.069832 584414.5625 107.04911 60543.664062 107.085464 663384.1875 109.064636 226452.90625 109.09346 22634.105469 109.095016 12831.78418 109.101067 608553.1875 111.044052 86115.6875 111.080208 219543.09375 111.116699 48748.445312 113.059814 60963.113281 113.095985 51570.617188 117.069763 258018.234375 119.085457 740405.1875 121.064415 48717.5 121.101082 777215.125 123.080246 324217.40625 123.11676 283647.15625 125.096252 97946.257812 127.111633 408361.6875 129.069641 131499.578125 131.08548 520867.21875 133.101074 1248021.125 135.080368 124804.367188 135.116623 468651.90625 137.096069 221646.359375 137.132141 126521.570312 139.07489 36841.761719 139.110962 51439.304688 141.069611 41430.191406 141.091019 37921.007812 141.127182 386361.6875 143.085419 147483.0 145.100998 504479.3125 147.080124 55702.105469 147.116669 1146221.25 149.096115 201004.15625 149.132233 219273.0625 151.111038 134729.984375 151.148148 64881.847656 153.090668 38787.15625 155.085251 27030.263672 155.143143 99534.351562 157.101105 390282.65625 159.116638 367075.84375 161.09584 83668.632812 161.132294 619378.5 163.111725 111833.5625 163.148132 144563.984375 165.127441 190276.515625 165.163406 46669.617188 167.10614 68262.460938 169.101532 123380.632812 169.15863 482317.5 171.116608 327067.40625 173.132065 276522.21875 175.111618 281666.4375 175.1483 237644.484375 177.126831 57074.144531 177.163651 113513.0625 179.106262 25713.097656 179.142761 142388.15625 181.122086 33187.347656 181.158279 73436.90625 183.116699 187835.34375 183.174179 449559.15625 185.115463 43784.28125 185.132233 890294.0 187.111084 23146.359375 187.148087 148161.328125 189.127121 353002.0 189.163284 147308.171875 191.142624 29064.183594 191.179214 100352.4375 193.122223 261876.1875 193.158539 178081.875 195.137772 27525.730469 195.173981 62058.285156 197.132523 99697.539062 197.153397 71884.460938 199.147812 373456.96875 201.127197 55617.8125 201.16362 175076.921875 203.14296 288171.46875 203.178848 48723.195312 205.158081 23528.517578 205.195251 107528.328125 207.137833 437267.40625 207.172897 125048.148438 209.154465 47227.1875 209.190216 43545.347656 211.131821 20439.607422 211.147964 134563.6875 211.16925 63128.269531 213.163116 65549.734375 215.142853 30857.634766 215.179199 213449.40625 217.15834 118191.234375 217.19519 55091.765625 219.174469 146359.296875 219.209595 48365.253906 221.154343 174409.90625 221.189224 86414.421875 223.169388 65292.210938 225.146881 63686.773438 225.16391 68888.375 225.183716 31469.076172 227.179062 51974.640625 229.142761 52645.832031 229.195312 118079.328125 231.211197 95694.648438 233.189774 114004.453125 235.168915 130911.53125 237.184387 76843.335938 241.195267 90403.65625 243.156158 104047.34375 243.210739 96734.125 245.225662 43915.855469 247.204758 69332.890625 255.208847 35786.132812 257.226532 203174.640625 261.185638 23494.082031 261.221771 71679.203125 275.207031 20838.789062 275.236725 89768.789062 299.272858 26847.789062 305.714111 21411.695312 310.598602 20335.587891 313.28949 39646.066406 323.273163 494587.90625 331.302917 25957.861328 341.283569 559733.6875 359.294189 2251143.75 377.304871 1069136.0 387.085083 21943.326172 455.324036 59025.144531 END IONS BEGIN IONS TITLE=CCMSLIB00013579355 PEPMASS=457.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 80.0619; sirius atomic difference: 6C, 8H; buddy atomic difference: 6C, 8H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579355 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579355 SCANS=334 54.816811 1357.758545 55.054867 1816.642578 55.16824 1190.226196 57.070587 1250.57019 62.163418 1268.625488 67.054428 2879.691895 69.03405 1242.487915 69.070221 3764.5354 71.049446 3674.340088 74.154663 1785.205322 79.0541 2170.176758 81.070076 14081.848633 83.085617 3907.464844 85.064888 1686.599487 93.070107 9890.841797 95.085663 22993.671875 95.680801 1264.601196 97.064781 3330.943848 97.101219 2373.683594 99.08049 20781.476562 105.070084 6676.119141 107.085533 23014.982422 109.101357 18755.246094 110.667526 1544.551025 111.080688 2372.373291 113.096001 2613.612061 119.085442 13549.225586 121.101219 33275.882812 121.109474 2626.35083 123.080788 2381.148438 123.116875 12001.422852 125.096405 7920.185547 127.075401 7342.571777 127.111542 3623.18335 131.085846 2901.842529 133.101334 14804.705078 135.080811 1884.438232 135.116821 23600.279297 137.096146 3723.056152 137.132385 4440.463867 139.112183 4124.684082 143.106873 3117.598145 145.101334 9726.956055 147.116806 18320.935547 149.096527 3789.811279 149.132751 10416.339844 151.111908 12396.291992 153.127151 3923.301514 157.101395 5232.201172 159.11676 12339.643555 161.096146 1705.473267 161.132584 13521.126953 163.112289 5227.153809 163.148682 11208.09668 163.516693 1433.426147 171.116837 3775.712891 173.13266 9522.029297 175.148102 8791.651367 177.127457 2050.554932 177.163635 5903.963867 179.143127 9441.479492 182.309387 1432.427979 183.116653 1588.986328 185.132874 2770.444092 187.148224 11965.547852 189.163712 18343.154297 191.142929 4761.160156 191.179565 9267.360352 193.158966 6826.881836 199.147797 5629.34375 201.163589 9674.414062 203.179382 11785.193359 205.158798 3045.015381 207.174377 17587.53125 211.149002 2446.938965 213.164764 7571.132324 214.412064 1779.390991 215.179779 4352.365723 217.159103 6059.188477 219.174057 3020.469971 225.163605 2798.069336 227.18042 4622.89209 229.158752 1959.384155 229.195648 4288.516113 231.173813 8009.792969 233.189911 1819.319214 241.194138 1632.958984 243.210739 27715.419922 247.205154 2116.506348 249.18541 14064.675781 261.221008 3175.743652 283.242249 12744.037109 285.222809 2232.49292 301.252777 6241.763672 323.272614 3237.824463 332.148987 1700.128296 341.285339 13636.494141 359.294739 9004.345703 393.170532 3010.338867 421.348145 6861.262695 439.359467 15606.481445 457.369354 36777.996094 END IONS BEGIN IONS TITLE=CCMSLIB00013579356 PEPMASS=466.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] taurolithocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579356 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579356 SCANS=335 53.271267 2855.053711 55.05471 41416.367188 57.034046 5245.527832 57.070415 18017.886719 67.054626 96552.59375 68.057869 3853.334473 69.033844 72452.4375 69.04512 4554.126953 69.070267 39088.15625 71.049522 14295.208008 71.085693 3449.704834 76.039558 266433.75 76.323982 3489.767578 76.34919 4120.611816 77.042984 6029.439453 79.054451 50831.382812 80.034309 3102.081055 81.070084 279558.9375 82.073349 8679.453125 83.049339 21828.75 83.085617 85867.679688 84.081017 4854.141602 85.064926 162597.296875 87.044174 18911.306641 89.060005 3489.689941 91.054245 43207.804688 91.603157 3122.085938 93.069984 126499.234375 94.073242 5233.191895 95.049141 18185.5 95.085548 280133.59375 96.088951 15505.040039 97.064751 27530.433594 97.101288 69061.898438 97.107452 5130.754395 99.044106 29610.787109 99.08046 15503.081055 105.069885 113755.046875 106.073318 7707.126465 107.049377 5858.966797 107.085541 253129.125 108.011261 45483.023438 108.088806 23333.291016 109.064796 22368.777344 109.101257 217155.703125 110.104744 21994.173828 111.080467 31611.193359 112.075493 4579.065918 113.059326 6769.613281 117.06971 20068.048828 119.085632 100025.664062 120.089005 13642.327148 121.065369 6395.527832 121.10125 227028.890625 122.104439 31144.550781 123.080498 49164.640625 123.116821 80742.828125 124.120789 6293.316406 125.059555 8120.306641 125.096138 83472.96875 126.021973 2107684.0 126.100037 6001.98877 127.026512 39744.902344 127.075417 6665.339844 128.017715 16790.554688 131.085526 62194.515625 132.089249 6505.201172 133.101135 150500.015625 134.104446 21943.652344 135.080475 22430.849609 135.116837 309012.90625 136.120087 31289.474609 137.09613 38894.160156 137.132629 19445.78125 143.085526 27583.738281 143.107025 4956.567871 145.101288 104180.335938 146.10376 11884.889648 147.080612 5941.187012 147.116882 184642.296875 148.120453 28907.802734 149.096436 39584.046875 149.132599 250972.21875 150.136215 24955.916016 151.075485 8513.713867 151.112091 56830.199219 151.148575 6962.973145 153.091278 7869.563477 155.070343 23132.759766 155.084808 6084.850586 156.064835 5535.824219 156.077133 4928.310059 157.089981 3964.668701 157.101151 40180.246094 158.081039 38721.988281 159.081848 5941.941895 159.103058 5977.146484 159.116959 211158.09375 160.1203 31953.591797 161.095703 14557.385742 161.132553 217074.546875 162.135834 33564.171875 163.075272 6669.969238 163.111908 69571.257812 163.148285 149720.15625 164.115509 5013.396484 164.151764 22691.34375 165.090927 8978.553711 165.127457 23392.515625 167.106674 6195.590332 169.086853 4278.594238 169.101151 18395.919922 171.102188 11537.344727 171.116745 35576.945312 173.096222 14017.504883 173.132523 87104.664062 174.135391 12958.423828 175.098801 4133.27832 175.111481 32915.648438 175.148117 98123.835938 176.115265 5226.212402 176.151596 14295.025391 177.127457 145708.421875 177.163666 75931.132812 178.131104 19978.195312 178.166733 4940.600098 179.107071 6161.685547 179.143112 17839.351562 180.031708 4494.089844 181.123962 3628.992432 183.101364 5738.775391 183.116913 6235.936523 185.132294 73304.210938 186.135376 8665.670898 187.096664 14867.683594 187.112061 7993.040527 187.148087 92005.039062 188.151459 7852.244629 189.112244 38624.546875 189.127808 27545.6875 189.163834 94775.453125 190.114716 5084.384766 190.130722 4232.080078 190.167404 16115.614258 191.143036 74116.742188 191.179825 15439.06543 192.146835 5868.788574 193.158279 6103.72168 194.04834 6321.461426 195.117172 13615.896484 197.132889 26267.525391 199.112808 4835.924316 199.148102 87296.484375 200.151352 13934.21875 201.126923 5932.52832 201.163986 77959.515625 202.167007 33357.394531 203.143433 4722.40918 203.179398 76731.507812 204.183594 22903.742188 205.122482 6948.228027 205.15918 30414.660156 206.162125 4472.67627 208.063797 189707.671875 209.066559 20849.054688 209.115829 4200.815918 209.13327 34563.101562 211.148529 33126.257812 212.152817 3893.934814 213.128525 7316.535156 213.163864 111489.976562 214.167847 24345.9375 215.143616 15565.478516 215.179642 63419.382812 216.182953 23031.023438 217.122437 3941.577148 217.159515 18136.148438 217.195557 55973.136719 218.198334 7890.766602 219.135422 4530.115723 219.175613 12528.654297 219.453018 3504.726807 222.079376 44614.0625 223.148499 18405.287109 225.163406 18166.111328 227.12587 70636.882812 227.146149 14096.605469 227.179214 86225.65625 228.130798 8600.457031 228.183685 20244.847656 229.158386 15139.423828 229.194397 35337.945312 230.197815 5387.875488 231.174255 33986.617188 231.210831 22893.003906 232.177902 5067.198242 233.18956 15456.919922 234.079651 19847.748047 236.095459 23770.494141 237.165161 13530.354492 239.180435 15602.930664 240.187302 3732.161621 241.158401 13936.866211 241.195282 68951.335938 242.199127 8924.898438 243.210617 18428.339844 245.138138 55961.257812 245.190262 28086.703125 245.226242 16297.961914 247.207809 5286.534668 248.094986 19342.595703 249.164429 5195.000977 250.110764 8143.517578 251.124985 19969.880859 251.180267 6828.748535 253.195602 24338.121094 254.199615 3928.757324 255.210953 18992.708984 257.189819 4853.680176 257.227081 5815.447266 259.204834 25385.576172 261.170258 6847.336914 262.111908 28187.111328 263.180084 8373.368164 264.160278 4950.225586 267.211395 19911.265625 271.204437 8029.678711 274.110046 14023.033203 276.098053 6468.708984 276.125763 56435.019531 277.128479 7658.223633 281.226562 6889.039551 288.126068 21479.958984 289.130249 5826.304688 290.141937 47325.625 291.210724 5076.192383 293.05835 29561.972656 295.205017 4429.984375 295.242096 3866.134766 297.257812 4775.992188 299.272217 14205.334961 302.141479 60673.929688 303.145203 7788.24707 304.158112 28149.453125 309.221771 13612.458008 309.256714 8695.814453 316.15741 33130.941406 318.173248 8734.749023 319.241425 70810.453125 320.246216 26062.488281 322.26236 7381.952637 323.27298 323472.84375 324.27655 75378.992188 325.250427 5248.483398 326.254822 4394.00293 330.175049 28595.210938 331.177185 4629.32373 331.225677 4107.031738 333.223694 8641.701172 337.252197 133700.4375 338.255066 36865.484375 340.272247 22654.644531 341.284271 337642.96875 342.1745 14856.348633 342.287201 91393.203125 344.189911 24349.447266 351.232574 21504.111328 355.262909 65276.375 356.189667 26825.560547 356.266998 22856.632812 357.191986 22139.269531 358.203308 14876.487305 369.243073 39232.199219 370.205292 26319.740234 371.211884 4413.572754 384.220978 32444.556641 385.22403 6026.596191 411.29071 5011.818359 412.284912 120503.945312 413.292633 33483.046875 430.295563 196059.6875 431.306396 52068.714844 447.353607 34598.785156 448.307068 20938.236328 449.17749 5012.95166 465.291229 30451.150391 466.298584 565023.3125 467.303467 192840.59375 END IONS BEGIN IONS TITLE=CCMSLIB00013579357 PEPMASS=498.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579357 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579357 SCANS=336 50.027184 1061.825317 55.018436 1104.286865 55.054882 5441.175293 57.034 2830.999023 57.070789 1132.593994 58.065514 1031.915771 59.04966 1955.285278 59.060879 1378.155518 67.054665 10121.871094 69.033875 2490.888184 69.07032 6479.165039 71.049561 5135.074219 71.086212 1957.992676 73.028809 3209.200684 79.054489 8196.644531 81.034073 1922.630249 81.070129 44515.960938 82.073639 2801.608643 83.049309 5825.943848 83.085762 8535.880859 84.044685 3088.955566 84.081108 1741.022827 85.028488 3047.047852 85.065048 19443.701172 86.096588 8215.517578 87.026199 1390.549683 87.044373 3306.531494 88.039673 1804.666504 89.059959 20613.234375 91.054344 10518.120117 93.070114 24292.466797 94.073189 1440.225464 95.049377 9310.807617 95.085678 24789.791016 96.08876 1661.797363 97.065079 8784.193359 97.10128 5806.864746 99.04425 11670.560547 99.080566 7399.439453 100.256088 1369.751709 101.059914 2017.04541 101.070892 2270.317139 103.039124 12151.333984 105.070122 17851.753906 106.065231 4934.903809 107.049171 15489.704102 107.085587 22860.416016 108.011429 9366.451172 108.089066 2102.401367 109.064919 12403.983398 109.101357 22254.173828 111.044365 2247.644287 111.080612 8562.037109 113.096161 2786.487549 114.054825 1533.451416 114.066353 43990.054688 116.071098 1545.776001 117.070091 6487.591797 119.085609 16135.81543 121.064651 9792.324219 121.101341 20791.455078 122.027191 2652.63208 122.104553 3062.740234 123.04406 8146.155762 123.054108 1791.744385 123.080635 12264.293945 123.116859 6619.674316 124.047958 2523.487549 125.060005 3046.109863 125.096352 16104.341797 126.022118 321128.875 126.091217 1883.692017 127.025223 7100.51709 127.075523 6989.191406 127.111771 3280.550537 129.069382 2742.543945 131.070175 1765.27771 131.085388 13569.266602 132.012054 2319.377441 133.064972 2477.053955 133.08609 8245.587891 133.101227 19794.357422 133.531998 1253.611206 135.080521 11783.25 135.116806 18281.257812 137.060104 4861.434082 137.096237 8714.041016 139.075623 5997.244629 139.112305 6217.274414 140.107147 3158.957031 141.018143 8059.462891 141.069534 2045.751465 141.091171 5743.949219 143.085724 9659.847656 143.106766 2678.86084 145.101349 22463.669922 147.080521 8711.686523 147.117035 28457.939453 148.077118 1342.047974 149.060715 4340.40918 149.096298 9962.082031 149.132065 11109.208008 151.038666 1879.809448 151.075516 2753.30957 151.111938 7900.716309 153.09108 6732.470703 153.128036 1634.144531 155.085205 7718.635254 155.107147 2860.963623 157.101898 17488.349609 158.105698 1563.588745 159.080429 5936.317383 159.103546 2516.335205 159.117035 44637.863281 160.042862 7637.508301 160.060547 6063.734863 160.121155 5677.504883 161.096298 5958.483398 161.132858 32299.642578 162.11232 9299.177734 162.135834 1926.034424 163.075363 3040.72876 163.111557 12580.914062 163.149811 1303.372192 165.091263 5606.063965 165.127487 5663.375977 167.071136 1762.944824 167.085693 1636.5802 167.106903 5756.177246 169.101273 7088.03125 171.103363 2155.7771 171.116959 12252.499023 173.096481 7186.692871 173.132553 21162.826172 174.135208 1830.680542 175.097992 2623.360107 175.111603 14221.75 175.148102 11695.75293 177.0914 1985.298706 177.112991 2279.697021 177.127686 6579.625977 179.106277 1769.994385 181.085953 1764.000122 181.100693 1546.0 181.122635 2039.599487 183.102127 2916.447266 183.117325 8177.555176 183.137009 1494.912231 185.096024 2379.28418 185.117645 1871.547485 185.132706 20718.492188 186.113815 1833.220459 186.136368 1988.954224 187.111298 5265.371094 187.148514 8854.124023 188.116318 1477.123901 189.091171 2251.374023 189.112198 2238.605713 189.127365 11029.853516 189.163239 1782.85791 190.131653 2110.979492 191.106674 3056.650146 191.143311 6946.052734 193.121582 1998.581543 195.101074 1537.49292 195.11763 3418.933105 197.132782 9154.331055 199.096252 1839.626587 199.148407 23441.164062 200.15184 2919.297852 201.126953 2336.825684 201.164246 5596.869141 203.142746 3118.833496 205.122437 3337.516602 207.137878 2352.937744 208.064133 17687.445312 209.115952 2046.290771 209.133057 11435.547852 211.148727 9768.633789 212.151566 1450.249756 213.111221 2431.490723 213.12944 2263.823242 213.164017 18430.978516 214.169022 2665.918213 215.14415 3001.117188 215.178986 3332.050049 217.158768 5234.230957 221.154831 1711.523804 222.058273 4879.280762 223.148636 6526.422852 225.164749 5462.880859 227.145813 11490.93457 227.179855 5848.270996 228.149536 1863.292725 229.160233 4688.950195 229.195099 1729.096802 231.174759 2603.762939 237.111557 2000.963013 237.163864 2322.783203 239.179199 6695.694824 241.158722 2387.616211 241.195465 5907.258301 243.175125 1701.811035 251.179932 16678.345703 252.184845 3359.424805 253.125549 2508.783691 253.196457 1949.639648 254.198822 1774.674561 255.083542 1777.550049 255.158035 2948.19873 255.210083 2353.626465 269.19046 21120.894531 270.192932 6200.424316 271.204987 2272.177002 272.184845 2801.035889 275.201965 1983.174561 281.227295 8563.336914 282.230347 2838.648682 283.171936 1566.054077 283.241241 1602.600098 285.122589 2465.901611 287.083344 2087.735596 287.200104 21243.066406 288.204987 1954.889404 299.23642 3415.991455 300.165833 2433.19043 305.210083 8060.352051 309.223145 1457.473267 309.257294 5789.755859 319.242004 27995.789062 320.24527 3152.759277 333.093384 1669.111572 337.252441 44661.421875 338.257202 9630.066406 354.279846 237689.71875 355.280182 57938.238281 356.268494 12425.50293 367.249878 6545.589355 372.290192 85188.375 373.293213 23992.119141 376.35611 1364.439575 380.827667 1475.429199 382.203949 1424.824097 400.285553 26827.335938 401.287323 6418.82666 409.268738 1775.755127 418.295654 14008.828125 419.299225 2314.01709 427.28891 1597.856934 447.347107 8831.805664 448.352509 2121.040283 452.246857 154840.4375 453.250153 52026.058594 462.27002 32667.113281 463.270966 10876.480469 466.505768 1406.163574 479.266205 2081.865479 480.278931 43631.878906 481.281555 19646.052734 498.251862 107956.859375 499.260406 37372.539062 499.352051 3197.04248 END IONS BEGIN IONS TITLE=CCMSLIB00013579358 PEPMASS=449.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 56.0256; sirius atomic difference: 3C, 4H, 1O; buddy atomic difference: 3C, 4H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579358 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579358 SCANS=337 55.054661 14562.436523 57.034115 1858.919922 57.070419 5162.842285 59.049408 1287.928589 60.044949 1893.695679 67.054581 15421.100586 69.033859 3270.556641 69.070107 21150.177734 70.065353 1764.829224 70.073311 2380.536377 71.049507 6592.633301 71.085739 2458.814941 76.039505 6839.559082 79.054352 7726.487305 79.633583 1209.104858 81.07003 53003.429688 81.074524 2565.739014 82.073318 2958.376465 83.049202 8019.716309 83.08564 19300.689453 84.080933 2743.763672 85.064835 20633.529297 86.067947 1476.702148 86.096352 1827.139771 87.044785 1628.28772 91.053909 9525.728516 93.069939 28762.976562 94.073105 1432.994873 95.04921 7541.563477 95.085503 54086.480469 96.088844 6150.88623 97.064926 12851.966797 97.101196 14191.375 99.043961 8262.649414 99.08046 17879.972656 100.075653 6332.318848 101.023659 1214.917847 101.059837 11014.387695 105.069855 31170.529297 106.073051 2231.038818 107.049141 2801.069336 107.085548 39081.929688 108.088844 5357.050293 109.064636 9712.068359 109.101105 54244.960938 110.104347 6329.987793 111.073158 1104.885864 111.080093 9838.554688 111.116814 2371.562744 113.0597 3256.913574 113.096138 5207.665039 115.075356 8024.186523 117.069962 6574.486328 118.085533 1818.095947 119.08548 33857.398438 120.088669 1552.000244 121.064888 5887.249023 121.101158 37988.863281 122.104599 5648.54834 123.080368 16614.251953 123.116821 15660.035156 124.075607 1925.450562 124.084152 2799.502441 124.120247 1506.820312 125.059624 2121.174316 125.096214 18863.857422 126.091209 8389.541992 127.074799 1909.824585 127.111115 9131.648438 128.114594 1813.244263 129.054291 1739.469238 129.069702 5277.194336 129.090408 2308.085693 130.065613 4689.665039 130.08606 1816.935059 131.085434 20627.890625 133.065048 2213.805664 133.101089 31083.548828 134.105118 1715.641846 135.080673 10179.336914 135.116745 21580.816406 136.061676 5918.695801 136.083206 1414.787476 136.120392 1675.742798 137.059555 2981.946289 137.095978 9775.426758 137.132431 5102.625 138.090958 1636.071167 139.075089 7031.327637 139.11171 7993.64209 141.09082 11008.819336 143.085251 15400.821289 143.106766 6385.848145 144.089035 1382.620361 145.101089 33395.253906 146.104706 6652.33252 147.080292 6080.710938 147.116669 28485.587891 148.119614 2806.907471 149.096237 14082.992188 149.132416 16811.855469 151.075241 1795.050171 151.111694 8899.017578 151.149124 1897.989136 153.090912 2461.174561 153.127182 1513.31604 155.070312 1413.583252 155.085526 9757.783203 155.106186 4365.551758 157.101028 20433.720703 158.104797 5311.236328 159.080231 2830.290527 159.10318 2881.324951 159.116699 45934.164062 160.120621 2995.411377 161.096344 11583.936523 161.132614 24868.117188 162.090851 14553.254883 162.135727 2821.280273 163.111649 17034.757812 163.147842 6572.618652 165.091309 9104.686523 165.127716 6455.237305 167.071106 1646.175049 167.106476 2405.47168 168.102814 1615.929932 169.100739 10914.829102 171.080963 2647.63501 171.116806 22810.550781 172.120712 2773.041504 173.096115 8682.657227 173.132126 22474.0625 174.099976 2245.791504 174.135498 5587.243652 175.112076 17228.904297 175.147903 12654.331055 176.115601 1721.42749 176.152054 2130.36792 177.090576 2663.541992 177.12735 12198.026367 179.106277 8237.463867 179.143616 2115.598145 180.101471 12834.141602 181.086746 1682.825195 181.102234 6653.770996 181.121719 2780.266357 183.117004 14945.426758 184.120117 2951.018799 185.096298 2736.740723 185.132187 21796.376953 186.135056 3215.834717 187.111938 8209.510742 187.148148 15584.074219 188.151108 2220.452148 189.127228 9087.557617 189.163849 5993.250977 191.106293 2620.114746 191.143143 5576.242188 193.103897 1443.406494 193.122299 4905.570801 195.116562 10209.969727 195.137543 3006.958496 196.121521 1616.690674 197.116791 1957.897705 197.132797 17309.195312 199.111435 5842.502441 199.14772 20194.896484 200.151596 6012.482422 201.110901 1663.717651 201.127029 9636.554688 201.163376 10569.960938 202.130768 1829.16687 202.167374 1627.970459 203.106461 2023.139526 203.142746 8152.486816 203.179367 2413.504883 205.121979 3077.036133 205.159042 5255.317383 207.117676 3090.490723 207.137054 2783.586426 209.116898 1501.697266 209.13327 16358.464844 209.151459 2130.633789 210.136475 2783.040283 211.11084 2037.333984 211.132065 1786.725342 211.148651 23271.482422 212.151657 7312.27832 213.128159 4773.991211 213.164078 15513.061523 214.167511 5290.759766 215.143509 9366.838867 215.17955 6920.659668 217.123184 2528.81543 217.158112 7053.577148 219.136688 4370.121094 219.173416 1282.432129 221.153107 1625.258423 223.148499 8787.918945 224.152237 2656.879883 225.127457 1723.535522 225.164276 8161.713867 227.143204 11062.130859 227.178802 7906.498047 228.182571 1989.741699 229.1577 9534.395508 229.194885 1676.042236 231.139969 1542.512817 231.174255 5783.249512 233.153824 2981.615479 235.148804 2920.754395 235.17009 1876.874268 237.164078 7555.710938 238.166107 1678.056519 239.142151 1621.251221 239.179169 8526.256836 240.143677 1875.151245 240.183029 2644.105713 241.158829 8282.581055 241.194366 8706.378906 243.172882 1817.942139 245.190063 1530.36499 246.675293 1399.23645 247.169052 2836.193359 249.163971 6758.773926 250.168625 1701.528687 251.179626 15773.142578 252.184967 8999.712891 253.157166 1845.355469 253.194946 28810.880859 254.198318 7995.618164 255.174057 3162.134033 255.212784 4370.312988 257.189789 5659.71582 259.130524 1535.115479 259.16983 2517.552979 259.203613 1898.382202 263.181183 1712.205444 264.121735 1627.664062 265.195709 2639.193848 267.173767 12287.017578 267.207642 1903.925903 268.178009 6796.764648 269.190247 20938.363281 269.220306 2212.851562 270.194733 7038.787598 271.176361 1668.427124 271.204865 17111.166016 272.208588 6103.851074 277.194153 1995.857788 279.2099 6936.448242 280.214386 2143.961182 281.191193 2566.297119 281.225647 8564.804688 282.229187 1884.130005 283.168732 5231.88623 283.203339 1770.401855 283.24057 2164.544678 285.183746 12268.030273 286.18866 2188.51709 287.199829 15515.15918 288.203278 2625.071289 289.215668 3258.171387 291.2099 1925.317139 295.204773 7266.604004 295.23877 1574.712036 297.220306 12973.441406 298.222931 2126.57251 299.201355 2535.207275 299.235199 10723.775391 308.149536 2665.633301 309.219482 2935.966309 313.215424 7187.40625 315.233398 13277.480469 317.251373 1536.462036 319.241791 14440.84668 320.243744 1891.451294 321.219604 7908.619141 323.238281 2620.834717 325.25293 2117.399902 327.230347 10315.456055 328.234467 2265.016846 335.234711 2195.70752 337.252289 26542.777344 338.256134 6325.496582 339.231659 7921.679199 340.2341 1757.061279 341.247253 5560.035156 353.246918 2865.682617 354.281433 15231.426758 355.26712 8251.699219 357.243317 5424.095215 359.27301 7100.978516 367.301392 2650.155273 371.26004 2216.021973 372.288757 11125.041016 373.293213 1723.56189 377.283722 30460.023438 378.287659 12311.819336 390.300873 1966.390259 394.282776 2599.744141 395.295502 64027.386719 396.299377 23015.238281 399.163055 1900.067139 401.307556 2060.054199 412.290802 13488.180664 413.306305 59901.058594 414.307892 22914.626953 430.305298 12803.668945 431.320343 25749.998047 432.319183 20458.095703 435.184418 1754.744629 447.345642 13947.691406 448.270782 7915.623047 448.321014 4782.213379 449.202393 7386.776855 449.257843 2525.138916 449.326263 20163.775391 450.296478 2933.398926 END IONS BEGIN IONS TITLE=CCMSLIB00013579359 PEPMASS=461.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 52.0351; sirius atomic difference: 4C, 4H; buddy atomic difference: 4C, 4H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579359 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579359 SCANS=338 54.878407 1473.361816 55.018444 3713.281738 55.054783 22178.511719 57.070438 25531.326172 59.049793 2191.838135 66.966423 1358.447998 67.054665 34382.785156 67.057945 2525.203125 69.033974 6657.103516 69.070312 59755.113281 70.073738 3224.793457 71.049583 14042.430664 71.085953 19468.746094 72.558388 1383.231689 73.405136 1325.41626 75.704491 1425.573853 79.054375 16966.65625 81.07016 99648.414062 82.073624 3791.428955 83.049385 9429.316406 83.085815 54358.3125 84.089485 1893.609619 85.065079 17935.435547 85.10157 8184.605469 89.059891 11592.322266 90.544228 1807.0 91.054558 9852.345703 93.070038 42385.351562 94.073318 2969.334961 95.049316 9133.606445 95.079514 3428.483643 95.08567 108143.46875 96.089012 6812.745605 97.064919 23974.78125 97.10141 42854.183594 98.104233 2041.863892 99.044296 15870.324219 99.08062 22070.980469 101.059914 9682.12207 105.070107 33204.722656 107.049484 1892.035767 107.085678 84218.9375 108.089119 8555.677734 109.065178 16788.046875 109.101379 111623.929688 110.104736 6809.912598 111.080574 18591.09375 111.116837 14523.46582 112.120483 1840.676514 113.059746 3364.030273 113.096397 3700.061279 115.075592 10181.774414 117.070221 7318.279297 119.08567 56625.414062 120.088783 3939.323242 121.065109 11350.990234 121.101372 79687.226562 122.104637 3460.094727 123.080544 21727.808594 123.117012 45977.265625 124.120384 6284.553711 125.059937 14355.513672 125.096245 75656.609375 125.132652 3618.608643 126.099716 6466.012207 127.075539 8335.296875 127.111664 14052.323242 130.049698 7061.100098 131.085663 30785.585938 133.101456 50445.507812 134.104858 7230.628418 135.080734 20934.914062 135.116989 66043.171875 136.12056 6919.791992 137.096649 13882.782227 137.132629 22478.65625 138.135696 2861.515381 139.075958 8900.209961 139.111679 4134.851562 141.0914 7566.807617 143.070496 9255.716797 143.085922 14879.019531 143.106812 15552.737305 144.109482 2115.779785 145.101379 265445.3125 146.104904 9464.654297 147.080719 8294.435547 147.11705 77632.515625 148.120117 3815.424805 148.997833 16396.166016 149.096313 60717.480469 149.132736 124228.078125 150.099731 4028.280762 150.136139 10117.331055 151.07547 12883.790039 151.112015 10128.776367 151.148499 3843.889404 153.091309 13275.242188 153.127487 2796.307861 155.107285 3309.486816 157.101349 19294.128906 159.081177 2077.893311 159.116989 52448.570312 159.128906 3102.018555 160.119705 2531.055176 161.096329 3017.342773 161.132843 61078.464844 162.02243 13046.131836 162.13649 7930.149902 163.111954 13913.428711 163.148407 43128.582031 164.152664 2640.38501 165.091278 139598.25 165.127823 7141.947266 166.09462 7510.689941 167.069839 2195.64502 167.106903 12113.342773 167.69487 1672.95166 169.101379 6759.836914 171.101868 14851.792969 171.117035 21043.527344 172.10643 2894.72876 173.096283 7935.48291 173.132355 30806.171875 174.13591 2854.12793 175.075455 2187.403076 175.111923 11622.314453 175.148178 23118.199219 176.151581 2299.195312 177.091431 13014.521484 177.127808 4138.233887 177.163605 17733.582031 179.070221 3233.70752 179.106857 8121.198242 181.100372 1611.586426 181.122757 3365.239502 183.100876 3343.481934 183.117035 9734.394531 185.096313 2363.291504 185.132874 29548.042969 187.111862 9950.1875 187.148239 24556.392578 189.093185 5594.680176 189.112381 84372.0 189.127777 10095.951172 189.163742 20223.925781 190.116058 13112.037109 191.106766 18585.015625 191.143494 6445.970703 191.179871 19831.355469 192.183105 15610.856445 193.122177 14305.482422 193.158661 6639.469727 195.117096 3096.058105 197.132675 8316.848633 199.112747 2230.320068 199.148376 60329.261719 200.152206 1975.942505 201.12767 3796.445557 201.163712 48109.414062 201.180634 2464.669189 202.167557 2523.175537 203.106995 11035.245117 203.143539 1843.807861 203.179672 11606.866211 205.122543 18844.271484 205.158737 3189.422852 205.19664 2170.797607 206.126495 1771.804077 206.199188 1826.380737 207.138031 6569.038574 209.132874 24716.880859 211.148529 10890.036133 213.129059 3898.215332 213.164108 42155.117188 215.14389 6805.904785 215.179688 53695.007812 216.183548 2826.433594 217.124359 4996.28125 217.19603 8578.554688 218.199844 1987.849731 219.138794 9778.275391 219.174408 2545.594238 221.117477 2598.223145 221.154312 3576.685547 223.148895 8199.444336 225.127411 2622.872314 225.164642 11214.584961 227.14389 53376.269531 227.179352 32711.480469 229.122986 1734.476685 229.160217 16154.745117 229.195145 6453.197266 231.138535 9193.4375 231.173782 2550.783936 233.154587 8373.259766 233.19017 7228.508789 237.164215 3136.175537 239.144547 3293.512207 239.180618 6997.398926 241.15889 15587.745117 241.194855 11964.714844 243.175262 7464.444336 243.211227 2972.525391 245.153595 67138.148438 245.227036 2198.032471 247.16922 9705.225586 253.196625 6622.128906 255.137894 6573.712891 255.174973 19751.763672 255.211029 6454.628418 259.169403 24036.544922 261.185303 2115.195801 265.252075 8838.711914 267.211304 3129.550049 271.202515 1797.527222 273.184814 11075.162109 279.210449 3056.641113 281.189911 7343.250488 281.224396 5606.617676 285.185455 2418.124023 293.226135 3549.799072 295.207794 2668.522949 295.241089 6345.119629 296.20047 9546.509766 297.184814 1878.035034 297.221161 2459.628906 299.200684 3434.96167 309.257416 455893.03125 310.219269 22642.964844 310.258301 25540.994141 311.224304 18111.041016 313.273651 5825.427246 317.174164 2998.337891 317.208801 2164.7771 319.242126 40993.925781 327.269836 3061.682861 337.252899 159315.984375 338.25528 13040.046875 345.201111 2309.886475 345.239532 2090.69043 355.263794 368074.5 356.26767 29135.058594 373.274994 8319.085938 378.279297 2509.734131 389.243896 1792.351562 397.310547 8220.582031 407.32959 2140.9729 425.343201 3148.239746 426.348938 2248.730225 442.377045 7345.169434 443.309723 27322.152344 447.348541 25301.755859 448.349365 7387.25 460.309265 8164.8125 461.274628 35608.214844 461.325195 40598.507812 462.319824 4065.624512 462.374237 93768.945312 END IONS BEGIN IONS TITLE=CCMSLIB00013579360 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0211; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00005738625, Massbank:RP007403 Glycohyocholic acid|AM022340|2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579360 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579360 SCANS=339 55.054771 21203.046875 55.205845 1708.093994 57.034145 3367.826172 57.07053 1910.242676 64.923256 1524.044678 67.054611 24865.507812 69.033951 7972.005371 69.070236 15983.582031 71.013046 33646.578125 71.049393 1637.210327 73.02874 54247.21875 74.031906 2934.238281 74.096992 2005.724487 76.039604 171414.78125 79.054489 18713.761719 81.070068 81717.554688 82.073608 3659.181641 83.049561 3206.744385 83.085747 62286.292969 84.089012 8668.912109 85.028572 113524.976562 85.065041 35546.011719 86.032013 9639.401367 87.044273 3554.383301 87.719017 1764.477173 89.245926 1802.845215 91.053932 22684.335938 92.057732 2305.339111 93.07 52725.9375 94.073135 3028.23999 95.01281 1926.118774 95.049026 2507.972168 95.085594 70774.789062 95.091454 2925.773926 96.089157 10562.783203 97.028236 13405.6875 97.064941 13477.600586 97.101143 8805.524414 99.007713 4168.522461 99.080322 3197.619629 100.075989 7443.967773 101.023407 23873.392578 103.038971 18711.162109 105.069862 47766.335938 106.07357 2707.975342 107.085587 73719.960938 108.088799 1940.312988 109.064873 48429.535156 109.101257 85319.507812 110.068207 9555.03125 110.104988 8584.470703 111.08062 7642.212402 111.469612 1887.862183 112.075729 8532.773438 113.023376 55989.136719 113.095749 1831.592407 114.027336 3480.301514 114.05513 4456.390137 117.017906 3165.56665 117.069771 10767.769531 119.085663 50570.898438 120.089027 2382.890381 121.065132 14921.15918 121.092255 2380.946289 121.101173 73425.71875 122.06855 2186.442383 122.104752 3965.524414 123.080399 36168.328125 123.116829 21573.939453 125.096413 9243.990234 129.070602 3420.97876 130.049942 2720.83374 131.034012 58355.207031 131.085678 40022.078125 132.036789 2219.446289 132.089279 3068.974609 133.101212 102401.835938 134.104813 16533.875 135.08049 102978.585938 135.116776 67394.53125 136.083801 18543.925781 136.120285 11275.047852 137.096069 21329.453125 137.132477 11490.199219 138.091019 2008.903442 138.135559 2434.709473 139.113022 1910.154907 141.01825 71561.421875 142.021774 12759.080078 143.085693 25948.476562 145.101334 75522.351562 146.104828 10293.295898 147.080566 52287.695312 147.116898 111571.289062 148.08432 12671.269531 148.120377 20950.257812 149.023682 4211.833496 149.096146 51913.277344 149.132721 67628.929688 150.099716 9062.388672 150.135452 18373.669922 151.111816 16759.527344 152.763123 1825.576416 155.085678 11802.792969 156.066055 4489.660156 157.101395 44214.578125 158.081406 65022.898438 158.104248 3577.609375 159.029175 50670.785156 159.080124 2940.965576 159.116989 96863.71875 160.032349 7646.246582 160.120331 13584.240234 161.096252 225172.5 161.132584 103427.445312 162.099625 59609.71875 162.136124 20287.810547 163.112015 77601.78125 163.1483 12634.820312 164.115677 18628.013672 169.101685 20640.117188 169.121826 3344.588135 170.106201 2265.679199 171.116776 47773.113281 172.096634 3273.495605 172.120407 8573.507812 173.096069 9729.203125 173.132812 47143.964844 174.135147 2568.301514 175.111923 124090.703125 175.148026 35132.78125 176.115265 27518.917969 176.151031 3453.133301 177.127853 40339.261719 178.131577 5749.82373 181.101395 2884.937988 183.116928 32149.765625 185.096466 6949.898438 185.117142 2853.921143 185.132553 45269.507812 186.135956 4112.40918 187.112274 15478.017578 187.148209 42478.601562 188.151871 10489.296875 189.127487 215932.421875 189.163879 11175.430664 190.130768 62196.859375 191.144562 12934.538086 191.179016 3395.148438 195.117264 4275.981934 197.132523 42971.839844 198.113022 4179.913574 198.136963 3870.390137 199.111481 2326.065918 199.148224 86997.640625 200.152145 13292.666992 201.128235 15532.719727 201.163254 15428.283203 202.131424 2657.570801 203.143524 29166.609375 204.147095 7681.140137 205.159515 4195.738281 209.132614 145229.859375 210.114349 2865.419434 210.136261 11934.019531 211.114075 3909.66626 211.14827 68446.140625 212.152557 6312.230957 213.128067 11616.851562 213.163925 56015.4375 214.167267 4078.008057 215.143112 25216.796875 215.179199 9634.897461 216.146027 3827.960205 217.1586 8869.787109 219.173447 2325.35791 223.148575 27113.136719 224.128662 3634.936035 225.130157 2663.268066 225.164902 23859.007812 226.166931 2995.319092 227.108154 2686.238281 227.143326 108413.109375 227.178802 37762.027344 228.145905 10400.160156 228.182632 3154.550049 229.158875 39087.632812 229.194229 13610.344727 230.162415 9247.933594 230.198151 4567.560059 231.174545 8833.362305 235.14769 4357.14209 237.1642 17813.591797 237.185211 10080.857422 239.179337 16852.035156 241.159378 14375.554688 241.195221 13573.967773 243.173767 10814.216797 243.210175 14936.829102 244.215088 3394.877686 249.164612 9664.173828 250.143723 3222.047119 251.179901 3818.027588 252.159439 3669.510498 253.15831 2698.014648 253.195129 85649.648438 254.19841 49301.707031 255.1017 7997.972168 255.138672 3006.470703 255.17662 13957.217773 255.197693 5176.742676 255.210312 9521.384766 257.189331 2282.756592 263.179596 13248.552734 264.159454 11950.472656 265.193726 3011.388672 266.174835 4601.243652 269.189819 3255.89917 270.193756 2832.188721 271.205475 812045.1875 272.208832 446914.0 273.212219 27471.900391 277.194427 8168.129395 278.174927 8724.422852 279.21167 2867.15918 280.190765 2151.240967 281.188629 3769.248535 281.225555 2874.456787 289.215912 570431.5625 290.219238 348439.40625 291.157104 4315.318359 291.223145 22084.716797 292.190887 2195.885254 293.226624 12350.021484 295.206055 9552.772461 295.24176 13879.978516 300.063416 1921.911011 302.174316 3392.176025 304.190094 16096.901367 306.205353 1954.523193 309.219788 9158.419922 309.257507 8394.775391 316.19223 2139.331055 318.207123 3949.941162 319.241852 175543.328125 320.244476 19153.416016 337.252594 283075.125 338.255524 30033.648438 341.966705 2327.140137 355.26355 25514.722656 356.268646 2806.512207 394.272308 3531.206299 404.279907 1973.67749 406.362854 2028.961426 412.284973 283643.1875 413.288147 34506.164062 430.294556 61742.089844 431.298615 8272.041016 447.242065 2131.672119 447.346802 41423.261719 448.245697 3721.423584 448.299377 4012.498291 448.351929 8730.767578 465.248535 186382.640625 466.251862 178368.8125 467.254913 21243.787109 END IONS BEGIN IONS TITLE=CCMSLIB00013579361 PEPMASS=476.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 67.0458; sirius atomic difference: 1C, 9H, 1N, 1S; buddy atomic difference: 4C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579361 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579361 SCANS=340 79.054932 29374.736328 81.034393 4139.898438 81.070587 63738.0625 83.049889 9255.490234 83.08625 16079.598633 84.045135 3602.179443 85.028824 3768.101318 85.065628 10013.666992 86.055573 5624.738281 86.060745 93263.710938 86.097054 8235.541992 86.731659 2849.036377 87.044746 56678.710938 88.112587 3151.587891 89.060333 26496.800781 90.055595 4992.981934 91.05481 27348.214844 93.070526 46139.859375 93.45475 2856.059814 95.049713 19475.302734 95.086197 59994.738281 96.089226 3872.797119 97.029106 3847.618896 97.065506 12690.922852 97.101974 12353.573242 99.044693 15959.848633 99.080917 19845.115234 101.060196 7920.999023 102.055473 5842.561035 103.054901 4008.594482 104.071167 216780.515625 105.070541 34127.0 107.04982 13412.254883 107.086143 47660.667969 109.065575 12650.219727 109.101494 50200.246094 111.044266 4773.776855 111.081184 10107.205078 113.060852 5056.008301 116.071281 11689.777344 117.070435 12233.545898 119.049721 3912.553467 119.085953 43412.152344 120.081528 7201.155273 121.065163 11307.050781 121.10157 69315.984375 121.109749 4732.572266 122.105904 3026.320068 123.080986 16345.498047 123.117676 18244.148438 124.076096 7567.776855 125.060326 9939.069336 125.096512 16604.935547 129.054535 3210.254639 129.07045 4112.958984 131.085831 27476.121094 133.065292 10251.30957 133.086304 14894.77832 133.10141 48535.222656 135.080887 14471.362305 135.11702 49345.351562 136.075928 9940.785156 137.060394 5730.786621 137.096817 11533.946289 137.132919 4393.407715 139.075882 6775.805176 139.111786 17429.0625 141.878021 3448.625 143.070862 3571.723633 143.086304 9702.19043 143.107819 3348.808105 145.10144 182128.875 147.044006 3724.939453 147.080811 6299.377441 147.116989 56709.742188 148.075485 3621.986084 149.060608 5470.439941 149.096451 28658.619141 149.132797 70271.976562 149.143967 5010.322754 150.078049 18402.255859 150.100052 6720.29834 151.075775 3593.473877 151.111923 34294.144531 153.091537 7978.90332 155.10733 7835.648926 157.065979 6827.919922 157.089188 4222.898926 157.101242 20430.867188 159.081146 7977.748047 159.117233 42562.113281 161.0961 21493.285156 161.132706 41647.726562 162.0215 4017.411377 162.136078 3422.233154 163.112091 46464.203125 163.148773 13308.618164 165.054657 4697.244629 165.091385 7421.938477 165.128067 11712.706055 166.12291 6818.572266 167.070816 3720.205566 167.085434 3243.101562 167.107452 7630.39502 169.101807 7579.316406 170.11673 3617.71875 171.08075 3477.799561 171.116608 16503.96875 173.097229 13402.807617 173.118271 7990.692383 173.133301 22292.509766 175.11264 13061.604492 175.148651 17562.570312 176.075439 6262.436035 177.055649 7862.001953 177.091904 6115.018066 177.113281 4268.693359 177.127762 8992.420898 179.048309 5049.126465 179.10701 34709.257812 181.123032 14254.170898 182.08139 6705.249023 183.11731 8194.103516 185.097046 4641.833496 185.118378 6014.440918 185.133362 22518.603516 186.113403 13319.874023 187.111786 8147.467285 187.148422 20627.634766 189.111679 4145.441895 189.12796 9617.238281 189.164001 8547.667969 191.106674 19630.962891 191.143494 5179.312988 193.123764 17191.925781 195.118652 5221.232422 195.137741 7920.918945 197.117722 11891.882812 197.133453 8293.140625 199.1138 3961.925537 199.148743 51480.691406 201.128494 7186.440918 201.164337 39870.136719 203.144516 5002.440918 203.180405 4658.472656 205.123169 6017.61084 207.137695 7856.12207 209.099228 3312.941895 209.117172 14918.236328 209.13443 18981.726562 211.130997 4104.454102 211.1492 14009.831055 213.128845 7492.96875 213.164368 38934.523438 215.144928 6079.925781 215.179825 38258.441406 217.121933 6195.831543 217.158722 5840.208984 219.138336 3951.778564 221.154053 7612.155273 223.149979 5097.620117 225.164612 8376.53125 227.125748 53799.722656 227.14505 14824.927734 227.179321 24151.380859 229.159821 10274.09082 230.15535 13384.762695 231.138947 6645.526367 231.174515 4103.654297 233.153595 7319.856445 237.146896 4409.771973 237.166855 4065.509766 239.181778 8455.970703 241.15979 10481.678711 241.195175 27428.355469 242.165588 3746.362549 243.1754 10328.544922 245.138901 25291.324219 245.156738 15539.148438 247.170166 8915.225586 252.185043 4755.483887 253.195755 5787.717773 255.175552 12916.306641 258.186096 12217.858398 259.136963 7323.401855 259.170288 14261.828125 259.206177 4908.336914 261.185974 5339.637207 267.212646 5959.378906 269.191437 5265.833496 272.166138 7004.00293 273.132538 27495.099609 273.18573 4584.608398 275.200531 5833.764648 276.161041 5133.642578 277.218018 17643.232422 279.208344 4646.727539 279.23642 3650.348633 281.22702 5351.71875 287.165314 17254.203125 291.191437 5355.350098 293.228943 4308.401855 295.169586 3397.671875 295.206909 3680.124756 295.242126 8220.921875 297.221802 4367.284668 299.203125 8115.629395 300.16391 5590.756348 301.217987 8146.754883 304.192078 11887.679688 304.227783 10975.579102 309.258057 340156.53125 312.198273 3554.804932 313.215607 4067.402344 317.18631 6552.921387 318.170532 3936.691162 319.242554 46805.777344 327.269287 12352.966797 330.207428 5662.693848 335.236328 4728.688965 337.253082 101876.28125 353.249573 8760.219727 355.263672 148575.0 363.133728 9925.289062 369.202179 4520.567383 369.242279 7232.651855 373.27533 46417.085938 377.23703 5251.901855 387.21698 11628.84082 394.277252 10211.226562 395.255493 6169.61377 405.224792 20452.742188 412.285889 24830.732422 422.312103 6658.825684 423.239777 10439.311523 423.287018 6875.353027 430.296631 19758.609375 440.317627 81259.875 441.24826 5846.668945 447.35083 5523.240723 458.267426 3607.638672 458.329254 91748.0625 476.337982 768057.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579362 PEPMASS=480.277 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9825; buddy atomic difference: 6C, -7H, 5N, -4O; spectral library match to CCMSLIB00005435576, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579362 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579362 SCANS=341 50.313633 983.941345 55.054955 2673.967529 55.432739 1059.791016 57.033913 29231.287109 57.070621 2161.569824 58.596867 1013.089294 59.049538 19234.820312 60.081425 1541.794312 61.949471 1035.556763 67.05513 6081.096191 69.070747 8790.686523 71.086464 5075.973145 75.027473 1195.210449 79.051109 1396.05835 79.055138 7261.022949 81.069992 25390.099609 83.085648 11599.119141 84.081551 1500.874512 85.064751 11343.463867 86.096481 10980.896484 87.039223 3210.909424 87.044029 55434.824219 90.055725 5442.15918 91.055069 6863.193359 93.070862 15174.335938 95.085449 31667.578125 97.065598 2875.02832 97.102226 7351.455566 99.080399 18928.535156 99.979836 1264.986694 104.106972 35094.957031 105.07106 13599.611328 107.04995 2418.343506 107.086723 26735.183594 108.012543 3092.942627 109.065887 2369.875 109.101326 22077.423828 111.081612 5679.686523 115.076561 6401.396973 117.070663 2352.892822 117.091805 1664.299561 119.085526 16681.351562 120.081734 1893.30957 121.065453 2571.57373 121.093475 2470.486572 121.102699 24168.308594 123.082169 7944.679688 123.117058 10753.482422 125.001137 2641.095703 125.097557 8602.655273 126.013412 8697.938477 126.022041 161198.75 128.019211 2164.055908 129.070892 2273.633789 131.050552 1251.351318 131.085709 11106.979492 133.066528 1806.628784 133.102905 21956.736328 135.082001 2602.651611 135.116989 20455.271484 136.122406 2015.107788 137.061264 2495.579346 137.098145 7018.177734 137.134232 2333.969482 139.11322 2707.676025 143.087418 4926.438477 145.101486 16706.335938 147.116852 22850.865234 149.085037 6591.965332 149.096161 121288.851562 149.134476 13951.426758 150.101471 6208.778809 151.077057 2486.202148 151.113617 5561.522461 151.149399 1387.703735 155.085876 1551.925049 157.101837 13956.516602 157.124329 17696.886719 159.116867 24939.613281 160.121231 2106.801758 161.098114 2039.682617 161.132385 19328.181641 163.111511 9755.727539 163.148621 8879.72168 165.091232 10892.655273 166.097839 1879.448364 167.073761 1154.081665 169.102982 2616.589111 171.116638 13518.808594 172.122955 1561.758789 173.098083 2403.006836 173.135117 9986.254883 175.11441 6847.589844 175.150711 15495.239258 177.130173 10154.399414 177.165741 2125.598877 179.145035 1675.201172 181.103073 2152.636719 183.119568 8714.470703 184.058151 5299.047363 184.073441 95179.632812 185.07962 1858.83728 185.097809 2424.886963 185.132538 10470.796875 187.111832 1854.463623 187.151031 8189.091797 189.114014 3929.217529 189.130402 7096.644531 189.166504 6572.748535 191.146179 5856.878418 194.08316 1814.729126 195.118912 1645.111938 197.134827 6309.574707 199.148865 21673.806641 201.128754 1347.628418 201.163803 18467.650391 203.14592 6271.956543 203.180756 1467.502197 205.124573 2082.501953 208.063797 34918.042969 209.132599 31988.929688 210.139496 5134.637695 211.151672 12066.50293 213.164261 18681.068359 214.169891 4998.079102 215.146774 4769.417969 215.180038 16239.230469 217.161194 2966.675293 221.665756 1379.702881 223.149719 3413.863281 225.163696 11109.027344 227.109665 1991.088623 227.14328 25734.169922 227.18306 10755.93457 228.148529 3562.887451 228.186157 2457.664307 229.161713 7637.048828 237.16658 2643.434326 239.182175 2988.506348 241.161087 3047.503662 241.194946 9518.797852 242.200989 1953.445557 243.177856 6215.793945 243.212128 2040.967529 248.098129 1749.247681 251.181503 2045.546875 253.198273 5796.183105 255.176468 2212.194092 257.192413 1840.491577 259.170624 1401.373169 262.114655 2424.236084 263.183197 2108.953613 269.194397 6395.130859 275.207153 1642.640503 277.221344 1898.222412 288.130463 2694.579102 289.152435 1714.741577 293.227509 1664.781372 295.209259 3095.10791 295.243347 2404.4375 299.141113 4641.259766 301.216705 1922.36377 302.145782 5111.474609 314.142731 1779.711304 315.198822 1502.064087 319.24173 27697.007812 320.25116 7747.501953 321.262604 8202.492188 337.252014 61329.042969 338.255188 18042.394531 339.268494 14911.496094 354.179108 2190.239746 355.229004 1596.107422 355.269836 8197.541016 373.276245 1820.755493 382.208588 2765.249512 383.298431 2084.668457 427.363037 2965.505371 447.349152 11370.905273 448.354767 2387.821533 457.971924 1482.230957 462.266357 59518.269531 463.280548 19732.003906 464.282135 44128.539062 480.289368 8095.18457 481.283844 2174.399902 481.346832 1650.561523 482.234772 1852.459351 482.295532 1719.624146 END IONS BEGIN IONS TITLE=CCMSLIB00013579363 PEPMASS=480.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 87.0388; sirius atomic difference: 3C, 5H, 1N, 2O; buddy atomic difference: 4C, 1H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579363 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579363 SCANS=342 55.018402 1768.277954 55.054737 16971.208984 55.65424 1183.241943 57.070251 3434.513672 58.200485 1455.077637 60.044617 1815.221191 60.081154 7925.989258 61.769905 1237.974609 63.21769 1276.897705 67.054489 22059.162109 68.057648 2034.515015 69.033737 2378.0 69.070152 12760.233398 70.065269 17482.369141 71.049599 1478.613403 71.085617 5989.95752 72.044357 1552.542969 72.080872 7725.459961 72.307442 1352.474609 73.028542 1950.979004 74.060234 2434.33252 74.096603 7478.117188 75.026604 3606.88501 76.039413 1657.981445 79.05452 12050.87207 79.058273 1594.13623 79.064308 1314.932861 81.069939 65059.988281 82.073318 2004.383057 83.049294 10115.983398 83.085297 13452.492188 84.044205 2100.34668 84.080811 8958.808594 84.08831 1486.603271 85.028389 21939.689453 85.064804 57474.425781 85.069641 3014.797119 86.068047 2182.378906 86.096428 28548.662109 86.286789 1323.716187 88.039337 1745.395508 90.054893 545402.875 90.229843 1399.455444 91.053429 12024.685547 91.058937 11352.598633 93.069839 46340.550781 94.073151 2798.4021 95.049301 6541.388184 95.085419 67401.851562 95.462357 1676.360352 96.088875 3916.466553 97.064583 12361.52832 97.101013 12021.962891 99.044197 1581.885864 99.080231 12950.999023 102.054771 1721.038208 104.10688 3376.266357 105.069901 46364.105469 106.04982 3001.133789 106.073166 2940.880615 107.049179 3670.813965 107.085495 76976.101562 107.092697 2662.306396 108.011368 22535.089844 108.088501 3462.171387 109.064751 9324.161133 109.101166 49344.644531 110.071365 3455.958008 110.1045 2389.883545 111.043861 1803.20752 111.080376 15874.433594 113.059891 1746.549561 113.095818 1667.12915 116.070839 3378.833496 117.069733 11667.523438 118.085892 1690.783447 119.085564 59710.632812 119.093575 2970.695312 120.080811 11104.128906 120.878815 1383.169189 121.064934 8970.908203 121.101265 67663.117188 122.070992 1729.353638 122.104927 3598.026367 123.080414 46768.589844 123.116791 21093.429688 124.07579 2380.490967 124.084335 1984.099976 125.059387 2204.794922 125.096443 20431.347656 126.022034 786910.5625 126.091446 8532.663086 127.026588 12972.550781 128.017838 22674.626953 128.071075 2179.688721 129.069946 3485.816162 130.087006 2011.39917 131.085693 34186.191406 132.089325 3033.459717 132.102249 3315.561035 133.101242 64266.652344 134.10527 3932.728516 135.06842 1832.710571 135.080597 7648.683105 135.116989 52201.695312 135.126511 2942.688477 136.075928 6321.225098 136.120422 6286.037598 137.059769 10818.945312 137.096268 18082.205078 137.132233 2838.601074 139.112 5971.474121 141.070053 1626.577759 143.085526 22309.650391 145.10112 67502.835938 146.104538 6408.894043 147.080399 7768.352539 147.116882 82474.835938 148.003952 2488.130859 148.075531 2090.644531 148.12027 9701.615234 149.096268 22557.076172 149.132584 33261.988281 150.054535 1730.234741 150.136002 2847.107422 151.075562 2754.725586 151.111755 19738.839844 152.070877 3661.871826 152.115967 2542.97583 153.091217 1924.438843 155.085709 9747.855469 156.091019 1764.301147 157.101318 38709.84375 158.104279 6235.393555 159.080597 3754.002197 159.116776 124907.929688 160.120499 16252.62793 161.095871 13011.943359 161.132385 97877.390625 162.136108 11739.125 163.111618 35694.117188 163.14827 12189.584961 165.091141 24772.890625 165.127533 10346.121094 166.085617 3812.427002 166.131058 1658.505005 167.105591 1888.11499 169.101105 19844.177734 170.080627 2209.950439 171.116562 48122.367188 172.096863 46468.035156 172.119965 5864.92627 173.096558 11296.834961 173.132462 53647.953125 174.136047 7973.916992 175.111649 31308.205078 175.148254 41089.117188 176.11586 2135.907227 176.151855 3808.528564 176.173889 1430.456787 177.09053 6033.805664 177.104416 2924.9021 177.127335 37716.96875 177.163452 1819.24939 178.132294 2154.075928 179.106491 1916.183716 180.101715 3408.510254 181.101181 3607.296387 183.116837 26307.201172 184.073318 3799.478027 184.119781 2680.137207 185.096802 7565.560547 185.132446 54181.203125 186.136368 8484.225586 187.111877 10700.772461 187.148315 30606.667969 188.151657 3429.350342 189.127136 30155.724609 189.163605 11522.829102 190.085739 2285.23584 191.071991 2212.621338 191.106689 2072.652588 191.143402 17565.277344 193.122681 2005.048828 195.11644 14009.555664 197.132767 28683.238281 199.111374 3153.833008 199.148438 83583.789062 199.166992 3351.664795 200.151611 12388.296875 201.126694 11443.050781 201.164093 30080.537109 202.166504 1898.174927 203.10672 3406.420166 203.143295 25274.958984 203.179825 3715.980469 204.146317 2690.806641 205.121933 3530.560059 205.159317 3468.221924 207.117889 3390.482666 208.063828 56523.339844 209.065842 3480.942627 209.132584 71039.789062 210.135788 12908.712891 211.148361 46457.269531 212.130432 2386.421143 212.152939 8734.152344 213.127045 11188.547852 213.163864 64501.464844 214.130295 2170.265381 214.167709 15165.682617 215.143311 14466.855469 215.178696 22717.201172 216.183136 2145.391357 217.15889 20935.460938 217.195267 1997.214844 219.17363 2901.976807 221.132187 3304.338135 222.078125 6432.325195 223.148285 34217.65625 224.151962 8230.238281 225.164032 29228.552734 226.167084 7393.280273 227.143478 53621.136719 227.178757 43381.582031 228.146133 10120.418945 228.183411 7725.42334 229.158081 22769.275391 229.193573 5405.013672 230.161987 2609.941162 231.138763 2293.087646 231.174393 15431.022461 233.188675 2564.628662 234.079422 1958.741089 235.147598 8052.323242 236.094818 2345.717041 237.163498 23533.470703 238.167633 7131.499023 239.142899 2637.407715 239.179413 17086.0 240.183411 3886.597412 241.158722 25462.025391 241.194656 19981.966797 242.161148 3816.758789 242.198898 3179.299072 243.174561 20410.224609 243.197479 2262.856934 243.207077 1740.508179 245.189453 11200.473633 249.166946 10884.694336 251.179565 11069.537109 252.159348 7917.89502 252.184326 5829.10791 253.158722 7215.186523 253.194046 12007.361328 254.201172 2374.483887 255.173645 17043.480469 255.209579 14687.333984 256.177063 2249.603027 256.21286 2145.919189 257.190308 9997.568359 262.110199 2940.232178 263.179932 13710.760742 264.159393 10224.256836 264.184784 2220.539795 265.194031 3225.328125 266.174683 6328.761719 267.173584 9328.53125 267.208923 2335.333984 269.188721 12210.311523 270.194305 2102.650391 271.204987 8350.662109 276.124176 3157.524414 277.194366 10002.334961 278.173492 9871.766602 279.210358 7811.263184 280.213074 2570.597412 281.189117 14835.451172 281.21991 2000.088745 283.203247 2218.976318 287.199921 6536.100586 288.125214 2690.850342 289.189697 6190.856445 291.211029 3386.141602 293.22525 8549.060547 295.204865 11610.59668 295.241455 12897.969727 296.20871 2354.261719 296.244507 2350.482422 297.220215 2494.482666 299.137512 7432.132812 300.12674 3306.610352 301.177765 2437.181152 302.140656 2660.052734 307.240753 1983.93811 309.220734 6783.492188 309.256378 22254.314453 310.258667 7481.594727 314.139648 2041.723877 316.157593 1974.945068 319.241333 121811.84375 320.245148 34475.371094 321.253052 3806.632812 325.251099 6302.958496 327.267975 3117.199219 330.157562 7683.657715 331.162384 6191.964355 331.199951 3240.3125 335.236725 2398.608643 337.251923 264720.375 338.25531 75750.867188 339.264709 13791.22168 346.238037 2231.510986 349.212219 33716.988281 350.214355 2656.677002 353.246094 2447.15625 354.175507 2475.531738 355.262909 118806.484375 356.26651 35445.167969 357.26889 3026.085205 358.152618 26560.154297 359.160004 47042.59375 366.174866 2013.109131 368.187592 2961.307373 373.272003 2105.572021 383.294067 1846.658813 398.303253 3242.253418 403.207794 1910.96582 409.27478 2202.232666 414.300751 3751.272705 426.300659 105875.59375 427.303925 41305.175781 428.306091 3178.743652 444.310791 90124.375 445.315521 32003.976562 446.314514 2802.483887 447.347229 30900.59375 448.348022 6698.501465 454.232391 2212.662109 462.266571 70514.34375 462.320953 4862.744141 463.27301 24614.490234 464.281616 22954.994141 480.278778 86530.132812 481.285187 34709.609375 482.227692 7492.640625 482.28656 2947.92627 END IONS BEGIN IONS TITLE=CCMSLIB00013579364 PEPMASS=482.295 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 88.9894; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005465593, 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579364 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579364 SCANS=343 55.054699 9872.175781 59.049541 3548.676514 60.659454 1392.115723 63.737934 1243.766846 67.054482 17021.558594 69.070183 9949.886719 71.08564 1902.523682 72.528709 1284.533936 74.060242 1823.751709 74.096542 1556.645752 75.026451 347928.0625 76.025948 1865.923706 76.029762 9247.112305 76.039459 2417.664551 77.022064 10902.993164 79.050476 1265.464355 79.054192 12277.87793 81.069916 51387.203125 82.073387 5890.334473 83.049141 2712.893555 83.085609 9176.227539 83.849998 1247.386108 85.064774 25042.550781 90.037148 1552.144531 91.053978 13932.753906 92.052757 90803.101562 93.069794 33406.089844 94.048271 1828.368042 94.073196 2565.022461 95.085426 57756.183594 96.088509 2699.107666 96.882988 1316.343262 97.064613 5712.944824 97.101265 6350.244629 98.060059 2128.037842 104.106773 2307.823242 105.069847 32362.753906 106.073151 2369.308105 107.085457 60508.839844 108.01104 10139.521484 108.088844 2750.633057 109.064697 6517.67334 109.101143 33285.558594 110.104507 2162.374268 111.080582 7290.019043 113.060364 1528.247559 113.096092 5936.97168 117.069633 2513.648438 119.085548 38636.453125 120.088882 3081.181152 121.092735 2545.596436 121.101181 58873.183594 122.104431 7814.727051 123.080276 8986.425781 123.116753 15272.640625 125.09623 9905.250977 126.021973 314175.625 127.025024 7650.396973 128.017807 11914.100586 129.069931 2118.111328 129.847107 1437.416504 131.085434 20464.416016 133.101273 54619.316406 134.104492 8289.483398 135.080475 6023.163086 135.116821 63342.246094 135.305634 1678.0177 136.120316 9907.045898 137.059998 7743.023438 137.09613 8334.758789 137.132751 1978.018677 139.075989 1565.406128 139.111603 1630.863647 141.092178 1373.072388 143.085739 10935.229492 145.101044 40254.648438 146.105133 2618.057617 147.079758 2573.421387 147.11676 66178.992188 148.120438 10119.291992 149.096161 13738.305664 149.132477 62418.53125 150.136093 11148.007812 151.11174 11305.139648 155.085602 3118.001221 157.101074 14356.24707 159.116684 49776.464844 160.119797 10152.881836 161.095856 6637.565918 161.132294 95863.40625 162.112411 1669.495239 162.135849 12064.699219 163.111603 30012.912109 163.148132 26751.994141 164.115692 2452.050293 165.126938 5874.675293 167.106415 1795.946655 169.101074 8715.209961 171.116928 14300.25293 172.078766 6968.592285 172.121552 1931.71521 173.096085 2644.11377 173.132645 29889.158203 174.094803 19844.703125 174.136017 5059.317383 175.098282 2713.829346 175.111771 15666.923828 175.148224 66753.585938 176.115173 2896.616455 176.151169 11147.210938 177.12735 37527.5625 177.164001 3177.690918 178.130981 2811.29834 178.164413 1669.773926 180.031738 2606.429688 181.100937 1606.639893 183.116776 10791.710938 184.073883 2011.577881 185.132446 29766.292969 186.135849 2501.427002 187.11174 5818.328125 187.148376 24042.560547 188.150116 2181.064697 189.127457 23154.701172 189.163971 32640.994141 190.166641 5944.900391 191.143021 13494.69043 192.14537 1842.170044 193.679153 1657.318237 195.117004 2212.407227 197.080597 2442.581787 197.13266 12513.217773 198.138092 1580.394287 199.110291 1622.942871 199.148224 29873.40625 200.151611 6097.116211 201.128433 2769.519287 201.163925 107276.921875 202.167297 17270.669922 203.142853 11891.303711 203.180176 15290.337891 204.181763 2520.025146 205.158798 2302.04248 206.048203 2636.707275 208.063736 85984.671875 208.083847 2988.245361 209.066437 8425.90625 209.13269 16401.5625 210.06073 2252.877197 210.135635 2459.220215 211.148224 31529.998047 212.152039 5109.149414 213.126678 1632.661743 213.163849 25828.056641 214.128555 1848.172363 214.167694 5561.108887 215.143997 5951.617676 215.179153 79633.132812 216.182144 12669.606445 217.158356 8632.993164 217.194717 6133.376953 219.13591 1850.969482 222.079132 7455.401367 223.148392 5295.098145 224.151703 1579.488647 225.164368 16963.789062 226.167236 1997.332642 227.142807 8854.225586 227.179276 18344.650391 228.182648 2497.05835 229.159119 22410.533203 229.194504 17877.632812 230.160797 5381.980469 230.197983 2018.883667 231.173782 7841.572754 234.078674 6088.980957 235.146866 1611.185059 236.094116 1993.570801 237.162918 5998.249023 238.168228 1942.901123 239.17926 19019.417969 240.183334 3461.521973 241.15921 5763.677734 241.194443 10942.43457 243.173828 10972.444336 243.210388 13449.242188 244.212555 5836.369629 245.189178 1786.556396 246.522461 1642.128296 248.09433 3328.452637 249.103714 1510.121094 249.162384 1945.936035 250.111694 1945.539307 251.179138 3174.843262 252.183533 1621.114502 253.19574 12354.974609 254.15744 2384.295898 254.202103 2893.781982 255.174591 3032.343506 255.209625 6160.151367 257.189117 14889.75 258.192627 2794.804688 262.110199 7795.193848 263.179504 2082.52002 265.194336 3496.344482 266.156311 1902.670654 267.209686 3163.144775 268.174561 2776.415283 269.189575 2626.395508 270.192657 1939.329224 271.203186 2898.597656 274.109497 8004.621582 276.125549 3140.812256 277.193695 2789.077637 279.210144 3047.54126 280.171265 3185.743408 281.187164 1688.042969 283.203522 2880.745361 288.125336 21920.564453 289.127899 3031.142578 290.210022 2599.952393 293.225189 2756.491211 295.240448 9814.516602 297.222504 1622.183105 297.25531 8143.703125 300.125214 10589.725586 302.140411 16895.583984 303.141205 1799.265869 307.236847 1749.512085 309.255951 2137.818359 311.272217 2458.42334 314.142426 11261.479492 316.156647 9071.576172 316.19043 1883.177979 317.159241 1970.98584 317.210449 2263.999023 319.241333 23768.941406 320.243134 10512.265625 321.256866 47590.792969 322.26004 13341.448242 325.252167 1908.489258 328.155334 7212.312988 330.17215 2453.140869 334.201447 5998.337891 337.2146 2542.940674 337.251312 38108.355469 338.254822 16561.261719 339.267731 88091.90625 340.270447 24836.119141 342.172546 2489.621582 347.272034 2664.481689 351.225891 3134.963379 354.173187 11299.21582 355.259521 5131.90625 356.186859 6915.123047 356.262634 1838.141968 365.2836 11767.761719 366.288544 2143.439209 368.189148 2130.185059 380.292694 6016.114746 382.204376 12684.732422 383.293427 8339.262695 384.293396 1726.785034 387.253967 1699.241699 393.277191 2532.700928 398.303284 7754.833008 399.305511 1823.02478 411.288269 7646.117676 413.305206 9914.946289 416.306 2918.06665 428.298065 44295.667969 429.300323 23097.099609 430.30188 3479.685303 434.327515 5568.887207 446.309296 44509.75 447.297882 14009.698242 463.266815 6067.126953 464.282227 203147.6875 465.285217 76949.9375 466.283234 14379.65625 483.256042 2146.671143 END IONS BEGIN IONS TITLE=CCMSLIB00013579365 PEPMASS=483.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 74.0498; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 3C, 2H, 6N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579365 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579365 SCANS=344 50.834026 1084.794067 65.594971 1098.445435 67.054543 1620.641235 68.077255 1112.63855 76.039536 28615.505859 79.054558 1674.987671 81.070084 10819.72168 83.085922 1676.028564 84.471008 1228.278442 85.064903 6712.118164 86.097031 1321.792725 91.930283 1664.23999 93.06987 5911.374512 95.085625 9878.432617 105.07016 4932.361816 107.085579 11223.700195 109.101273 7255.141602 110.558746 1739.765747 119.085777 7259.883789 121.101265 7101.475098 125.09597 1319.918701 126.021988 51400.480469 128.017715 11575.795898 131.085846 2163.269775 131.714966 1435.665527 133.101181 7226.070312 134.105911 1753.72937 135.117126 6245.363281 140.390366 1295.67688 145.101059 8129.220703 147.116898 11696.606445 148.12001 1970.990723 149.132675 8673.191406 157.101578 2525.181641 158.081345 6106.738281 159.117233 15268.644531 161.132843 20836.240234 163.111588 2438.001953 163.148895 1566.715088 171.116837 2403.495361 173.132614 7087.683594 175.112228 2760.783203 175.148087 9285.683594 176.152191 1789.79187 177.127579 6247.975098 183.116562 1998.471069 185.132584 7396.935059 187.148361 3184.156494 189.12767 2724.577881 189.16423 2133.590088 190.411713 1550.395386 191.142258 2804.295166 199.148315 8199.637695 201.163589 11415.651367 202.167816 2627.020996 208.064987 9337.365234 209.066513 1677.414429 209.133209 2924.96875 210.136826 1577.336426 211.148087 5992.811035 212.151703 1661.419922 213.164078 7169.422852 215.179459 7851.325195 225.164291 2390.972656 227.143051 6237.90918 227.17894 3274.678955 228.146011 2251.383545 229.158325 2491.510498 239.179764 2476.708496 241.359314 1467.781616 243.174026 2125.496094 288.127014 1839.800903 309.256805 1739.075684 319.241333 11771.075195 320.245422 3000.238037 321.25415 6379.437012 322.258606 2079.386719 337.252716 25250.570312 338.256561 6378.943359 339.266907 14513.244141 339.897156 1543.652344 340.271362 5568.212402 355.26355 10655.045898 373.274658 1470.52002 397.947968 1447.151611 406.414124 1389.219604 412.285278 23101.273438 430.295227 41165.050781 431.2995 5295.776367 447.347961 1820.628784 448.303436 4903.504883 464.280457 29051.53125 465.28476 20920.447266 END IONS BEGIN IONS TITLE=CCMSLIB00013579366 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9932; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465658, 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579366 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579366 SCANS=345 53.038445 11333.398438 55.054684 169515.921875 56.936619 16522.591797 57.070198 34817.535156 58.253345 12679.688477 65.347305 14019.80957 67.051323 16611.566406 67.05455 337784.28125 68.027878 12088.834961 68.057785 22430.791016 68.30706 12036.140625 69.033768 26854.480469 69.070045 123519.414062 70.065201 24326.726562 71.049271 20299.201172 74.096603 19982.150391 75.684494 13219.139648 79.050179 15226.474609 79.054199 169348.5 81.07 800525.375 82.073158 23837.599609 83.049103 24579.738281 83.085602 147997.34375 85.064857 801371.25 86.068268 35840.074219 86.096642 28286.486328 91.053993 171776.46875 91.120117 13253.094727 93.064049 28203.589844 93.069817 446427.75 94.073036 17094.375 95.049568 20739.050781 95.08551 876279.0625 95.494408 14110.040039 96.088791 59231.507812 97.064674 64437.46875 97.101158 93533.164062 98.520737 15130.085938 99.080299 36340.679688 105.069878 769403.9375 105.076988 25968.464844 106.073051 66517.1875 107.049049 32602.5 107.085564 831731.0625 108.011383 665539.5625 108.088814 63109.128906 109.064873 75481.570312 109.094101 24948.232422 109.101257 571391.4375 110.007027 19631.814453 110.104729 20868.003906 111.08046 94188.828125 117.070015 181377.46875 119.085663 578708.0 119.093758 30438.322266 120.088814 50545.695312 121.064819 35599.195312 121.101257 629369.125 122.104759 33229.890625 123.080528 296042.46875 123.116753 312702.4375 124.084312 15046.460938 124.120018 15509.460938 125.096283 230386.5625 126.022087 29102200.0 127.025017 538660.8125 128.017776 749113.8125 128.026306 83768.054688 129.070145 105569.820312 131.085846 557309.5 132.089294 33151.867188 133.101425 805445.6875 134.104889 75222.8125 135.080292 90268.078125 135.116882 568229.6875 136.120514 35708.796875 137.059616 24801.134766 137.095963 139137.953125 139.11203 27495.142578 141.070358 16935.978516 143.085663 343472.4375 144.032242 18818.0 145.101303 873705.5625 146.105011 101003.8125 147.080627 59043.667969 147.116928 1149248.625 148.120331 158559.90625 149.096344 142646.40625 149.132645 496375.71875 150.135681 78226.710938 151.111267 113483.5 153.092453 15638.792969 155.085541 178824.375 157.101242 597790.0625 158.104523 81269.609375 159.116821 2931079.75 160.120148 379895.46875 161.096756 110622.421875 161.132401 1516973.75 162.135773 244600.015625 163.111649 316122.40625 163.148499 145379.609375 164.038116 29735.257812 164.115311 30694.695312 165.127502 135524.578125 169.101105 256056.484375 171.116867 424773.4375 172.120132 71398.8125 173.096161 95947.273438 173.132538 981046.4375 174.136536 159918.703125 175.111969 480638.78125 175.148163 587638.75 175.593933 15015.311523 176.115677 30121.414062 176.152008 104135.007812 177.127518 483695.4375 177.163986 20651.769531 178.130951 64918.132812 179.107758 19689.261719 179.143921 29024.232422 180.032623 56886.09375 181.101166 103961.382812 183.116852 385173.125 184.121216 35197.832031 185.097412 130680.71875 185.132614 963902.3125 186.136322 150668.546875 187.111984 92599.007812 187.148315 409217.40625 188.152756 49736.390625 189.127335 296759.4375 189.164185 143000.421875 190.131317 25221.53125 191.143234 328000.4375 192.147736 30784.386719 194.048508 25234.539062 195.116638 139276.3125 196.122437 25069.216797 197.132904 358887.15625 198.136475 92455.171875 199.148361 1432519.25 200.151627 261584.203125 201.127899 64214.152344 201.164307 321978.71875 202.130127 18578.992188 202.167618 62729.46875 203.143097 170490.171875 203.179245 75372.5625 203.81694 15334.556641 204.146118 20472.25 205.158661 29172.529297 205.73848 15842.981445 206.048981 31218.902344 208.063904 1683370.25 209.067993 134265.734375 209.132629 1428207.0 210.059448 56751.628906 210.135803 233073.125 211.127731 16732.912109 211.148346 632080.125 212.151917 100112.140625 213.127701 112406.679688 213.163864 1127368.125 214.167404 208429.734375 215.143173 246159.203125 215.179245 340230.15625 216.14769 19915.779297 216.182785 54514.8125 217.158905 200201.921875 217.197021 20225.160156 218.163239 28006.792969 221.132538 26971.417969 222.079849 90543.492188 223.148163 475700.1875 224.151779 121884.734375 225.163727 413798.65625 226.167068 119308.710938 227.143173 1123607.625 227.178513 652658.5625 228.146194 240906.171875 228.181198 112635.304688 229.158905 321312.53125 229.193146 21289.248047 230.161697 68704.46875 231.173981 142649.984375 234.079544 110265.851562 235.148788 69374.296875 236.095581 26645.535156 237.163681 327807.4375 238.166748 34159.523438 239.179108 271277.40625 240.18306 34008.8125 241.158646 363624.59375 241.194656 433615.78125 242.162277 25934.673828 242.198349 90272.382812 243.173782 205262.734375 244.176346 17425.292969 245.15155 17327.945312 245.189941 81600.773438 248.095367 127563.445312 249.163055 174685.578125 250.167587 23107.814453 251.178848 147055.5625 252.18486 35817.101562 253.194351 169011.765625 254.200653 79465.726562 255.174255 208566.421875 255.209381 62270.375 256.177063 29249.292969 257.188995 69475.445312 259.169708 29456.091797 260.095154 70867.171875 262.110565 75963.945312 263.178589 219225.03125 264.18338 31037.9375 265.194336 76485.789062 266.199768 15951.648438 267.174347 65376.28125 267.209961 25723.320312 269.189941 103263.34375 270.196716 27334.353516 271.204041 35665.695312 274.110748 74794.789062 276.12619 28501.654297 277.194275 149396.78125 279.20993 76194.0 281.189636 155913.421875 281.222931 44709.347656 282.195496 15751.608398 283.204651 57009.378906 283.240936 28285.654297 286.11026 24529.037109 288.126648 162553.203125 290.139679 22063.439453 291.209747 33594.722656 293.225067 181583.8125 294.228821 35451.847656 295.204895 208356.921875 295.241333 302235.0 296.209015 66028.125 296.245667 93303.773438 297.219391 28692.816406 300.125916 195438.765625 302.141663 94073.539062 309.221039 74026.023438 309.256165 457868.78125 310.226562 21545.349609 310.258392 123857.5 314.141235 176895.921875 315.144165 20927.220703 316.157715 54562.449219 319.241516 2433775.0 320.244965 720012.4375 321.247498 16913.306641 325.25119 61551.515625 327.267456 60596.722656 328.157501 27951.132812 337.252106 4734059.5 338.255463 1285740.375 339.259979 123590.515625 340.156525 27950.832031 342.17218 29479.728516 352.158234 81360.789062 354.172607 68041.117188 355.263062 2180106.5 356.266296 618535.5 357.270752 32765.84375 366.172485 36643.828125 368.188507 29726.146484 373.274414 271768.15625 374.277405 95081.21875 382.204163 24071.808594 408.219879 25927.28125 444.25531 27528.607422 447.348206 236688.84375 448.351379 77899.445312 450.268127 106960.1875 451.269287 57685.898438 462.267487 3775750.75 463.270782 1378772.75 464.269287 303007.5 480.278381 3458856.75 481.281616 1204263.25 481.352264 29274.40625 482.2789 261485.953125 498.289886 233015.453125 499.295197 81817.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013579367 PEPMASS=447.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 38.0651; sirius atomic difference: 1C, 10H, -1O, 1S; buddy atomic difference: 1C, 10H, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579367 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579367 SCANS=346 51.691113 1257.546875 55.018227 2550.018555 55.052479 2568.177734 55.054779 44098.511719 55.388092 1636.462769 57.033821 9626.821289 57.070377 36101.398438 59.049458 1860.925049 59.844337 1319.199585 63.374416 1447.646118 63.778286 1350.605713 64.101936 1502.972412 65.475975 1450.082397 67.054619 76352.546875 67.602333 1447.375 68.057869 2102.950928 69.033615 4270.70459 69.070244 74017.367188 69.073997 2748.281982 70.073273 2411.021729 71.0495 15396.923828 71.082314 2068.51001 71.085815 30944.998047 73.064644 1449.463013 73.828087 1585.507446 75.04425 2254.690918 79.054382 33716.078125 80.057487 1763.459961 81.070061 134560.9375 82.073143 7638.36377 83.049149 11624.513672 83.081062 3030.230225 83.08567 59286.71875 84.044556 2713.136475 84.088837 2586.691162 85.028534 20204.425781 85.064896 24389.560547 85.101059 11792.806641 86.031738 3002.128662 87.044235 1955.457031 87.327644 1730.249146 91.05423 25921.974609 93.069946 89191.304688 94.072891 3249.263184 95.049118 13698.851562 95.085533 163016.015625 96.088692 10853.451172 97.064842 18494.544922 97.101196 40785.609375 98.104675 2724.043701 98.984123 16876.75 99.043793 11842.338867 99.080505 19546.642578 101.059654 11693.369141 105.069908 53461.902344 107.049072 6922.145508 107.085526 91595.742188 108.088921 2887.054932 108.71489 1600.726196 109.064957 15266.168945 109.093697 3585.120605 109.101204 110015.53125 110.104408 7810.463867 111.043694 6895.170898 111.080231 13971.171875 111.116974 14166.401367 113.059456 10073.578125 113.095963 4218.105469 115.075188 3435.9021 117.069901 18875.496094 119.085533 75811.210938 119.094086 2774.973633 120.081009 34786.035156 120.089134 7180.87207 121.064926 15547.876953 121.101227 100518.757812 122.026215 1884.22522 122.104546 3284.568115 123.080475 25068.970703 123.116821 40336.167969 123.792786 2231.359863 124.120438 2462.455811 125.059464 8773.226562 125.096146 35134.664062 125.132568 1811.452637 126.054741 3886.632812 127.015259 3448.209717 127.07563 7324.59082 127.111641 3324.267334 129.069809 10968.329102 131.085526 54914.035156 132.088791 2468.218262 133.064636 3468.771729 133.101105 78633.59375 134.104416 9576.735352 135.080368 32845.492188 135.116791 69685.023438 136.075485 6617.163574 136.120621 2726.318604 137.059753 3389.839355 137.096283 18458.503906 137.132507 20634.169922 139.075287 9484.918945 139.111893 9089.144531 141.069305 2367.438477 141.091003 6960.31543 143.070496 1880.92395 143.085556 18548.449219 143.106903 2690.667969 144.065475 6868.778809 145.101212 206435.0 146.104736 13913.625977 147.080261 18894.345703 147.116882 87203.6875 148.997467 3941.304443 149.096191 405305.28125 149.132462 120991.171875 150.099411 17856.962891 150.135742 8193.769531 151.07547 67898.515625 151.112015 20022.255859 151.148468 7744.32959 152.078812 7092.664062 153.091278 8952.936523 153.127609 6911.425293 155.010452 31004.623047 155.085251 9288.775391 155.107025 4005.829346 157.101242 32223.501953 158.104843 3079.768311 159.080734 8267.31543 159.116867 62373.5625 159.374863 1993.286499 161.096069 21962.148438 161.107849 1855.69458 161.132401 65762.007812 162.136002 8525.25 163.112289 18097.794922 163.148254 46976.871094 164.152634 2861.575684 165.054306 2537.583252 165.091125 45844.40625 165.127823 7452.651367 165.162689 2204.05542 166.086182 23193.255859 166.096359 9849.674805 167.070786 2147.48291 167.085129 2885.402832 167.107422 17965.46875 169.101395 20822.570312 169.122986 7317.204102 171.080688 2809.566162 171.116623 23857.927734 173.095978 16200.360352 173.132538 36761.652344 174.136627 2278.686279 175.076065 2816.244141 175.112045 17418.496094 175.148056 43915.25 176.116043 2009.845947 176.151672 3755.768555 177.091461 16194.512695 177.127731 11007.81543 177.164429 13451.879883 178.094391 2416.023926 179.107162 10049.580078 179.143829 3785.266113 180.101257 1996.272339 181.086838 1855.489624 181.100922 4087.745605 181.122742 9359.763672 182.081406 2759.473145 183.041901 25394.087891 183.116501 23579.697266 184.04422 1979.018677 184.119705 2290.360107 185.096436 10580.402344 185.132416 37879.011719 186.135132 3572.952881 187.112106 13132.863281 187.14801 34320.683594 188.152145 2997.717285 189.091171 3220.190186 189.127426 23817.185547 189.163818 29575.304688 191.106689 35369.308594 191.143341 10459.694336 191.179779 9067.374023 192.110779 2855.967773 193.12265 19231.597656 193.159042 4100.629883 194.125214 2122.265625 195.064041 2195.806396 195.117493 7225.741211 195.138412 10384.958008 197.081543 2569.581299 197.097778 1891.999268 197.133026 21409.806641 199.112183 3374.073486 199.148193 61808.070312 200.15123 1850.129639 201.090881 2270.116943 201.128052 12697.775391 201.163757 48310.589844 202.168839 2191.585693 203.107346 11258.226562 203.143768 16708.40625 203.17952 15631.099609 204.1474 1986.275146 205.122452 19826.734375 205.159317 10523.901367 205.195084 3093.087646 206.125916 2449.186035 206.162003 1947.713257 207.11937 3602.346191 207.138596 14157.507812 207.174484 2719.285156 207.211441 2623.95459 209.132858 13211.400391 209.154144 10945.453125 211.11203 3873.789062 211.148056 18059.566406 212.153336 2197.037598 213.09082 1940.827637 213.128677 2668.293457 213.163864 41033.621094 215.107803 2249.219971 215.144119 15016.108398 215.179413 44226.234375 216.182007 2228.365967 217.123077 3776.710938 217.159622 11879.454102 217.194611 14289.711914 219.138214 3764.449707 219.176254 2219.361572 219.210907 17006.740234 221.133408 6395.820801 221.154251 15256.275391 221.228012 2542.984863 223.148285 11354.166992 223.169708 11376.295898 225.128647 2563.633057 225.164276 12316.508789 225.184967 3476.249756 227.143921 30061.732422 227.179291 30530.214844 228.18486 2319.905029 229.123428 6119.630859 229.158783 19110.517578 229.195236 3941.880615 231.138702 4122.952637 231.175232 7715.203125 231.211441 2725.422607 233.153915 8749.826172 233.190002 2217.743164 233.226425 3034.804199 235.169037 13356.068359 237.164169 7255.477539 237.186111 7830.179688 239.14418 3630.250244 239.178253 12384.352539 241.159164 7375.994141 241.194855 19197.863281 242.200165 2134.579346 243.175125 10221.873047 243.210876 6626.883789 244.215042 2103.175293 245.153763 35662.640625 245.19101 10696.96582 245.22641 2678.170166 246.15744 2216.072754 246.230011 1819.244263 247.170303 15247.140625 247.205292 2102.472168 247.241226 1867.603271 249.185638 3840.012695 251.179855 3496.286621 251.20311 2882.451172 253.159393 2736.675537 253.195541 11453.018555 255.174835 16332.449219 255.211075 10618.007812 257.190582 10918.070312 259.1698 14401.560547 259.206024 3696.745117 259.241943 3774.849121 261.185181 7572.825195 261.222198 7789.756836 262.181366 1902.542236 263.178101 2870.937988 263.201843 10958.686523 265.21701 3749.092041 267.173981 2289.176758 267.210602 4047.507812 268.214783 1939.208496 269.190399 4172.853027 269.22583 2650.827393 271.170258 3703.305176 271.206573 8165.291016 273.186584 8486.683594 273.22226 7945.212402 275.201294 9213.469727 277.216553 11220.998047 279.211792 3736.673828 279.232666 17788.826172 281.190552 10541.836914 281.226898 7371.328125 283.207977 3505.885254 285.186371 2520.316406 285.220337 2998.767578 285.25589 2251.239014 287.201904 3612.873535 287.236298 3362.168945 289.214935 6421.946777 291.232971 3292.47998 293.225708 1902.721558 295.205963 12779.709961 295.242523 8070.562012 297.220642 4146.434082 299.201508 10784.553711 299.233368 5013.195312 301.216827 6489.49707 301.250946 2541.290039 303.232513 8616.285156 305.247528 6050.885254 309.256958 262551.21875 310.259735 25410.925781 311.273071 2656.148438 313.216949 10172.171875 313.253021 8397.898438 315.232849 13260.106445 317.212646 5635.145996 317.249023 8944.804688 319.241364 24702.271484 322.200623 6543.712402 323.237061 2420.437012 327.233063 7975.515137 327.269409 9824.620117 329.247314 2817.286377 331.26532 12444.921875 333.241364 4030.262451 333.279266 2926.210938 337.252533 84802.890625 337.290741 3671.408691 338.255585 12671.196289 341.248871 3980.339355 345.280853 4229.001953 349.240448 2280.582275 349.291046 2223.094238 351.306519 3078.626221 355.263428 186461.484375 356.265625 12423.523438 365.321899 7081.664062 369.317627 7873.88623 373.274323 3224.260742 375.303833 3151.090332 383.291504 5769.205566 383.333099 7171.670898 384.338867 1915.606812 387.326721 30387.583984 392.307159 2682.764893 393.3172 25311.0 395.295044 6600.540527 401.343353 17189.015625 410.316132 10478.882812 411.326477 84783.617188 412.331848 7617.267578 428.32724 8582.837891 429.341736 52956.917969 430.345123 12028.148438 446.336395 15524.741211 446.383911 9532.961914 447.263123 8468.527344 447.35083 125242.0625 448.34964 25400.365234 END IONS BEGIN IONS TITLE=CCMSLIB00013579368 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9932; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465658, 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579368 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579368 SCANS=347 53.038445 11333.398438 55.054684 169515.921875 56.936619 16522.591797 57.070198 34817.535156 58.253345 12679.688477 65.347305 14019.80957 67.051323 16611.566406 67.05455 337784.28125 68.027878 12088.834961 68.057785 22430.791016 68.30706 12036.140625 69.033768 26854.480469 69.070045 123519.414062 70.065201 24326.726562 71.049271 20299.201172 74.096603 19982.150391 75.684494 13219.139648 79.050179 15226.474609 79.054199 169348.5 81.07 800525.375 82.073158 23837.599609 83.049103 24579.738281 83.085602 147997.34375 85.064857 801371.25 86.068268 35840.074219 86.096642 28286.486328 91.053993 171776.46875 91.120117 13253.094727 93.064049 28203.589844 93.069817 446427.75 94.073036 17094.375 95.049568 20739.050781 95.08551 876279.0625 95.494408 14110.040039 96.088791 59231.507812 97.064674 64437.46875 97.101158 93533.164062 98.520737 15130.085938 99.080299 36340.679688 105.069878 769403.9375 105.076988 25968.464844 106.073051 66517.1875 107.049049 32602.5 107.085564 831731.0625 108.011383 665539.5625 108.088814 63109.128906 109.064873 75481.570312 109.094101 24948.232422 109.101257 571391.4375 110.007027 19631.814453 110.104729 20868.003906 111.08046 94188.828125 117.070015 181377.46875 119.085663 578708.0 119.093758 30438.322266 120.088814 50545.695312 121.064819 35599.195312 121.101257 629369.125 122.104759 33229.890625 123.080528 296042.46875 123.116753 312702.4375 124.084312 15046.460938 124.120018 15509.460938 125.096283 230386.5625 126.022087 29102200.0 127.025017 538660.8125 128.017776 749113.8125 128.026306 83768.054688 129.070145 105569.820312 131.085846 557309.5 132.089294 33151.867188 133.101425 805445.6875 134.104889 75222.8125 135.080292 90268.078125 135.116882 568229.6875 136.120514 35708.796875 137.059616 24801.134766 137.095963 139137.953125 139.11203 27495.142578 141.070358 16935.978516 143.085663 343472.4375 144.032242 18818.0 145.101303 873705.5625 146.105011 101003.8125 147.080627 59043.667969 147.116928 1149248.625 148.120331 158559.90625 149.096344 142646.40625 149.132645 496375.71875 150.135681 78226.710938 151.111267 113483.5 153.092453 15638.792969 155.085541 178824.375 157.101242 597790.0625 158.104523 81269.609375 159.116821 2931079.75 160.120148 379895.46875 161.096756 110622.421875 161.132401 1516973.75 162.135773 244600.015625 163.111649 316122.40625 163.148499 145379.609375 164.038116 29735.257812 164.115311 30694.695312 165.127502 135524.578125 169.101105 256056.484375 171.116867 424773.4375 172.120132 71398.8125 173.096161 95947.273438 173.132538 981046.4375 174.136536 159918.703125 175.111969 480638.78125 175.148163 587638.75 175.593933 15015.311523 176.115677 30121.414062 176.152008 104135.007812 177.127518 483695.4375 177.163986 20651.769531 178.130951 64918.132812 179.107758 19689.261719 179.143921 29024.232422 180.032623 56886.09375 181.101166 103961.382812 183.116852 385173.125 184.121216 35197.832031 185.097412 130680.71875 185.132614 963902.3125 186.136322 150668.546875 187.111984 92599.007812 187.148315 409217.40625 188.152756 49736.390625 189.127335 296759.4375 189.164185 143000.421875 190.131317 25221.53125 191.143234 328000.4375 192.147736 30784.386719 194.048508 25234.539062 195.116638 139276.3125 196.122437 25069.216797 197.132904 358887.15625 198.136475 92455.171875 199.148361 1432519.25 200.151627 261584.203125 201.127899 64214.152344 201.164307 321978.71875 202.130127 18578.992188 202.167618 62729.46875 203.143097 170490.171875 203.179245 75372.5625 203.81694 15334.556641 204.146118 20472.25 205.158661 29172.529297 205.73848 15842.981445 206.048981 31218.902344 208.063904 1683370.25 209.067993 134265.734375 209.132629 1428207.0 210.059448 56751.628906 210.135803 233073.125 211.127731 16732.912109 211.148346 632080.125 212.151917 100112.140625 213.127701 112406.679688 213.163864 1127368.125 214.167404 208429.734375 215.143173 246159.203125 215.179245 340230.15625 216.14769 19915.779297 216.182785 54514.8125 217.158905 200201.921875 217.197021 20225.160156 218.163239 28006.792969 221.132538 26971.417969 222.079849 90543.492188 223.148163 475700.1875 224.151779 121884.734375 225.163727 413798.65625 226.167068 119308.710938 227.143173 1123607.625 227.178513 652658.5625 228.146194 240906.171875 228.181198 112635.304688 229.158905 321312.53125 229.193146 21289.248047 230.161697 68704.46875 231.173981 142649.984375 234.079544 110265.851562 235.148788 69374.296875 236.095581 26645.535156 237.163681 327807.4375 238.166748 34159.523438 239.179108 271277.40625 240.18306 34008.8125 241.158646 363624.59375 241.194656 433615.78125 242.162277 25934.673828 242.198349 90272.382812 243.173782 205262.734375 244.176346 17425.292969 245.15155 17327.945312 245.189941 81600.773438 248.095367 127563.445312 249.163055 174685.578125 250.167587 23107.814453 251.178848 147055.5625 252.18486 35817.101562 253.194351 169011.765625 254.200653 79465.726562 255.174255 208566.421875 255.209381 62270.375 256.177063 29249.292969 257.188995 69475.445312 259.169708 29456.091797 260.095154 70867.171875 262.110565 75963.945312 263.178589 219225.03125 264.18338 31037.9375 265.194336 76485.789062 266.199768 15951.648438 267.174347 65376.28125 267.209961 25723.320312 269.189941 103263.34375 270.196716 27334.353516 271.204041 35665.695312 274.110748 74794.789062 276.12619 28501.654297 277.194275 149396.78125 279.20993 76194.0 281.189636 155913.421875 281.222931 44709.347656 282.195496 15751.608398 283.204651 57009.378906 283.240936 28285.654297 286.11026 24529.037109 288.126648 162553.203125 290.139679 22063.439453 291.209747 33594.722656 293.225067 181583.8125 294.228821 35451.847656 295.204895 208356.921875 295.241333 302235.0 296.209015 66028.125 296.245667 93303.773438 297.219391 28692.816406 300.125916 195438.765625 302.141663 94073.539062 309.221039 74026.023438 309.256165 457868.78125 310.226562 21545.349609 310.258392 123857.5 314.141235 176895.921875 315.144165 20927.220703 316.157715 54562.449219 319.241516 2433775.0 320.244965 720012.4375 321.247498 16913.306641 325.25119 61551.515625 327.267456 60596.722656 328.157501 27951.132812 337.252106 4734059.5 338.255463 1285740.375 339.259979 123590.515625 340.156525 27950.832031 342.17218 29479.728516 352.158234 81360.789062 354.172607 68041.117188 355.263062 2180106.5 356.266296 618535.5 357.270752 32765.84375 366.172485 36643.828125 368.188507 29726.146484 373.274414 271768.15625 374.277405 95081.21875 382.204163 24071.808594 408.219879 25927.28125 444.25531 27528.607422 447.348206 236688.84375 448.351379 77899.445312 450.268127 106960.1875 451.269287 57685.898438 462.267487 3775750.75 463.270782 1378772.75 464.269287 303007.5 480.278381 3458856.75 481.281616 1204263.25 481.352264 29274.40625 482.2789 261485.953125 498.289886 233015.453125 499.295197 81817.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013579369 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] 2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579369 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579369 SCANS=348 53.002502 28058.589844 53.038963 208449.75 55.018166 150101.84375 55.054535 1263674.25 57.070156 203916.796875 59.155426 23634.509766 65.038841 164248.34375 67.054329 2078143.75 69.069969 690720.3125 70.028908 111256.507812 70.065208 643328.375 70.270317 136555.53125 71.049126 26762.392578 74.036713 24770.917969 74.060204 24382.822266 77.038582 51197.53125 79.054222 1423063.5 80.964111 28156.611328 81.069885 3809493.25 83.04921 163971.765625 83.085457 521601.0 85.064751 1473289.0 86.096443 166296.65625 91.048515 63047.371094 91.054176 1786186.25 93.06987 3245310.25 95.04895 237009.484375 95.085495 3051342.25 97.064857 139823.578125 97.101059 191320.15625 99.080406 108075.140625 103.054176 58355.660156 105.069885 4031114.25 107.049339 32486.371094 107.085503 3170191.0 108.011307 2672507.75 108.995338 38413.171875 109.064995 281779.8125 109.101196 1672388.875 111.080475 304356.78125 115.054207 115161.203125 116.070854 47880.582031 117.069832 959861.75 119.085503 3947798.0 121.06469 167944.21875 121.101151 2204517.5 123.071838 43066.554688 123.080444 887270.625 123.116676 525285.125 125.095879 322035.75 126.021904 33489946.0 128.017731 43066.203125 128.06221 125696.65625 129.069839 660463.125 130.077484 105831.546875 131.085495 2090127.75 133.06546 51949.273438 133.101181 3216333.0 135.081055 220402.921875 135.116821 1771153.25 137.095932 397482.84375 137.132584 38095.503906 139.11174 65450.015625 141.070175 246325.8125 142.07782 248546.984375 143.085556 1646824.125 144.093292 284104.3125 145.10112 3146347.25 147.080414 176359.96875 147.116745 3913247.5 149.096313 307443.5 149.132477 1088814.25 151.111679 348686.4375 153.069016 56292.660156 155.085388 775863.4375 156.093277 237335.15625 157.101181 2172163.5 158.108994 152326.328125 159.116791 5628611.0 161.09639 368852.78125 161.132401 4059441.0 163.111603 965229.8125 163.147659 269943.75 164.037323 57587.023438 165.069855 47758.746094 165.127441 235192.796875 167.085144 237990.234375 169.101089 972886.625 170.108795 146501.90625 171.116745 1750920.375 173.097031 218288.109375 173.132446 2161688.25 175.099869 27489.669922 175.11174 1226569.5 175.148117 1478122.5 177.12738 1143894.375 179.085342 112238.617188 179.106995 28556.246094 179.142807 63623.0625 180.032547 52605.378906 181.100815 518705.0 182.1091 177598.46875 183.117126 1047435.4375 184.12468 140571.984375 185.097397 194712.484375 185.132446 2141995.25 187.112503 273162.125 187.148193 799863.9375 189.127716 802395.75 189.163757 308431.34375 191.142883 493265.125 193.10112 140179.71875 194.048157 63226.191406 194.108963 129379.609375 195.116684 608911.4375 196.124741 142975.953125 197.132568 1086237.875 198.139832 118257.226562 199.111298 178656.25 199.148148 2672565.75 200.156296 44574.058594 201.12767 192398.3125 201.164001 687025.5 203.142944 318214.25 203.179703 139480.3125 205.15831 46200.277344 206.048462 58382.765625 207.116745 124114.671875 208.063782 2388135.5 208.124054 107597.15625 209.112625 54857.703125 209.132477 1590467.5 210.140823 41497.179688 211.148193 1253110.125 213.129257 328280.34375 213.163651 1830341.875 215.142761 388427.90625 215.179016 402638.5625 217.158585 304213.875 219.174149 34034.460938 221.132446 155121.40625 222.079468 133247.421875 222.140121 39713.832031 223.148193 975591.0625 225.163589 858143.6875 227.143356 987087.25 227.179077 1051104.875 229.157227 830699.75 229.194016 96273.421875 231.173798 233302.921875 233.131256 43064.6875 234.078247 62920.390625 235.148209 232352.953125 236.156021 47284.113281 237.163712 677589.125 239.143036 47536.925781 239.179459 702775.0 241.158707 791847.375 241.194534 503870.75 243.174545 314830.0625 245.190002 103077.515625 248.09465 158984.421875 249.163452 412756.65625 250.109375 33275.253906 251.179337 329803.3125 252.186996 165718.765625 253.159698 114291.765625 253.194946 408910.1875 254.20285 109483.703125 255.17453 368711.34375 255.20961 172495.015625 257.190063 172235.96875 259.169556 36191.953125 260.138611 33673.609375 262.11084 122568.078125 263.179718 632948.9375 265.194702 147890.828125 267.174072 141793.09375 267.21225 45107.46875 268.181976 26882.072266 269.190216 165273.125 270.198608 45524.648438 271.206146 107487.09375 274.110229 132128.21875 276.127289 38917.804688 277.194183 304246.84375 279.211182 47804.535156 281.189819 264844.40625 281.22406 48678.796875 283.242432 37977.46875 286.110565 57739.609375 288.126801 348173.5 290.14209 49690.078125 290.200745 31736.894531 291.210754 168240.078125 293.22702 215092.671875 295.205475 255029.71875 295.241913 443229.4375 300.126678 472982.90625 302.142242 225547.1875 304.217621 33921.410156 307.242065 151640.171875 309.220459 144588.859375 309.257568 670972.25 309.289307 42060.050781 314.141388 424340.15625 316.156921 181457.75 319.241852 3342954.25 325.253448 221400.71875 327.267639 164915.875 328.158905 58481.84375 337.25238 7654899.0 340.15686 60375.359375 342.172485 61076.257812 352.159088 91192.59375 354.172913 115686.03125 355.262909 3478311.75 366.172943 150442.671875 368.186798 41679.363281 371.75473 30624.224609 373.273621 743025.125 380.189789 31653.892578 382.201996 221670.921875 396.220612 38275.988281 420.219574 119554.109375 444.259644 44375.699219 450.266846 619259.0625 452.283325 63910.136719 462.267212 11682172.0 480.277679 8649986.0 498.288666 740926.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579370 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 6C, -3H, 5N, -2O; buddy atomic difference: 6C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579370 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579370 SCANS=349 50.146935 1657.127319 50.457516 1875.703979 55.05489 4250.51709 67.054642 3710.856934 67.390511 1889.946167 69.070427 3332.63623 70.065598 4453.287109 72.081276 3885.29126 79.054527 4586.518555 81.069992 26376.173828 83.085716 3546.89209 83.706703 1828.498291 84.044426 2313.629639 84.080925 8575.092773 85.064796 27428.570312 86.096535 14753.322266 89.059692 4348.317871 91.054146 22942.582031 93.064735 2414.371826 93.069763 19580.439453 95.048897 2179.326416 95.085487 25213.751953 97.065094 2488.930176 103.054131 10748.994141 105.07 18007.279297 106.065567 3615.630371 107.04953 3877.701172 107.085472 20260.853516 108.011528 14416.571289 109.064575 3399.142578 109.100952 20322.828125 110.071411 4192.253418 116.07048 3179.635986 117.070068 3468.873779 118.065063 21206.556641 118.086586 2610.405273 119.06839 2528.678711 119.0858 21240.802734 120.080811 1082218.625 121.064865 12195.435547 121.084274 118346.585938 121.101036 25978.679688 123.043755 3981.959961 123.080315 9827.033203 123.116859 11751.586914 125.096146 9384.168945 126.021957 591623.8125 127.026207 4446.04248 130.04982 12732.923828 130.065109 158858.546875 131.049484 2971.178711 131.068832 19683.748047 131.085373 16707.507812 132.08078 217608.90625 133.084427 33513.992188 133.100952 25643.527344 135.080048 2193.389893 135.116791 23285.513672 136.075729 71719.828125 137.059479 3593.806641 137.079483 3750.579834 137.095932 5347.320801 143.085571 11240.691406 144.08078 93921.09375 145.08461 15022.208984 145.100967 33865.691406 147.09169 240474.796875 147.116348 43166.707031 148.095459 27540.046875 148.119919 2719.412842 149.096527 11527.262695 149.132492 17128.931641 151.111542 3636.974854 155.086029 2707.246582 157.075745 2565.811035 157.101303 19193.847656 158.083969 57825.398438 159.091797 515468.375 159.116333 66835.09375 160.076126 2801.362549 160.095428 76175.8125 160.120453 10504.522461 161.097275 8319.610352 161.132462 67252.140625 162.05545 19742.242188 162.135895 11054.223633 163.11171 10046.420898 163.147934 5090.865234 165.05484 17485.027344 165.127396 3755.25708 169.076111 66548.695312 169.099884 3786.792969 170.06041 52619.039062 170.082581 15204.304688 171.06311 10462.101562 171.116943 14121.359375 172.075897 2438.678711 173.132599 29840.25 174.135818 2481.852539 175.086655 1371975.625 175.147202 24626.712891 176.090149 207017.28125 176.105682 2838.22876 177.092957 8367.234375 177.127197 17574.587891 181.10112 4049.160156 182.080734 18325.855469 183.08139 2147.551025 183.116714 10339.084961 185.071075 2272.238037 185.132278 29041.521484 186.136459 2540.283203 187.086609 379024.875 187.148193 13615.665039 188.072388 5083.912598 188.089722 49404.925781 189.101944 10176.97168 189.127258 11363.891602 189.163162 3012.843262 191.142227 8663.419922 195.116577 8287.191406 197.132187 11529.71875 199.1483 41124.371094 200.151825 4245.59082 201.126389 2575.921631 201.16394 10435.260742 203.142746 4475.345215 205.158401 3337.88501 208.06366 67961.007812 209.065369 3333.638184 209.132217 43962.234375 210.13681 3447.026367 211.148132 19257.714844 213.127823 3637.587158 213.163956 34959.609375 214.167175 2349.739258 215.143082 8396.323242 215.179779 10051.598633 217.159912 3806.327393 223.148102 18484.28125 225.164124 13823.492188 227.143402 38831.808594 227.178818 17156.837891 228.146271 3839.595459 228.184357 2939.354736 229.158325 9000.549805 232.111664 3249.945312 234.126099 4207.378418 237.163544 10301.878906 239.179276 13393.700195 240.183884 2643.707764 241.159485 16864.287109 241.194855 8552.995117 243.173981 4963.967285 244.111984 11216.867188 253.193207 3146.824707 255.173843 4065.598389 261.138397 61905.675781 262.142029 16554.976562 263.179962 4461.315918 267.174774 2776.344727 274.111847 2286.54834 277.194611 2997.430664 279.210724 2624.85791 288.124725 9860.693359 288.153442 2831.296143 289.132812 30584.949219 290.136932 12147.675781 295.205017 9512.670898 295.241669 9630.535156 300.12207 4255.625 302.141602 3013.930176 305.127777 2764.859375 306.159393 488769.90625 307.162598 139955.4375 308.165131 13357.258789 309.257141 13283.15918 310.260498 3184.346191 316.147156 3050.402832 316.800232 2543.922852 317.125732 3104.157227 319.241547 73287.210938 320.245819 17946.333984 323.136627 2279.310791 334.154694 300275.84375 335.12619 2180.434082 335.157684 112814.726562 336.160675 10368.126953 337.252258 178528.546875 338.255493 46495.898438 344.506958 2654.816895 351.134277 140763.53125 352.135406 52514.253906 353.136353 8146.422363 355.263184 47569.722656 356.266144 14327.56543 368.160797 54142.359375 369.162811 13770.770508 373.272614 14435.733398 447.348206 11004.580078 450.263916 10954.719727 451.272156 2226.15918 462.267212 170565.921875 463.270081 58849.050781 480.278076 68550.992188 481.282349 24726.117188 498.288544 9207.108398 517.301331 3213.656738 END IONS BEGIN IONS TITLE=CCMSLIB00013579371 PEPMASS=517.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 108.0031; sirius atomic difference: 2C, 8H, 2N, -1O, 2S; buddy atomic difference: 2C, 6N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579371 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579371 SCANS=350 50.407368 1506.057861 54.39201 1644.554321 54.432335 1553.588745 55.054829 9700.892578 67.054512 22504.931641 67.78669 1655.054321 69.07016 12834.744141 79.054268 13707.15332 81.069992 65854.625 82.073265 7579.013672 83.048866 2121.087402 83.085709 10565.37207 85.06485 60811.820312 86.06855 3010.497314 91.05423 12969.107422 93.06987 44305.367188 94.073196 4247.985352 95.08548 57510.84375 96.089096 2885.203857 97.064934 3230.488525 97.101479 2599.990967 99.044128 2665.0896 99.080421 3256.850586 105.06987 54100.273438 106.073273 8007.730469 107.085526 59312.335938 108.011322 49167.171875 108.088951 8088.169922 109.0644 3166.211426 109.101204 42119.386719 110.104576 7631.943359 111.080528 3057.529541 117.069878 9259.586914 119.085526 51108.65625 120.088562 6889.440918 121.092979 3962.987061 121.101135 59544.207031 122.104416 9799.328125 123.08046 28331.841797 123.116852 18980.78125 125.095833 15928.100586 126.021927 1645699.75 127.026306 46923.800781 128.0177 47859.230469 128.026138 4736.786133 129.069733 7697.28125 130.049866 8502.646484 131.085403 44956.804688 132.088882 4576.971191 133.10112 69396.820312 134.104599 12670.425781 135.116684 47471.882812 136.120071 4046.192139 137.096054 10847.925781 141.069519 2227.698486 143.085739 23655.558594 144.089172 3887.897461 145.101135 78161.90625 146.10466 13625.431641 147.079468 1904.895996 147.11673 116003.789062 148.120148 16957.841797 149.096313 14330.768555 149.132553 45336.316406 150.135696 9122.926758 151.111877 10248.780273 155.08606 13879.527344 157.101166 45501.066406 158.105011 3772.054932 159.116837 185086.3125 160.11998 36637.164062 161.096115 9791.832031 161.132523 197997.21875 162.13588 43200.320312 163.111877 32032.972656 163.148438 19492.701172 164.037796 1983.15625 164.114792 7829.231934 165.127441 10945.970703 166.130936 2551.565918 169.100952 15802.831055 170.104691 2363.797363 171.116898 38994.273438 172.120392 9035.390625 173.095718 3334.598877 173.132355 72376.53125 174.135834 15428.003906 175.111786 40011.355469 175.148148 69990.132812 176.115082 13015.93457 176.151703 16466.388672 177.127365 40270.917969 178.130692 9344.383789 179.143616 4285.98584 180.032486 3546.665283 181.10112 8876.369141 183.117188 20509.480469 184.120483 2323.264404 185.096603 7625.55957 185.132355 73077.335938 186.135696 21022.017578 187.111557 11955.391602 187.148148 33523.34375 188.151169 9169.018555 189.127365 34393.511719 189.162857 13940.493164 190.131195 4533.86084 191.143005 24926.210938 192.146851 3117.781982 195.116592 13696.4375 197.132782 32074.523438 198.135574 9850.217773 199.111298 3070.24707 199.148071 112447.5 200.151474 24958.728516 201.12706 9551.848633 201.163651 26437.169922 202.166672 9305.119141 203.143417 13897.513672 203.17865 3268.936768 205.159195 3666.16626 206.048996 7647.438477 207.136932 1987.198853 208.063705 149964.671875 209.067368 17527.271484 209.132645 76679.054688 210.135864 27540.005859 211.148148 40574.507812 212.151489 12875.351562 213.12764 12153.860352 213.163696 85751.601562 214.167297 27413.033203 215.143051 23416.103516 215.178741 20000.478516 216.145859 4267.722656 216.183762 3911.443115 217.158203 12099.368164 218.162811 3797.564453 222.078796 7874.514648 223.148087 38089.503906 224.15213 15999.183594 225.163513 31695.761719 226.167526 10756.84668 227.143539 73380.359375 227.179016 51220.597656 228.147385 15101.866211 228.182251 17369.826172 229.158737 25671.019531 229.193665 3034.15918 230.162521 7254.266113 231.174103 11122.640625 232.177979 2105.600586 234.079132 4314.661621 235.148041 3316.259033 236.095261 2991.004639 237.163574 25656.132812 238.167114 8420.353516 239.179916 20515.851562 240.1828 12056.642578 241.1586 37710.605469 241.194733 30731.513672 242.161407 12834.404297 242.198425 9995.295898 243.174744 13509.702148 244.177597 3151.066162 248.09436 10093.554688 249.163712 11013.47168 251.179474 12429.630859 252.183884 9341.880859 253.194824 11251.201172 254.199005 9026.779297 255.173691 17971.724609 255.20903 3850.883301 256.176849 6960.021484 256.212982 2107.278076 257.190063 4198.62207 259.169373 2884.199219 260.096436 2552.247559 262.109955 9469.924805 263.178986 18950.191406 264.182678 9960.896484 265.195007 6938.068848 267.174744 6459.114746 267.210266 2374.548828 269.189911 4626.475098 270.195923 2881.852051 271.20462 2739.528564 274.109924 3565.751709 274.489838 1838.031006 276.126404 3952.012939 277.195007 14799.202148 278.197662 3452.458984 280.214142 2767.9729 281.18924 14479.449219 281.217438 2050.81665 282.193909 3769.484375 283.206329 2675.104248 283.240997 1931.491699 286.109436 2660.121826 288.12561 20476.179688 289.13028 3027.534668 291.210876 4073.48584 293.22583 12544.293945 294.228882 3005.068604 295.204865 14342.943359 295.241241 24454.474609 296.211609 5253.961914 296.24469 10261.489258 300.125763 30224.435547 301.128906 3686.999756 302.141174 10289.873047 307.241211 7819.822266 308.246796 2629.72168 309.223389 4288.480957 309.256287 35724.230469 310.226959 3626.239502 310.260803 14606.268555 314.141449 21936.404297 315.143494 7955.082031 316.158295 3586.116211 317.160736 2653.887695 319.241638 165389.6875 320.245392 88202.210938 321.247589 3671.316162 325.25174 11068.521484 326.254425 7862.62793 327.267181 8825.59375 337.252045 366069.59375 338.255554 172300.09375 339.258789 13384.383789 340.159576 3051.176025 342.171936 3282.703369 354.172577 4174.767578 355.263153 126196.226562 356.266785 64770.164062 366.174072 3945.346436 373.273163 24858.507812 374.278778 15268.729492 380.184418 2357.712402 382.205872 4149.834961 383.20343 2111.708008 420.218689 2606.520508 421.223175 2187.72168 447.345917 27056.720703 448.349182 7947.764648 450.26651 17941.177734 451.269989 8563.589844 462.26709 311598.3125 463.270172 203189.53125 464.267639 37088.035156 480.277496 127787.726562 481.281189 97463.882812 482.280701 10098.508789 498.28775 14893.408203 499.290558 7407.467773 500.214691 3713.191895 518.219604 2586.023438 536.231689 3160.205322 END IONS BEGIN IONS TITLE=CCMSLIB00013579372 PEPMASS=517.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 124.0319; buddy atomic difference: 5C, 4H, 2N, 2O; spectral library match to CCMSLIB00006680044, TAUROURSODEOXYCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579372 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579372 SCANS=351 53.340824 1373.167114 55.018982 1576.941772 55.054852 6550.359375 61.568886 1421.503662 67.054565 10817.708008 69.070358 2932.98584 70.065491 2304.765869 79.054451 10130.609375 81.070076 58655.324219 82.073471 2103.051025 83.085716 8180.728027 85.06498 37781.890625 86.096527 6787.509277 91.054298 8384.049805 93.069839 28958.496094 93.71286 1536.637695 95.085655 44709.945312 96.089035 2872.52417 97.101242 2939.952148 105.069717 22583.109375 106.07354 1975.55896 107.08564 42578.324219 108.011566 19617.898438 108.08873 2582.957275 109.064781 2324.221436 109.101097 28645.927734 111.080902 2189.005127 117.069878 2852.38623 118.450127 1571.497925 119.085693 32627.515625 120.088959 3220.620605 121.101326 44408.292969 123.080551 9852.037109 123.117058 15535.424805 125.096504 8144.422363 126.022064 803956.1875 127.026733 17620.613281 128.017883 41638.792969 128.026337 5894.583496 129.069244 2221.302979 131.085846 18660.988281 133.101196 46213.367188 134.104721 3004.677734 135.116913 52830.777344 136.120499 2740.462402 137.09639 3910.742188 137.132996 2088.658691 143.085693 8939.067383 145.101273 29549.425781 146.105118 2485.581299 147.116989 66924.890625 148.004059 6513.46582 148.120514 7798.106445 149.096512 8079.371582 149.132645 55313.023438 150.135803 3081.870361 151.111923 11115.551758 155.085602 2687.32251 157.101517 16692.839844 158.104797 3216.500977 159.11705 84595.53125 160.120438 13015.500977 161.096634 3213.938721 161.132675 126942.039062 162.136154 17333.5 163.112061 28769.486328 163.148422 27666.640625 165.127716 2472.60791 169.101395 7732.44873 170.103821 1676.401123 171.117538 12609.560547 173.132645 31971.255859 174.136078 6287.601074 175.112259 25748.869141 175.148346 88603.789062 176.114624 4164.783691 176.151917 6708.572754 177.113159 2636.133301 177.127701 43078.121094 177.163635 4148.571777 178.131363 2806.296143 180.033142 1865.266113 181.101562 2459.008789 183.117065 9095.097656 185.132568 31193.208984 186.136292 3487.087402 187.111801 2472.087646 187.148361 22222.097656 189.127609 18771.992188 189.163788 26211.175781 190.167419 3043.616211 191.14299 18753.033203 195.118088 2498.474854 197.132126 16520.785156 198.136292 2438.365723 199.148422 34440.5 200.151764 8154.705566 201.126907 2394.289795 201.163956 68498.304688 202.167603 8814.395508 203.143219 16577.388672 203.17984 11330.99707 206.048141 3205.981445 208.06398 103850.8125 209.067307 7445.018066 209.132843 17882.666016 210.136642 3232.133057 211.148743 21841.341797 212.152222 3640.248047 213.12767 3061.793457 213.163589 28463.441406 214.167694 9929.697266 215.143066 7267.014648 215.179749 52726.566406 216.18306 2907.161133 217.159073 7616.085449 217.195557 2460.831543 222.08136 6380.857422 223.148331 11001.847656 225.164566 14751.884766 226.167801 2237.353271 227.144226 16689.191406 227.179367 16816.669922 229.160263 16880.332031 229.195007 17887.369141 230.162155 7131.096191 231.174255 6774.178223 234.079361 2705.85083 237.163956 7528.321289 238.167374 3042.229492 239.180038 18491.216797 240.18187 2002.769897 241.158997 8671.237305 241.195068 12215.368164 242.162704 2345.863037 243.174332 8780.277344 243.211197 10575.513672 244.177185 2439.96167 248.095703 6559.664062 249.163284 6561.797852 251.179138 7114.530762 253.160416 2093.072266 253.194275 11905.686523 254.20195 3094.694336 255.210114 4205.666016 257.189941 10808.570312 259.205933 3364.967529 260.095062 2069.360107 262.11087 3914.69458 263.179688 3733.574951 264.183441 2925.994141 265.19516 2643.804199 274.111298 11724.461914 276.12674 10677.833008 288.126221 24997.552734 289.130829 2632.23291 290.144104 1803.567505 295.241455 9446.478516 296.24408 1968.164307 297.222748 1675.496094 297.256897 7364.591309 300.125092 12001.662109 302.142395 19946.076172 309.256561 8688.617188 310.261475 3329.901123 314.141266 16473.912109 316.156677 10311.828125 317.229675 2005.693604 319.241821 41653.261719 320.245361 20209.222656 321.257629 53105.484375 322.260803 7312.491211 325.252258 2483.939209 326.256653 2342.337891 328.158508 13424.208984 330.173431 2863.851318 335.238403 2433.894531 336.240631 3699.96167 337.25238 76134.664062 338.256104 36498.167969 339.268555 100955.96875 340.272186 13411.46582 342.174896 6811.581055 353.249695 2342.407471 354.174866 8305.764648 354.250885 1951.981445 355.176025 2044.773071 355.263031 39821.136719 356.193573 5345.736328 356.266083 20843.507812 357.278442 4046.134521 368.190796 6538.587402 373.27298 1935.415771 382.202789 13663.808594 384.223022 11345.941406 398.237183 1943.743164 405.192871 2129.006592 447.347382 14398.755859 448.353027 3040.702881 450.268707 6308.77832 462.267914 54337.699219 463.270203 42084.339844 464.283295 462528.0 465.286804 65501.101562 480.278412 41805.902344 481.280334 32298.251953 482.290985 22766.632812 483.300842 3333.069336 498.278503 3116.589844 499.286835 2822.352051 END IONS BEGIN IONS TITLE=CCMSLIB00013579373 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Ile/Leu-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579373 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579373 SCANS=352 53.657253 691.514954 53.850342 737.973755 55.05479 1673.158325 57.070362 1015.896545 57.37635 734.175476 59.049656 977.254578 63.725567 739.711426 67.054619 7739.472656 69.070244 9324.790039 71.049583 1186.453369 75.026619 9626.447266 77.600616 923.644653 79.05442 4723.833984 79.408234 830.780701 81.070084 19411.568359 83.049416 1101.206909 83.085678 5295.004395 83.863525 804.053833 84.044556 1405.175415 84.359734 845.577026 85.064957 12132.360352 86.096573 251843.671875 87.099869 9843.814453 89.059776 941.205688 90.055046 828.357544 91.054276 4966.850586 92.052773 1434.892456 93.055664 825.620728 93.069984 13022.310547 95.049202 1908.668823 95.085632 23863.269531 95.088409 1522.64917 96.08905 1523.033447 97.064972 1743.031128 97.101334 6445.408691 99.044258 1076.660156 99.080551 3790.576416 100.075874 1169.886963 101.071251 1187.27417 103.773552 861.559082 104.052979 1167.877197 104.107056 4005.310547 105.070038 14980.680664 106.065445 1308.988403 107.049362 999.50116 107.085724 21830.019531 108.089149 1365.704712 109.0653 1056.231445 109.101463 18052.685547 110.104652 1227.662598 110.294014 796.539673 111.080711 4009.231689 111.95047 785.702515 117.070206 4651.223145 118.08654 1448.389526 118.398689 806.818604 119.085915 15049.544922 120.089546 911.860596 120.468925 795.776489 121.065216 1260.390747 121.10154 18097.658203 121.274185 840.061523 122.104866 966.281006 123.080826 6203.150879 123.117149 7062.274414 125.096489 6285.483887 126.017761 1390.939453 126.022362 30086.876953 127.076447 1007.320374 129.066132 5593.797852 129.070389 1126.499512 130.05043 6070.151367 131.086029 7681.331055 132.102432 279767.3125 133.086365 985.764893 133.101517 15087.730469 133.10585 15942.675781 134.413055 796.608154 135.081039 4947.787109 135.117325 12068.825195 136.121216 1161.695312 137.060257 1746.719238 137.096664 5258.163574 137.13324 1324.025146 139.112473 1931.430054 141.091675 909.045898 143.086075 8232.589844 143.106796 1013.559509 145.101624 17575.724609 146.105072 1249.875488 147.076828 5223.03125 147.081787 1007.676331 147.11731 21256.244141 148.004196 4413.617188 148.08046 1101.953979 148.120514 1577.877441 149.096527 7942.031738 149.132751 9606.857422 151.075455 1680.581665 151.111725 3175.835938 153.090958 1549.773926 155.086105 2054.908691 157.101303 8993.637695 159.116989 30876.351562 160.120346 3973.905762 161.096283 2013.22229 161.132645 28485.792969 162.136047 2018.474121 163.111938 6642.245117 163.148407 5237.223633 164.115189 1186.558716 165.091187 4913.717285 165.12796 3783.216797 167.106583 1254.322632 168.138596 3416.406494 169.101364 2132.875488 171.080795 1040.603394 171.117203 8268.03125 173.133072 14368.389648 174.136475 1808.955811 175.112701 7231.478516 175.148453 11612.751953 177.128098 10234.27832 177.163895 1562.814697 178.130951 1045.997803 179.106903 925.548218 180.103012 1302.310547 181.101456 1310.504761 183.117401 4391.053711 184.073715 14757.255859 185.132889 13864.404297 186.137009 1324.026123 187.112228 3212.26123 187.148682 8337.75293 189.128021 7952.377441 189.164307 1341.735596 191.143753 5833.765137 193.123398 1079.108276 193.370438 1106.445801 195.117584 2166.134766 197.133347 5646.104004 197.714615 920.181274 199.113464 1192.308472 199.148941 18591.146484 200.152145 2168.951416 201.16449 8584.082031 203.107544 1295.960693 203.143448 1302.088989 203.179932 1827.394287 208.064713 1271.187744 209.13298 9771.246094 210.137375 916.884888 211.148636 10367.978516 212.1521 1671.028931 213.128311 1286.311401 213.164291 15060.634766 214.144333 12248.082031 214.168137 1014.127625 215.142593 3231.12207 215.179626 6214.206055 217.158661 4502.940918 219.138092 1564.995605 223.148575 8059.394043 225.164032 7732.303711 227.143555 7334.089844 227.17952 8717.225586 228.146362 1127.241333 228.183197 1360.372803 229.15889 6607.537109 229.195282 1536.746826 231.173996 2614.543701 237.16394 4025.237305 238.166809 1532.523071 239.179672 5953.149414 241.158493 5771.608398 241.195328 5220.127441 243.17453 4405.132812 243.211182 1085.779297 249.164383 3476.949951 250.11203 1239.803467 251.180099 1781.605591 253.195831 6783.790527 254.198593 1281.288208 255.174271 1400.862793 255.211258 5211.463867 256.177917 1175.532104 257.18985 1752.945801 263.179443 4193.54834 267.175415 2045.248291 267.210907 1316.769409 269.190552 3637.570068 271.206512 1791.38208 277.195068 1676.609253 279.211853 1064.244019 281.190796 1685.880005 281.227234 1109.523804 293.226013 1559.440186 295.206207 3434.95459 296.245422 1686.074829 301.180573 1313.271484 306.205933 1357.167847 307.155945 969.330505 309.258057 2173.084717 310.260681 975.469421 319.242035 24718.90625 320.224915 1078.224976 320.245789 7185.910156 321.258362 1274.736084 331.192169 1096.154541 333.205688 1698.264282 334.209656 1203.724121 337.252838 47698.28125 338.255859 12272.418945 340.272339 999.292786 351.306274 1064.671265 355.26358 11322.927734 379.299927 5712.399902 380.303406 3875.064453 388.2836 1093.715332 397.309143 1388.246338 422.341278 1805.450928 423.344696 1279.432129 440.352814 5539.84375 441.354797 1790.081299 442.301422 1210.130859 446.309357 3464.632812 447.34549 2154.616699 468.347504 33956.253906 469.3508 10785.819336 486.359161 21243.746094 487.361053 11548.073242 504.314087 8712.023438 504.369812 1909.778198 505.317871 4010.269775 523.291687 3463.259766 532.4375 1037.434814 533.445312 1036.826294 END IONS BEGIN IONS TITLE=CCMSLIB00013579374 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Ile/Leu-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579374 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579374 SCANS=353 53.657253 691.514954 53.850342 737.973755 55.05479 1673.158325 57.070362 1015.896545 57.37635 734.175476 59.049656 977.254578 63.725567 739.711426 67.054619 7739.472656 69.070244 9324.790039 71.049583 1186.453369 75.026619 9626.447266 77.600616 923.644653 79.05442 4723.833984 79.408234 830.780701 81.070084 19411.568359 83.049416 1101.206909 83.085678 5295.004395 83.863525 804.053833 84.044556 1405.175415 84.359734 845.577026 85.064957 12132.360352 86.096573 251843.671875 87.099869 9843.814453 89.059776 941.205688 90.055046 828.357544 91.054276 4966.850586 92.052773 1434.892456 93.055664 825.620728 93.069984 13022.310547 95.049202 1908.668823 95.085632 23863.269531 95.088409 1522.64917 96.08905 1523.033447 97.064972 1743.031128 97.101334 6445.408691 99.044258 1076.660156 99.080551 3790.576416 100.075874 1169.886963 101.071251 1187.27417 103.773552 861.559082 104.052979 1167.877197 104.107056 4005.310547 105.070038 14980.680664 106.065445 1308.988403 107.049362 999.50116 107.085724 21830.019531 108.089149 1365.704712 109.0653 1056.231445 109.101463 18052.685547 110.104652 1227.662598 110.294014 796.539673 111.080711 4009.231689 111.95047 785.702515 117.070206 4651.223145 118.08654 1448.389526 118.398689 806.818604 119.085915 15049.544922 120.089546 911.860596 120.468925 795.776489 121.065216 1260.390747 121.10154 18097.658203 121.274185 840.061523 122.104866 966.281006 123.080826 6203.150879 123.117149 7062.274414 125.096489 6285.483887 126.017761 1390.939453 126.022362 30086.876953 127.076447 1007.320374 129.066132 5593.797852 129.070389 1126.499512 130.05043 6070.151367 131.086029 7681.331055 132.102432 279767.3125 133.086365 985.764893 133.101517 15087.730469 133.10585 15942.675781 134.413055 796.608154 135.081039 4947.787109 135.117325 12068.825195 136.121216 1161.695312 137.060257 1746.719238 137.096664 5258.163574 137.13324 1324.025146 139.112473 1931.430054 141.091675 909.045898 143.086075 8232.589844 143.106796 1013.559509 145.101624 17575.724609 146.105072 1249.875488 147.076828 5223.03125 147.081787 1007.676331 147.11731 21256.244141 148.004196 4413.617188 148.08046 1101.953979 148.120514 1577.877441 149.096527 7942.031738 149.132751 9606.857422 151.075455 1680.581665 151.111725 3175.835938 153.090958 1549.773926 155.086105 2054.908691 157.101303 8993.637695 159.116989 30876.351562 160.120346 3973.905762 161.096283 2013.22229 161.132645 28485.792969 162.136047 2018.474121 163.111938 6642.245117 163.148407 5237.223633 164.115189 1186.558716 165.091187 4913.717285 165.12796 3783.216797 167.106583 1254.322632 168.138596 3416.406494 169.101364 2132.875488 171.080795 1040.603394 171.117203 8268.03125 173.133072 14368.389648 174.136475 1808.955811 175.112701 7231.478516 175.148453 11612.751953 177.128098 10234.27832 177.163895 1562.814697 178.130951 1045.997803 179.106903 925.548218 180.103012 1302.310547 181.101456 1310.504761 183.117401 4391.053711 184.073715 14757.255859 185.132889 13864.404297 186.137009 1324.026123 187.112228 3212.26123 187.148682 8337.75293 189.128021 7952.377441 189.164307 1341.735596 191.143753 5833.765137 193.123398 1079.108276 193.370438 1106.445801 195.117584 2166.134766 197.133347 5646.104004 197.714615 920.181274 199.113464 1192.308472 199.148941 18591.146484 200.152145 2168.951416 201.16449 8584.082031 203.107544 1295.960693 203.143448 1302.088989 203.179932 1827.394287 208.064713 1271.187744 209.13298 9771.246094 210.137375 916.884888 211.148636 10367.978516 212.1521 1671.028931 213.128311 1286.311401 213.164291 15060.634766 214.144333 12248.082031 214.168137 1014.127625 215.142593 3231.12207 215.179626 6214.206055 217.158661 4502.940918 219.138092 1564.995605 223.148575 8059.394043 225.164032 7732.303711 227.143555 7334.089844 227.17952 8717.225586 228.146362 1127.241333 228.183197 1360.372803 229.15889 6607.537109 229.195282 1536.746826 231.173996 2614.543701 237.16394 4025.237305 238.166809 1532.523071 239.179672 5953.149414 241.158493 5771.608398 241.195328 5220.127441 243.17453 4405.132812 243.211182 1085.779297 249.164383 3476.949951 250.11203 1239.803467 251.180099 1781.605591 253.195831 6783.790527 254.198593 1281.288208 255.174271 1400.862793 255.211258 5211.463867 256.177917 1175.532104 257.18985 1752.945801 263.179443 4193.54834 267.175415 2045.248291 267.210907 1316.769409 269.190552 3637.570068 271.206512 1791.38208 277.195068 1676.609253 279.211853 1064.244019 281.190796 1685.880005 281.227234 1109.523804 293.226013 1559.440186 295.206207 3434.95459 296.245422 1686.074829 301.180573 1313.271484 306.205933 1357.167847 307.155945 969.330505 309.258057 2173.084717 310.260681 975.469421 319.242035 24718.90625 320.224915 1078.224976 320.245789 7185.910156 321.258362 1274.736084 331.192169 1096.154541 333.205688 1698.264282 334.209656 1203.724121 337.252838 47698.28125 338.255859 12272.418945 340.272339 999.292786 351.306274 1064.671265 355.26358 11322.927734 379.299927 5712.399902 380.303406 3875.064453 388.2836 1093.715332 397.309143 1388.246338 422.341278 1805.450928 423.344696 1279.432129 440.352814 5539.84375 441.354797 1790.081299 442.301422 1210.130859 446.309357 3464.632812 447.34549 2154.616699 468.347504 33956.253906 469.3508 10785.819336 486.359161 21243.746094 487.361053 11548.073242 504.314087 8712.023438 504.369812 1909.778198 505.317871 4010.269775 523.291687 3463.259766 532.4375 1037.434814 533.445312 1036.826294 END IONS BEGIN IONS TITLE=CCMSLIB00013579375 PEPMASS=526.315 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 117.0206; sirius atomic difference: 7C, 3H, 1N, 1O; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579375 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579375 SCANS=354 53.311646 1166.32251 67.054489 8351.053711 69.070137 1952.323242 71.615173 1229.835327 79.054512 5092.487793 81.069992 14544.985352 83.085617 6261.714844 85.064766 3136.758301 87.570831 1266.457153 90.976517 1886.358887 91.054291 2446.294189 93.069962 12557.131836 95.085587 22493.212891 97.064919 2304.692139 104.052849 2421.172119 105.069832 19858.835938 107.085381 19368.880859 108.367683 1682.102417 109.065018 2583.98584 109.101074 15902.235352 115.701195 1380.784668 119.085297 17679.330078 121.064896 1551.7229 121.101349 18221.955078 123.080322 6078.982422 123.116386 2156.222656 125.095543 5091.407227 126.022118 3130.998047 129.069244 2003.005005 131.085526 15026.748047 132.870804 1478.79187 133.10112 16559.220703 135.08049 2759.366211 135.116913 13987.753906 136.039276 24592.285156 137.095978 6363.762695 143.085129 9855.121094 145.101257 18986.953125 147.116776 22989.429688 149.096252 3078.681885 149.132706 10077.068359 150.058624 2597.195557 151.111649 6857.43457 152.034241 1637.443726 154.04985 14484.236328 155.085724 1637.584351 157.101089 14953.480469 159.116882 34782.347656 160.376389 1635.148682 161.096161 2551.427246 161.132568 25197.689453 163.111725 9111.058594 163.147949 2535.472412 165.127518 10363.735352 169.100677 3297.638428 171.116592 9898.665039 172.120209 1417.279053 173.132339 15418.749023 175.112167 10446.141602 175.148071 9923.762695 177.127182 15028.230469 177.162277 1601.470459 180.029221 1787.724976 183.116241 5910.477051 185.132568 14685.663086 187.147705 5745.222656 189.127686 15225.051758 189.163651 1897.500977 191.143417 12278.973633 197.132721 7721.772949 199.148239 30079.474609 201.127502 1780.701416 201.164078 6478.538574 203.142914 7220.128906 205.159866 1575.277588 209.132248 9195.491211 211.148102 7771.57666 213.128433 1971.69043 213.16394 21044.351562 215.14267 2295.387207 215.179581 1861.94751 217.157883 6244.815918 218.081375 17564.353516 220.097595 2181.011475 223.148605 11337.68457 225.163589 8272.938477 227.142334 13184.602539 227.179291 7290.764648 229.158173 7309.543945 231.174347 3532.41626 236.09201 26223.882812 237.163116 5753.863281 239.17868 6855.686035 241.158356 13351.985352 243.174133 3476.186035 245.189789 2787.995605 255.174591 2691.822021 257.190857 2457.057617 263.179413 3323.262451 276.122375 2265.041016 281.186646 1942.30127 295.240417 6292.294434 304.152771 2396.415283 309.255463 5437.394531 316.155579 2005.913208 317.228027 1811.157593 319.242065 30292.957031 335.236542 7630.828613 337.252289 62320.714844 338.254913 5815.121094 342.169556 2506.827637 353.247986 3385.513428 355.263092 33271.035156 356.262848 2021.140381 447.344757 2025.730835 454.276306 2468.599121 472.218719 1925.057861 472.28363 9374.639648 489.320251 2648.458008 490.294037 36282.4375 491.297577 7993.634277 508.305695 213863.671875 509.308014 32001.667969 526.315125 2677.741699 END IONS BEGIN IONS TITLE=CCMSLIB00013579376 PEPMASS=449.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_6a_7a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579376 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579376 SCANS=355 55.054817 2959.399902 57.152584 1152.869019 58.723568 1163.748657 59.049683 5631.37793 67.054794 3194.393799 69.034065 2354.437744 69.070274 5963.120117 71.049553 6486.415039 71.0858 1567.512695 76.039734 7726.643555 79.054489 2968.924316 81.07016 15353.576172 83.049339 6028.185059 83.085838 7532.67627 85.064842 5980.885254 86.096413 1456.14917 91.05452 1595.810913 93.070084 11445.203125 95.049286 3337.157227 95.085808 15835.436523 97.064789 1480.583252 97.101318 2184.183838 99.044273 13834.932617 99.080612 2454.671387 101.059784 2349.000732 104.882118 1292.304321 105.070038 8871.705078 106.073372 1601.633911 107.085739 22359.328125 108.089684 1569.360474 109.065025 7069.922852 109.101227 13539.642578 111.044052 1383.599243 111.080666 5662.993164 113.059723 1777.388916 119.085663 11415.030273 120.088936 1702.204346 121.064896 5804.907227 121.101364 11262.449219 121.438942 1304.122559 122.096718 2308.224609 123.080688 9492.901367 123.117241 5679.21875 125.059845 2794.224121 125.096321 16397.28125 127.075768 1635.295288 127.111923 1983.982178 131.085953 3353.297363 132.089188 1546.924683 133.10112 8044.557129 135.080292 7032.790527 135.117035 7702.515137 137.060562 1579.89563 137.096603 7190.459473 139.075928 2690.409912 139.112259 2767.231201 141.091187 1660.375977 143.086243 2266.14502 143.107101 2052.259521 145.101425 46802.890625 145.112793 1694.432739 146.104172 9732.410156 147.0802 1400.42334 147.116928 14260.96875 149.096313 7100.330566 149.132675 19359.380859 150.135925 1922.785889 151.075195 2174.298828 151.111786 1898.865112 153.091248 5247.203613 155.106949 2500.167725 157.101181 2767.703613 159.117233 6571.996094 160.002731 1388.640381 161.095734 1618.540894 161.132874 9242.098633 163.111862 3171.387451 163.148666 7030.072754 165.090607 6572.045898 165.127228 1669.084961 167.107468 1908.674561 169.100327 2042.939575 171.117569 2430.936523 173.132919 5319.271973 175.097702 1888.728638 175.112686 5393.773438 175.148407 1915.719727 179.109131 1622.508667 181.123093 1686.897583 183.117325 2441.452393 185.13266 5340.12793 187.148529 5706.838867 189.112839 7009.221191 191.105209 10958.088867 191.144226 1912.091309 193.121414 9606.103516 194.125748 1736.260742 197.131393 1607.104248 199.148361 13469.875977 201.163849 12665.670898 202.167862 1575.88916 205.123169 3111.169678 207.100601 3298.422852 207.138229 1671.821533 209.133072 2879.89502 213.164444 11109.253906 213.643723 1355.567139 214.166702 1315.619629 215.179962 11986.574219 216.183304 2562.491699 216.425568 1315.562012 219.138367 1985.050049 223.095734 2784.907471 225.165878 1798.081421 227.125885 9618.452148 227.179611 6236.469727 228.1828 2613.133545 233.115356 5737.10498 233.155106 1636.952393 233.186264 1437.946167 241.196091 1918.57666 245.15564 4251.828125 246.157333 1713.696899 249.109985 5560.003418 249.147018 2250.378418 255.175156 5102.13623 258.158356 1469.206543 259.169983 5547.074219 261.14679 1569.876953 267.158875 2151.319092 269.189819 1955.044678 273.186188 1733.490112 309.257446 77722.539062 310.260773 40785.332031 319.24173 10338.461914 320.244568 3027.744629 333.170166 2454.787842 337.253052 19311.644531 338.255463 14128.025391 349.200867 3281.496094 355.264038 36950.902344 356.267212 22627.271484 373.274841 7627.632812 374.278229 3113.872559 391.211151 1839.644897 412.28775 6486.09082 415.233398 2417.420654 430.298462 10158.873047 431.243744 1738.976562 431.300537 7022.93457 447.350006 6030.693848 448.240173 6385.146973 448.306824 20472.630859 449.251617 88972.40625 450.256714 5546.59082 450.326202 2327.655762 END IONS BEGIN IONS TITLE=CCMSLIB00013579377 PEPMASS=540.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Phe-DCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579377 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579377 SCANS=356 54.258743 924.314148 55.055012 1530.429688 57.034058 3533.276123 57.070702 5946.109863 59.049938 6111.509277 59.06076 20393.794922 60.064281 1424.144653 60.403072 1191.029297 67.055107 6701.614258 69.067413 1086.616455 69.070717 7117.390625 71.049805 1568.540283 71.08625 4936.828613 72.081482 2111.714355 73.065369 1245.161621 74.453865 1148.759888 74.589966 1077.484253 79.054665 4158.030762 81.069962 18092.123047 83.086372 5349.159668 85.065422 2736.611328 85.101776 2673.567383 86.09713 5640.820312 87.044228 10966.425781 89.060066 2846.364258 91.054794 3048.52832 93.070724 11104.652344 95.050392 1202.71814 95.085388 16878.160156 97.102127 5488.004395 99.044441 1190.94104 99.081406 5351.21875 103.038933 10814.414062 104.106934 20381.996094 105.070908 8228.524414 107.050514 1319.193726 107.085487 16120.546875 109.101219 15818.21875 111.081482 2014.476196 111.117554 1361.945068 119.085609 13041.477539 120.073074 6555.402344 120.080818 115951.546875 121.065552 1657.264404 121.084198 11087.943359 121.101242 12610.900391 123.081299 2706.354736 123.118057 5595.214355 125.097328 8758.550781 126.022415 9152.501953 131.050644 1900.066895 131.07103 1275.899902 131.087189 6884.537598 133.086975 4730.8125 133.102951 12398.232422 135.082382 1736.244385 135.116882 21251.050781 136.077347 6564.557617 136.12175 1228.301758 137.097839 2433.516846 143.086472 4089.072266 145.103134 8078.597168 147.082489 1909.123413 147.117004 13293.993164 148.049911 3051.398193 148.061584 2351.557129 149.060623 2777.788086 149.097839 5600.57373 149.132568 14479.022461 151.076294 1797.709351 151.112564 1306.243042 152.260071 1284.47168 155.086517 1224.053101 157.102325 2398.179688 157.123459 1420.472168 159.119019 12172.911133 160.121765 1548.369019 161.132019 13076.680664 163.113312 2105.259277 163.149521 2956.171387 165.056686 6360.438965 165.090836 10519.774414 166.086166 172300.953125 167.089676 18597.345703 169.102493 3003.362793 171.118439 2738.643799 173.122208 1258.221558 173.135254 7479.77832 175.11409 1783.503418 175.150314 7250.850586 177.115524 1795.29834 177.130142 5875.450195 177.165955 1617.204468 182.084106 15715.208008 183.118332 2106.566406 184.075272 3059.625 185.097946 2305.653564 185.134888 6408.591797 187.112274 1926.152222 187.151291 6821.09375 188.116882 1343.374023 188.152969 1766.31311 189.113022 1573.955078 189.128647 2037.282349 189.165863 4862.325684 191.145401 1950.062134 193.124985 1517.781372 197.135147 5370.017578 199.148727 10221.577148 200.153748 2016.51416 201.164246 13367.111328 202.1241 1860.718384 203.145844 6009.521484 203.181625 2758.684326 205.087357 1293.519043 205.161377 1648.104492 211.148087 15955.825195 212.153488 1988.328613 213.16684 11632.376953 215.145325 2769.008057 215.179123 18286.023438 216.185745 5429.313477 217.160995 2635.446777 217.197678 1977.039795 225.167419 5895.364746 227.183121 7213.871582 229.158569 13876.119141 229.198059 5025.604004 230.164597 1446.113525 230.20108 1472.968628 231.176193 3210.173584 237.167175 1518.756348 239.108566 1910.296753 239.181839 3107.742676 241.198669 2689.976318 243.17392 9613.869141 243.213577 2472.746826 248.131485 7238.371094 253.195831 1508.480835 255.213104 2583.73999 257.193756 1656.989258 265.198639 1557.72937 295.2453 1771.837158 297.225189 5829.152344 297.257294 1457.846191 321.257263 36331.863281 322.259949 9587.40625 323.27359 1491.530273 339.267609 45457.816406 340.270477 13271.459961 341.283691 1819.830566 416.248932 1442.694458 447.356384 6832.10791 483.257202 7785.407227 504.347809 67737.203125 505.350403 34509.101562 506.356689 7431.541992 522.362183 10173.709961 523.369812 2346.752441 540.265442 2802.66626 541.294006 3021.049561 END IONS BEGIN IONS TITLE=CCMSLIB00013579378 PEPMASS=466.315 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Trihydroxylated bile acid (delta mass 57.0218; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579378 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579378 SCANS=357 53.131771 2525.61499 55.054844 36820.746094 57.034325 2578.408447 57.070408 4808.52832 59.049706 5886.098145 67.054611 44313.640625 68.058189 2890.644043 69.070374 19656.613281 70.495018 2925.341553 71.049614 6241.871582 76.03965 291189.59375 79.054558 26626.535156 81.070183 136647.828125 82.073608 4834.92627 83.049347 13976.539062 83.085754 44243.710938 85.065033 95325.328125 91.05439 21247.753906 93.070068 82197.460938 94.073479 4587.039551 95.049019 4134.692383 95.08567 139880.6875 96.089073 4820.70752 97.064941 15778.554688 97.101364 17082.132812 99.044304 32290.054688 99.08049 8332.016602 105.070045 62381.050781 106.073494 4888.135254 107.0784 6097.458496 107.085678 156640.046875 108.011528 18423.226562 108.088974 12454.816406 109.064995 15216.81543 109.101395 120104.953125 110.104485 4845.040039 111.08062 23491.953125 112.076035 6146.679199 114.055061 15135.755859 117.070137 21888.751953 119.085739 77524.484375 121.101334 134541.6875 122.104782 21969.777344 123.04158 6923.652832 123.08075 31485.875 123.116844 37511.917969 124.120224 4137.450195 125.096153 30939.185547 126.022118 828661.5625 126.099998 3915.120605 127.025528 17714.072266 127.075302 3545.163086 128.017593 5683.168457 130.230743 3130.2771 131.085678 62354.199219 132.088699 4980.916016 133.101349 105906.015625 134.10434 6702.996094 135.080826 17293.070312 135.116959 157489.203125 135.577469 3053.2229 136.084335 3632.585938 136.120514 20438.353516 137.060165 4772.042969 137.096405 24186.714844 137.132431 7050.229004 139.112 7355.982422 139.590149 3226.599609 143.085953 28915.03125 145.101288 90212.9375 146.104813 13738.305664 147.080383 5034.352051 147.117004 108278.585938 148.120514 15252.172852 149.096359 33904.945312 149.121414 6195.387695 149.13269 106174.15625 150.098709 3615.941162 150.136307 8187.802734 151.075073 4299.254395 151.111984 32533.626953 152.107513 4066.687256 155.07254 3667.511963 155.085983 21098.746094 156.065811 8155.01709 157.101532 60470.464844 158.081436 206557.0 158.103394 7157.549805 159.084412 14190.825195 159.11705 150798.234375 160.120285 23941.529297 161.097046 6371.632812 161.132828 92660.257812 162.136978 13587.584961 163.112045 37693.800781 163.148163 57307.449219 164.13855 3651.452393 164.151703 13960.723633 165.090851 4613.580078 165.127853 14923.631836 169.100906 27344.738281 171.116821 54562.6875 172.097305 6030.440918 172.121109 3697.749023 173.09729 5658.080566 173.132629 60936.171875 175.112122 28396.433594 175.148331 65745.695312 176.151245 7335.708496 177.127716 77692.054688 177.163467 31023.779297 178.131165 13251.427734 179.143356 5692.155273 181.101578 4442.970703 183.117172 44263.835938 184.097214 12405.391602 185.096481 13378.155273 185.117493 5003.717773 185.132797 65519.949219 186.137009 5881.893066 187.112152 18339.527344 187.148468 69782.273438 188.152328 4207.525391 189.112457 6185.060547 189.127884 25126.841797 189.163849 51315.417969 190.167831 7818.52002 191.143112 32998.964844 192.147079 4161.149414 193.123444 4046.245605 195.116852 17298.027344 197.13237 31665.988281 198.112625 26691.681641 198.136215 3119.504639 199.112808 4315.998535 199.1483 136276.75 200.128922 3620.578369 200.151733 18923.03125 201.164047 65631.382812 202.16748 16922.691406 203.14328 17701.787109 203.179779 38754.109375 204.148376 3551.927246 204.18306 4519.209961 205.159042 15455.006836 207.101837 3679.608887 208.063828 68488.46875 209.132797 269421.71875 210.114532 12512.472656 210.136307 44973.363281 211.148499 71607.992188 212.128082 13730.886719 212.15097 7710.477051 213.131393 5617.597168 213.164124 212380.25 214.167542 34783.246094 215.144272 12591.259766 215.180252 50823.425781 216.182739 21916.511719 217.159454 15064.251953 217.195969 25147.541016 219.175415 6736.371094 222.080017 26643.126953 223.148544 49580.191406 224.128662 20220.859375 224.149948 3879.175049 225.163849 62084.621094 226.167648 8169.285156 227.144089 198386.03125 227.179016 128255.375 228.146927 28444.033203 228.182159 29070.966797 229.159775 40229.167969 229.195709 15765.235352 230.162598 5855.289062 231.17485 28372.044922 231.211075 5262.052734 232.177277 4703.518555 234.079865 4626.932617 236.129181 4519.29248 237.164459 34511.195312 238.145874 5610.336426 238.167465 5729.403809 239.179672 31791.685547 240.18425 6530.392578 241.159851 33553.472656 241.195084 83331.1875 242.16153 5561.997559 242.199234 15641.645508 243.17453 37606.164062 243.211746 13679.503906 244.179092 5198.652832 245.190125 17441.732422 248.096039 5795.018066 249.165314 5089.972656 250.142136 5426.402832 250.16806 5919.744141 251.179214 7804.171387 252.159622 3825.690186 253.195877 18306.667969 254.20134 12830.776367 255.174286 16107.084961 255.210449 18058.96875 257.18988 7560.439941 259.205994 4901.179688 262.111237 4408.432129 263.179382 21362.703125 265.194855 6777.483887 267.212006 3992.212158 274.111359 3994.30835 276.126373 19381.349609 277.194519 16495.582031 278.174194 4267.10498 279.210754 6508.172363 281.190338 14555.155273 281.225372 7032.036133 288.126282 15134.120117 290.142609 17825.414062 293.227295 35821.355469 294.228851 6799.65918 295.20636 26418.972656 295.241943 46858.699219 296.243286 7121.34375 299.275665 4994.37793 302.14209 29245.390625 302.173553 6320.603516 303.145782 5835.583496 304.156677 7176.588867 304.188416 11107.338867 309.22467 5482.329102 309.258545 22427.837891 310.260193 5826.321777 314.760773 4194.979004 316.157776 16485.296875 316.191345 12462.887695 318.206726 11927.647461 319.242065 282856.46875 320.245758 87138.90625 323.27356 135547.75 324.276398 36817.445312 330.173706 17424.751953 337.252533 549782.0 338.256104 154022.453125 340.272125 5467.584961 341.284302 141952.28125 342.287476 34933.878906 344.187408 7234.616699 355.264435 8034.230957 356.190613 5284.761719 357.196198 4405.055176 370.203918 7656.443359 384.221252 6797.437012 394.272522 13648.411133 412.285217 822716.6875 413.288544 275495.34375 430.296204 142263.0 431.299927 58685.507812 447.347382 20313.203125 448.303772 14687.488281 448.359192 4518.164551 449.304352 4999.035156 465.28653 18496.181641 466.299194 246723.453125 467.308014 78129.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013579379 PEPMASS=506.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 129.0264; sirius atomic difference: 5C, 7H, 1N, 1O, 1S; buddy atomic difference: 5C, 7H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579379 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579379 SCANS=358 55.054825 7111.082031 56.998188 811.341125 57.070396 1739.524536 57.566956 784.250671 59.049644 4138.640625 67.05468 8519.014648 69.07029 7570.275879 69.889191 764.068481 71.085808 1690.043823 72.081032 925.017944 74.320679 768.661316 75.026573 4193.251953 75.909073 761.973877 78.175262 872.416687 79.054474 5361.726074 79.277016 740.979309 81.070145 33778.730469 82.073433 2181.000488 83.049301 3358.394775 83.085732 11468.849609 84.718544 854.540771 85.064987 7368.149902 86.096603 9619.709961 87.044167 4309.847656 89.059921 1875.333984 90.389252 784.9729 90.563225 986.007629 91.054268 5404.142578 92.191917 783.75592 93.070038 18591.443359 94.073433 1822.920532 95.082848 1561.825317 95.085716 36364.484375 96.088928 4513.933594 97.064995 4508.67041 97.101364 18458.0 99.044289 849.50708 99.080521 4645.048828 105.070221 16470.660156 106.065247 1385.993774 106.770905 808.408447 107.085815 31616.652344 107.444885 808.191467 108.08905 1171.156616 108.290855 891.917542 109.064987 1127.797241 109.098167 1375.202393 109.10157 29932.326172 110.104721 1329.615356 111.080727 4302.538086 113.096466 1241.892334 117.069778 1149.765381 118.086517 1184.336304 119.086029 21191.060547 120.089279 1311.285278 121.101669 32264.619141 122.104897 3610.867188 123.080498 1516.950073 123.117325 12498.988281 125.096664 8433.060547 126.022491 121789.179688 127.025986 1341.158203 128.018158 3280.458008 129.070206 856.921692 131.085999 7649.765137 132.102448 7777.319824 133.101746 24405.488281 134.105042 1794.769897 135.080856 1034.093506 135.117386 32994.003906 136.120529 2142.677002 137.096375 3031.333252 137.132935 5008.799316 139.112228 1940.767334 143.085983 1309.78418 143.107254 990.870605 145.101669 17897.375 146.104919 1169.60498 147.117386 32618.988281 148.00444 123074.101562 148.120697 3313.116943 149.096497 2094.561768 149.132919 24768.138672 149.999924 4631.027832 150.008148 906.722717 150.136246 1644.171509 151.112015 3599.522461 153.090805 1356.85437 157.101395 1514.204834 159.117203 19800.419922 160.120132 3627.586426 161.132767 37870.871094 161.657852 837.520752 162.136215 4206.477051 163.11232 3247.083984 163.148361 16988.111328 165.091263 7254.94043 165.128006 995.734314 167.106735 2187.280273 169.102081 926.262512 171.116898 3995.286377 173.096283 1390.416016 173.133057 18502.982422 174.135757 1520.260864 175.097275 1472.215698 175.112289 1759.960815 175.148712 29393.042969 176.151566 4635.307617 177.09166 1148.841553 177.127869 5059.549805 177.164047 4822.423828 179.143921 1291.946045 183.117294 2201.591309 184.073517 1948.33606 185.133224 11045.628906 187.112244 4291.538086 187.148941 12487.451172 188.151535 1232.356812 189.127792 1367.306274 189.164459 18800.140625 191.143707 4133.521484 191.179718 1752.89502 193.15889 1238.542236 195.117859 1107.001221 197.096222 1055.313843 197.13356 1826.044434 199.14856 6765.571289 201.127747 1005.114685 201.164688 46028.949219 202.168091 9639.578125 203.107727 1070.230713 203.143616 2025.567139 203.180115 13698.140625 205.122849 1636.938354 205.1595 6796.444336 206.048798 3119.385986 208.064285 7349.974609 209.132721 1045.335815 211.14917 3214.85791 213.12738 903.269592 213.164429 11937.573242 215.143173 1174.426392 215.169937 1844.465088 215.179871 40413.898438 216.183243 7692.615723 217.122803 999.351196 217.158768 2149.843994 217.195129 4544.491211 219.174316 4943.352539 220.079391 4253.483887 222.079712 7233.680664 225.164474 1395.69104 227.179642 5980.036621 228.184174 1091.4646 229.195755 11344.342773 231.174591 5959.580566 233.189774 1991.120483 239.179596 3628.36377 241.195404 6329.316895 243.211044 10778.772461 245.18985 1484.716309 248.09523 4604.61084 250.111267 12820.772461 251.179413 1726.954102 253.195007 4090.684082 255.174438 1001.956604 255.2117 7643.739258 257.227051 6261.288086 258.230652 1008.402588 264.126709 1908.802856 265.195312 1005.630737 267.174744 1255.514282 267.211548 1327.481567 269.226746 1138.924927 271.206055 1531.941895 273.221436 3681.822266 275.03656 1620.130615 283.241852 3260.639404 287.201019 1082.008057 290.142151 1977.7677 290.352722 1231.479004 297.185486 1797.148071 299.236542 1934.88208 302.142853 1987.620483 304.158234 3567.529785 316.158112 4025.031738 318.172821 1535.018433 321.257477 1223.58667 323.274323 6938.538574 330.173645 5821.462891 333.205872 1132.440796 339.268311 1872.384033 339.657959 897.034851 340.24588 993.518188 341.2854 6620.441406 342.172607 3805.045898 344.189972 6405.307129 345.193359 1026.390015 356.18985 8909.214844 357.192383 1470.030884 358.204376 3374.821533 362.28067 1084.542114 363.304504 1963.491333 370.204956 2103.946777 381.315887 25338.791016 382.318146 6087.851562 383.322113 1176.531616 384.220062 3618.3125 396.220612 2001.034912 410.237091 1504.437256 424.252197 4826.930176 425.252808 995.737 430.314514 1235.088379 447.34671 1026.497803 448.321503 1043.346191 465.261108 1079.609863 466.299042 12371.769531 470.362823 1128.880371 471.30658 1087.295898 488.281372 36521.382812 489.284851 9346.737305 490.288788 1215.321045 505.315277 1625.978882 506.292847 5599.11084 506.331451 51373.816406 507.257263 4322.789551 507.294189 4881.611816 507.334625 20086.123047 508.335785 4066.997803 529.599426 1022.102539 END IONS BEGIN IONS TITLE=CCMSLIB00013579380 PEPMASS=466.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 89.0475; sirius atomic difference: 3C, 7H, 1N, 2O; buddy atomic difference: 3C, 7H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579380 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579380 SCANS=359 50.531841 1184.079834 52.78001 1255.595337 55.055149 6433.225586 57.034325 2890.30835 57.070637 2977.123291 57.100487 1099.3927 57.896572 1138.24707 60.045418 1697.47522 60.078739 1423.229004 60.08139 4556.057617 67.05452 20498.3125 69.034164 2664.217285 69.07077 14668.342773 70.306656 1249.097656 71.049995 1637.989502 71.086426 5819.92627 72.081245 1649.599609 74.006683 1427.062012 75.027023 3362.425293 76.040184 9378.999023 79.055168 13528.703125 81.065712 3259.310791 81.07 47938.324219 82.07415 2687.812256 83.049561 4379.353516 83.085663 15088.779297 84.081329 1642.511353 85.029175 2310.891357 85.065704 9907.324219 86.096497 21994.611328 87.044731 2060.167725 88.039749 1434.894287 91.055054 9954.485352 93.069939 35202.179688 94.073761 3134.136719 95.049889 2129.444824 95.085533 72134.007812 96.089905 7226.205566 97.065826 7613.983398 97.102264 11155.958008 98.105476 1432.003784 99.081596 6446.901367 103.167641 1571.607788 104.054276 1616.119507 104.100487 4732.969238 104.106972 85031.742188 105.069969 23257.628906 105.111008 4882.427734 106.066383 1498.529541 106.074158 1999.295654 107.049896 2784.965332 107.085541 48542.207031 108.090157 6889.513184 109.066017 2921.936279 109.10125 45222.792969 110.1054 3113.411377 111.045227 1502.643921 111.080627 13963.489258 111.11795 1632.882935 113.097366 8817.044922 115.04039 7403.214844 117.071373 6240.97168 119.085724 26776.921875 120.082451 2033.927979 120.090065 2249.010498 121.030426 1574.244507 121.065491 2407.947998 121.101379 43982.875 122.098579 1421.723022 122.106155 8647.875 123.080559 11009.910156 123.118431 16412.232422 124.121269 1620.374023 125.001503 5239.316895 125.061409 12500.000977 125.097794 11706.142578 126.013489 6086.119141 126.022102 117521.945312 127.027115 2819.593262 127.112877 2007.032959 128.017914 22399.636719 129.05632 7153.710449 129.070816 2009.362671 130.051895 2160.126465 131.085678 18675.091797 132.090912 1979.10437 132.103592 6491.238281 133.103073 37746.910156 134.106552 2188.243652 135.072601 1475.559082 135.082382 6614.580566 135.11705 41811.511719 136.122284 7834.835449 137.061447 2035.379028 137.098022 7711.148438 137.13475 7626.070801 139.076523 2544.845215 139.113815 5670.895996 141.09166 9730.34375 143.086105 9836.648438 145.101395 40906.117188 146.106583 2406.853027 147.082047 1836.890015 147.116974 45525.691406 148.122375 6717.902344 149.098099 6191.345703 149.132584 33579.988281 150.059219 1364.771851 150.137589 5402.937988 151.077209 1760.123657 151.113678 8817.0 153.092194 3129.566406 153.128845 2095.154541 153.223328 1385.485718 155.087326 2355.711914 155.108154 5188.413086 157.089401 3113.203613 157.101212 17239.724609 159.104523 3263.188477 159.116714 37701.074219 160.122391 6137.432617 161.098282 6286.642578 161.132675 42149.882812 162.023651 8226.063477 162.136124 10337.623047 163.113998 9663.341797 163.148407 19085.105469 164.117294 2997.953613 164.153137 2599.07251 165.093414 9044.052734 165.127777 16300.810547 167.109085 2821.707031 169.10318 5804.525391 171.119461 13757.186523 173.098389 2540.654297 173.132889 25696.527344 174.138535 7357.092285 175.100754 1631.969971 175.114853 6782.967773 175.148438 29544.613281 176.154099 6764.145508 177.127533 14280.250977 177.165375 3187.515381 178.133331 2196.697998 179.109161 2112.553467 179.145538 2984.061279 180.035904 1350.406616 183.11969 8379.415039 184.058273 5560.67334 184.073593 94656.054688 185.080139 3139.001953 185.099655 2167.371094 185.118362 2711.164307 185.132584 18961.414062 186.137634 2648.699219 187.114456 1854.995361 187.148239 26188.423828 188.154999 2417.426025 189.130676 9331.864258 189.164169 22907.328125 190.132263 1405.05127 190.168854 2830.795654 191.143433 10027.363281 193.124451 3116.31665 195.119888 2475.476074 197.13298 9861.094727 198.139771 1463.571167 199.114136 2128.168701 199.148514 27769.544922 200.15451 7408.000977 201.164185 40557.039062 202.167892 17773.724609 203.109268 1777.975586 203.146317 6742.061523 203.181335 14946.889648 204.185593 1394.123901 205.124466 2184.664551 205.161224 2447.025146 207.139984 1473.105835 208.067215 14303.672852 209.069412 5433.259766 209.135559 5200.234863 210.063385 7056.646973 211.148544 11780.442383 212.155212 6469.353027 213.164291 30165.472656 214.171097 6467.540527 215.145554 2364.719482 215.179443 28752.746094 216.186203 15343.472656 217.125809 2101.507568 217.16153 7361.276367 217.19873 1451.174561 219.177307 2387.795654 222.08136 1811.127075 223.150665 2388.931885 225.167313 9461.297852 227.14621 3002.025879 227.179382 17974.296875 228.185745 2583.003174 229.162643 8662.253906 229.198502 6887.109863 230.200775 1681.354004 231.14064 2195.682129 231.177368 5966.156738 233.154922 4444.641113 237.167862 2781.278564 239.181122 11475.30957 240.183807 1825.772949 241.194717 25621.595703 242.202194 8218.270508 243.178299 2523.219238 243.213547 6181.159668 244.217743 2247.505371 245.156586 5915.280762 245.192871 2752.5354 247.171555 5317.878906 251.182724 3376.919189 253.163498 1457.574829 253.168823 1830.707031 253.194946 17724.703125 254.202271 3191.206543 255.21048 21774.564453 256.216278 4749.607422 257.192078 2881.738281 258.195831 1554.023682 259.173676 1773.235229 261.188141 1661.748535 265.181824 4293.692871 267.21405 5606.101562 269.193909 6538.59668 271.205353 37522.859375 272.213165 7026.92627 273.188751 2077.875 273.224213 6814.049316 276.128845 2543.654541 278.125549 2085.461182 281.197693 2244.910645 281.23056 6269.523438 282.231873 1806.9021 285.190491 2682.813965 285.225891 2700.852295 287.205322 6415.727051 288.126678 2062.558838 289.217529 2276.802246 293.228088 2303.780762 297.225006 3168.863281 297.260315 2207.1604 299.204559 6717.630859 299.24118 17687.761719 300.244049 3365.713867 305.214355 5120.754883 313.217712 2327.206299 317.217529 1689.437744 319.237122 2444.828613 321.263641 6404.240723 322.265259 3073.1521 323.271454 14458.780273 324.281403 2187.796387 337.255432 5152.106445 339.238007 1758.720337 339.274719 6438.566406 340.278503 12468.994141 341.281311 10925.699219 342.289764 1967.94397 349.289307 24825.460938 350.299194 6555.998047 351.309082 2138.650879 353.252502 2984.978516 355.262848 46312.210938 359.278778 5827.308594 365.287231 4020.821533 367.299774 29724.925781 368.30957 7282.094238 371.264404 7923.078125 373.274445 13735.941406 377.284424 13825.640625 378.293549 6879.171875 383.300751 5363.649414 385.314087 2798.209229 395.249054 3792.461914 395.295105 87891.1875 396.297607 31553.136719 397.313141 7857.476074 407.331696 2009.187378 412.291992 2486.260986 413.229248 7362.689941 413.305389 201651.171875 414.258423 3361.453613 414.308777 73326.460938 415.319092 10042.454102 431.316437 125345.414062 432.319031 38887.0 433.330719 6384.57666 447.347198 20231.492188 448.295166 3008.683105 448.358063 6127.383301 449.328522 13180.679688 450.333008 3200.767822 465.288147 22248.017578 466.293365 48016.210938 466.359833 7515.892578 467.296967 16831.496094 467.367004 2811.344971 468.303009 2560.556396 END IONS BEGIN IONS TITLE=CCMSLIB00013579381 PEPMASS=468.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579381 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579381 SCANS=360 71.085838 20850.423828 75.044312 51948.242188 75.04837 3561.688721 79.054504 2798.991455 81.070259 9245.407227 83.085739 6043.319336 85.10128 17476.457031 91.054352 1700.444824 93.069878 8499.663086 94.065178 3803.834473 95.085823 11870.029297 97.101257 7175.733887 98.984184 36706.34375 99.116951 1948.704834 100.075928 3039.112061 105.069962 4455.412598 107.085655 7921.110352 108.045097 1745.541626 109.101128 6104.703613 110.060287 16181.417969 111.11673 3414.90625 119.085373 4019.765625 120.043915 2093.903564 121.10099 8822.126953 123.117516 2075.359131 124.015587 3535.959229 128.910721 1981.240479 131.085709 2724.320068 133.101166 7494.155762 135.116913 8489.298828 136.039566 2652.942383 141.89418 1699.861572 142.026413 7337.643555 145.100983 3778.774902 147.091904 14026.708984 147.116913 4101.668457 148.095169 5172.800293 149.13266 6724.879395 155.010376 13435.897461 157.100922 1835.820312 159.116928 6291.128906 161.132309 5088.024414 161.430878 1846.921631 163.111542 2507.883057 163.148727 3685.578125 173.020905 10097.724609 173.131989 3392.982178 175.147034 2434.506104 176.107056 2336.898682 177.127365 7351.79541 187.148026 3541.94751 189.1633 2523.973633 191.143097 3037.318848 192.101807 4458.496094 201.162521 2168.110107 211.146957 3200.064453 213.163269 2048.207764 215.180161 3037.723633 229.157089 1858.765137 231.176254 2253.187988 241.195724 2758.209473 274.178314 2025.880859 282.623108 2112.13916 323.273773 7701.448242 327.325562 17512.167969 339.26825 6603.573242 341.284851 7411.27832 372.877991 2063.805176 391.364594 2043.661255 407.291931 2705.027588 425.302856 29925.185547 432.326263 13509.777344 450.33667 33082.984375 467.361115 2840.120605 468.365997 23233.792969 END IONS BEGIN IONS TITLE=CCMSLIB00013579382 PEPMASS=468.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 91.0422; sirius atomic difference: 6C, 5H, 1N; buddy atomic difference: 6C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579382 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579382 SCANS=361 71.086075 2840.187256 79.054428 13910.371094 80.600052 1892.673096 81.070168 37744.074219 83.085785 14135.553711 85.065186 2525.243896 91.054428 13678.166016 92.049644 4334.97168 93.069977 37872.457031 94.065269 51041.480469 95.049248 3775.708496 95.085617 37359.59375 97.064972 2431.967041 97.101357 5347.626465 98.984344 2779.066162 105.070068 27008.824219 107.07888 3141.010986 107.08567 40433.335938 108.044685 5023.918457 109.101273 28265.707031 110.06015 25540.345703 111.080376 2567.605225 117.069946 4997.16748 119.085693 34727.417969 120.044449 35603.4375 121.101357 37565.371094 123.08049 6712.651367 123.116959 8378.817383 125.096428 6039.120117 131.085678 13873.396484 132.08075 6581.821777 133.092285 3237.890137 133.10144 35014.136719 133.110901 3944.724121 135.080551 3406.187012 135.11676 45388.046875 136.039429 4183.220703 137.096512 4336.215332 137.132492 2251.516846 139.26712 1965.229736 143.085693 5595.419434 145.101196 22549.746094 145.883713 2151.038086 147.116837 31046.785156 148.075241 9744.411133 149.096634 5899.812988 149.132721 29350.296875 151.112473 4051.527832 153.042053 2264.553955 155.010635 4389.397949 157.101227 9927.196289 159.11676 29707.607422 161.095566 2604.169189 161.132523 33060.359375 163.112 6559.510742 163.148468 10935.810547 169.101425 5540.341309 171.116882 8830.495117 173.095917 3137.310547 173.132919 17995.589844 173.329224 2148.305664 175.11171 7063.672363 175.148285 17070.333984 176.092529 3524.383789 176.107132 52345.300781 177.127594 23970.646484 177.163879 5747.538574 183.11676 4656.35791 185.132538 15078.94043 187.11116 2388.723877 187.148544 17388.037109 189.127167 6271.948242 189.163696 10775.649414 190.122482 5488.589844 190.477844 2020.081177 191.142624 10141.085938 192.102631 7214.84375 194.412048 2059.708496 197.13266 7030.801758 199.148056 14426.076172 201.163971 24443.099609 202.122482 4163.635742 203.143112 9019.614258 203.179443 9429.261719 204.138351 3947.759033 205.158768 4781.597656 206.117447 3163.967041 211.148529 21946.033203 213.164352 17683.390625 215.145065 4742.220703 215.179947 33327.890625 216.138214 6172.033691 217.158951 7304.199707 217.194809 4202.80127 218.153931 2291.159424 225.163757 15688.329102 227.179276 12400.220703 229.159027 18741.783203 229.194763 11961.399414 230.153442 3489.448975 231.175049 8638.575195 239.179886 11235.793945 241.194702 6775.64209 242.153397 4916.538086 243.174164 10403.680664 243.212204 5694.368652 245.190811 4795.949707 253.195038 2555.311768 256.168579 2396.736084 257.190491 6017.862793 270.18573 5711.938965 281.227722 3212.680176 284.200897 4033.331543 295.243927 11852.34668 297.221863 9313.955078 297.257935 8219.771484 311.271912 2149.488525 321.257812 56034.496094 322.216827 8589.671875 323.27298 14188.946289 336.23291 4572.081055 339.268555 105454.484375 341.284271 14390.452148 357.280334 2972.861572 414.317047 4743.263184 432.326447 223161.65625 450.336761 72000.664062 468.352844 16734.623047 END IONS BEGIN IONS TITLE=CCMSLIB00013579383 PEPMASS=484.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579383 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579383 SCANS=362 79.052467 79.0 81.069496 99.0 93.071541 120.0 95.085846 183.0 107.084381 190.0 109.101624 173.0 119.086632 218.0 121.101242 83.0 123.118668 97.0 126.021767 139.0 128.041306 103.0 129.045715 94.0 131.08606 103.0 133.100143 287.0 135.115753 226.0 137.131058 134.0 141.045776 308.0 145.099503 195.0 147.119247 152.0 149.133209 100.0 157.100861 212.0 159.115219 161.0 163.146988 133.0 170.078156 105.0 173.133102 104.0 175.147369 171.0 177.164627 252.0 185.038055 157.0 185.132446 126.0 187.146347 290.0 189.165375 211.0 199.148041 243.0 201.161819 138.0 208.064072 104.0 213.161514 206.0 214.169418 99.0 215.178436 98.0 216.080704 1414.0 217.085571 106.0 269.227051 1087.0 270.230774 247.0 323.274353 120.0 324.275391 109.0 341.28479 191.0 383.336975 87.0 384.351349 76.0 466.293213 181.0 467.301147 101.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579384 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 107.0047; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00006680098, TAUROLITHOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579384 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579384 SCANS=363 52.071892 3530.334717 52.159328 3294.160645 55.054321 9971.09375 57.069843 4021.003418 67.054352 20804.09375 69.069885 7153.731445 69.805534 5026.757812 71.322861 2809.460449 79.054016 10839.454102 81.069809 56404.695312 83.08535 12950.438477 85.064705 21087.4375 91.054214 9084.762695 92.151138 2841.255859 93.069923 34086.515625 95.079948 5118.35498 95.085548 50973.808594 96.044411 43076.085938 105.069908 17497.695312 107.085617 42949.636719 108.011337 14615.972656 109.101074 39615.59375 119.085052 18259.119141 121.10099 46470.804688 123.116447 9138.989258 125.09597 5199.245117 126.021805 355081.5625 131.085098 11206.261719 133.101013 24314.445312 135.116608 48625.238281 143.085297 4949.529297 145.101318 19613.240234 147.11705 26257.630859 149.096054 5031.026367 149.132507 39504.914062 151.111893 8164.267578 157.101547 8368.636719 159.11705 17749.832031 161.132401 18560.548828 163.111664 9088.929688 163.1483 23759.132812 171.116516 5550.811523 173.132492 14388.754883 175.147369 17204.765625 177.127151 23057.78125 177.163635 12454.898438 185.131973 6880.978516 187.147415 17732.740234 189.163666 17403.023438 191.142761 12872.258789 197.132675 3629.167725 199.147202 11649.200195 201.16301 10086.599609 203.179428 10739.067383 205.158203 6585.097656 208.06337 26832.744141 213.16394 21040.615234 215.179657 7765.980469 217.158188 6015.825684 217.194809 10648.164062 219.174622 5986.963867 222.078949 12425.352539 227.179123 17496.617188 229.195251 6612.688965 231.174332 5927.883789 231.210251 4005.972412 234.078644 4425.923828 236.095917 3795.084961 239.179688 5503.797852 241.194763 14764.81543 245.189743 6178.195312 248.094864 4472.97168 253.195999 3826.490723 255.210129 4945.206055 257.223389 4247.299316 259.204773 6860.644043 262.109589 6890.390137 267.208405 4331.301758 276.126678 13338.571289 288.127228 8080.787598 290.141968 12516.363281 302.143127 15340.051758 304.157227 11478.219727 316.15802 10210.845703 318.172272 5112.095215 323.273834 88204.351562 330.172913 7994.274414 337.252594 3837.460449 341.284119 112526.085938 344.188019 5620.038574 356.189087 9601.174805 358.204132 4928.383789 370.205414 9695.821289 384.219055 7112.501953 413.304535 30125.808594 431.314789 10786.37793 466.29834 214038.84375 484.297974 6319.770996 END IONS BEGIN IONS TITLE=CCMSLIB00013579385 PEPMASS=491.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579385 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579385 SCANS=364 79.055138 6101.504395 80.055008 1234.344849 81.070076 12674.716797 83.04982 2610.209473 83.085915 3580.717041 85.065437 2525.236084 87.044769 4373.974121 89.06057 7708.61377 90.04776 1038.361206 90.977364 1849.978149 91.055046 5100.228516 93.070801 10723.883789 95.04995 2323.60376 95.08548 18459.466797 97.065895 5986.648438 97.102104 2380.079346 99.044701 1451.58252 99.081009 1975.947754 102.068161 2039.852173 103.038857 8966.181641 103.076012 1110.575562 105.070068 9672.635742 107.085533 12589.8125 109.06601 4517.097168 109.101044 12043.46875 111.081482 4574.547852 111.117432 1219.358032 113.06044 1293.573975 119.086868 10840.408203 121.065384 3309.971924 121.101341 15925.216797 122.105431 1191.200684 123.081863 6311.824219 123.116898 8451.65625 126.874687 1081.53894 127.076355 1244.67395 127.113029 5071.166016 127.79792 1241.53418 131.087036 6657.978027 133.086853 4394.327637 133.102676 10155.931641 135.081833 5602.013672 135.117233 8845.723633 137.097717 2587.323242 137.134109 2005.088135 139.076828 1432.393921 139.112991 1334.433472 143.08699 1884.540771 145.103363 5107.283203 147.082062 2759.059082 147.116989 16533.416016 149.097992 5629.121094 149.133881 5057.265625 151.113663 5064.408691 153.019455 2350.894531 153.092834 1356.533813 157.103409 6069.243164 159.081924 1727.792847 159.118469 6094.37793 161.0979 1687.185303 161.122406 1393.62207 161.134384 7703.634766 163.113144 2267.755615 165.128006 3234.991699 166.088501 1868.983276 167.108261 2361.636719 169.102478 1491.823975 169.16011 1348.817749 171.118866 5248.927734 173.098083 2195.558838 173.134567 5001.556641 175.098541 1728.317017 175.113861 4863.494141 175.137238 1222.471436 175.150742 5503.347656 177.114395 1993.88147 177.129456 1823.636719 177.165436 2327.4375 179.108521 1568.447266 179.146622 1329.737915 183.117905 2006.963013 185.135101 6093.913574 187.149612 3906.080566 189.130005 6059.458984 189.165955 4622.256348 191.181 1581.143555 193.125214 5859.155762 195.102478 1313.610962 197.135056 1468.59314 199.150803 5619.411133 201.129013 1679.268677 201.165283 3429.034424 203.144577 3567.148682 203.182541 1398.856445 205.125977 2306.153564 207.102951 1215.459106 207.141052 4839.213379 211.15094 1839.099854 213.166214 1648.768311 215.182602 2769.268311 217.125198 1551.62915 217.160156 1511.13269 219.141144 1275.672485 227.146118 1555.525391 229.161987 2471.200195 231.141373 1850.730957 233.156097 1325.396729 235.173187 1829.102417 237.18692 1522.815186 247.171814 1654.777466 247.431351 1389.699341 271.174286 1524.897583 283.142242 1267.814209 287.130371 1607.936157 303.201172 1611.266602 323.278473 5580.433105 341.289734 5866.853516 357.211243 1376.603516 359.295319 26583.400391 360.297394 8180.636719 377.30484 11396.960938 378.313568 4340.097168 447.35495 7336.056152 448.358276 2373.746094 457.259247 3984.423584 473.362427 24919.003906 474.37381 6859.068359 487.029419 1490.245972 490.798248 1627.467651 491.24231 4615.792969 491.302063 7057.072266 491.382263 1507.725586 492.302277 1649.074463 493.313507 11476.577148 505.673462 1461.866455 END IONS BEGIN IONS TITLE=CCMSLIB00013579386 PEPMASS=494.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 117.0222; sirius atomic difference: 7C, 3H, 1N, 1O; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579386 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579386 SCANS=365 71.085892 10099.0 79.05452 193337.015625 80.049805 14351.839844 81.070183 671104.4375 83.049301 10509.139648 83.085793 264178.1875 85.065109 44700.472656 89.040199 5743.87793 91.054367 98753.921875 92.049454 8575.620117 93.070099 459218.09375 95.049393 22523.742188 95.085678 701765.875 97.065025 20107.126953 97.101448 76791.328125 99.080788 7632.870117 101.811119 7270.26416 104.107239 8310.549805 105.070068 222378.015625 105.735611 5472.64502 107.085709 638950.6875 108.04451 78021.335938 109.065117 28964.970703 109.101372 537008.625 110.060204 33703.144531 111.080505 32794.953125 111.117195 18737.677734 117.070122 21894.261719 118.539635 6173.838867 119.085693 235804.4375 121.065331 14451.010742 121.101364 668412.375 123.080299 36183.21875 123.117027 180936.546875 125.096428 21806.841797 129.070068 9585.238281 131.085632 115836.070312 131.095566 7222.163574 133.101364 324593.09375 134.024017 7452.583496 135.081375 37641.851562 135.117004 750771.75 136.039551 591995.6875 137.096283 50795.40625 137.132538 47089.238281 139.112061 11600.030273 143.085968 27988.423828 144.093491 8039.03125 145.101486 165695.46875 147.105072 14141.510742 147.117065 306878.46875 149.096603 60148.289062 149.132782 562134.1875 151.112015 88663.796875 151.148727 23011.964844 152.034454 152269.234375 154.050079 463379.0625 157.101166 57406.300781 159.117157 287729.8125 161.096893 13291.685547 161.13266 254151.1875 162.018753 6229.976562 162.053909 7948.615234 163.112015 160614.34375 163.148422 307638.53125 165.127747 39228.050781 165.164368 7689.881348 171.117004 66243.070312 173.132904 137279.28125 174.055557 12307.825195 175.112183 23982.433594 175.148438 143570.796875 177.127731 392418.15625 177.163864 151665.953125 178.05011 10679.772461 179.143448 28472.353516 180.029785 56525.894531 185.132477 67349.601562 187.148438 169616.28125 189.127563 25181.353516 189.164124 213661.25 190.04953 31811.333984 191.143188 162684.90625 191.179932 19405.789062 192.065643 62947.210938 193.159149 14066.642578 197.134262 8059.769043 199.148239 96547.359375 201.164246 96406.445312 203.14328 14443.87793 203.179718 159262.0 204.066711 13023.098633 205.159103 72922.617188 208.060364 46171.292969 211.149948 9983.316406 213.16394 168052.71875 215.179581 94191.554688 217.159668 50991.585938 217.19548 102175.484375 218.081635 321615.625 219.173904 39234.347656 220.097748 19407.738281 222.077209 19280.335938 227.179779 140980.515625 229.195572 45798.375 231.175186 89661.289062 231.210419 51093.160156 232.097015 79194.398438 233.190659 24540.236328 236.092163 478914.78125 239.179749 13355.296875 241.195419 123266.585938 243.211563 44811.226562 244.097137 26478.611328 245.190186 68389.84375 245.228119 18410.625 246.112869 18532.837891 250.107773 166221.203125 253.195831 14430.270508 255.211182 12966.972656 257.22644 8691.961914 258.114136 13677.143555 259.206055 48854.03125 260.128784 12773.319336 262.107819 66635.96875 264.124084 64732.152344 267.211609 36905.34375 271.203888 9178.727539 272.128235 19306.220703 276.123993 53761.207031 278.139801 36828.308594 281.226929 20083.554688 283.242584 7570.630859 286.143707 12996.168945 288.12207 11711.798828 290.138641 62966.742188 292.154907 25729.796875 295.243134 13188.955078 297.257416 62393.417969 299.272797 52459.683594 302.139526 20350.154297 304.154877 139346.8125 306.170227 9253.263672 316.155304 45193.667969 318.170746 101841.765625 323.233856 8417.824219 323.273926 890028.375 330.169983 101955.28125 332.185913 90285.367188 341.284546 943664.875 344.186829 63458.207031 346.202087 41260.15625 358.201996 60916.152344 360.217224 17392.064453 370.201843 17179.302734 372.216766 46811.78125 384.217712 54115.945312 386.233002 36040.65625 398.233307 50754.644531 400.249725 9582.394531 412.250488 69171.117188 424.248566 7268.59668 476.317902 28329.300781 494.327332 2504575.75 495.334015 12597.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013579387 PEPMASS=506.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 129.0264; sirius atomic difference: 5C, 7H, 1N, 1O, 1S; buddy atomic difference: 5C, 7H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579387 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579387 SCANS=366 55.054825 7111.082031 56.998188 811.341125 57.070396 1739.524536 57.566956 784.250671 59.049644 4138.640625 67.05468 8519.014648 69.07029 7570.275879 69.889191 764.068481 71.085808 1690.043823 72.081032 925.017944 74.320679 768.661316 75.026573 4193.251953 75.909073 761.973877 78.175262 872.416687 79.054474 5361.726074 79.277016 740.979309 81.070145 33778.730469 82.073433 2181.000488 83.049301 3358.394775 83.085732 11468.849609 84.718544 854.540771 85.064987 7368.149902 86.096603 9619.709961 87.044167 4309.847656 89.059921 1875.333984 90.389252 784.9729 90.563225 986.007629 91.054268 5404.142578 92.191917 783.75592 93.070038 18591.443359 94.073433 1822.920532 95.082848 1561.825317 95.085716 36364.484375 96.088928 4513.933594 97.064995 4508.67041 97.101364 18458.0 99.044289 849.50708 99.080521 4645.048828 105.070221 16470.660156 106.065247 1385.993774 106.770905 808.408447 107.085815 31616.652344 107.444885 808.191467 108.08905 1171.156616 108.290855 891.917542 109.064987 1127.797241 109.098167 1375.202393 109.10157 29932.326172 110.104721 1329.615356 111.080727 4302.538086 113.096466 1241.892334 117.069778 1149.765381 118.086517 1184.336304 119.086029 21191.060547 120.089279 1311.285278 121.101669 32264.619141 122.104897 3610.867188 123.080498 1516.950073 123.117325 12498.988281 125.096664 8433.060547 126.022491 121789.179688 127.025986 1341.158203 128.018158 3280.458008 129.070206 856.921692 131.085999 7649.765137 132.102448 7777.319824 133.101746 24405.488281 134.105042 1794.769897 135.080856 1034.093506 135.117386 32994.003906 136.120529 2142.677002 137.096375 3031.333252 137.132935 5008.799316 139.112228 1940.767334 143.085983 1309.78418 143.107254 990.870605 145.101669 17897.375 146.104919 1169.60498 147.117386 32618.988281 148.00444 123074.101562 148.120697 3313.116943 149.096497 2094.561768 149.132919 24768.138672 149.999924 4631.027832 150.008148 906.722717 150.136246 1644.171509 151.112015 3599.522461 153.090805 1356.85437 157.101395 1514.204834 159.117203 19800.419922 160.120132 3627.586426 161.132767 37870.871094 161.657852 837.520752 162.136215 4206.477051 163.11232 3247.083984 163.148361 16988.111328 165.091263 7254.94043 165.128006 995.734314 167.106735 2187.280273 169.102081 926.262512 171.116898 3995.286377 173.096283 1390.416016 173.133057 18502.982422 174.135757 1520.260864 175.097275 1472.215698 175.112289 1759.960815 175.148712 29393.042969 176.151566 4635.307617 177.09166 1148.841553 177.127869 5059.549805 177.164047 4822.423828 179.143921 1291.946045 183.117294 2201.591309 184.073517 1948.33606 185.133224 11045.628906 187.112244 4291.538086 187.148941 12487.451172 188.151535 1232.356812 189.127792 1367.306274 189.164459 18800.140625 191.143707 4133.521484 191.179718 1752.89502 193.15889 1238.542236 195.117859 1107.001221 197.096222 1055.313843 197.13356 1826.044434 199.14856 6765.571289 201.127747 1005.114685 201.164688 46028.949219 202.168091 9639.578125 203.107727 1070.230713 203.143616 2025.567139 203.180115 13698.140625 205.122849 1636.938354 205.1595 6796.444336 206.048798 3119.385986 208.064285 7349.974609 209.132721 1045.335815 211.14917 3214.85791 213.12738 903.269592 213.164429 11937.573242 215.143173 1174.426392 215.169937 1844.465088 215.179871 40413.898438 216.183243 7692.615723 217.122803 999.351196 217.158768 2149.843994 217.195129 4544.491211 219.174316 4943.352539 220.079391 4253.483887 222.079712 7233.680664 225.164474 1395.69104 227.179642 5980.036621 228.184174 1091.4646 229.195755 11344.342773 231.174591 5959.580566 233.189774 1991.120483 239.179596 3628.36377 241.195404 6329.316895 243.211044 10778.772461 245.18985 1484.716309 248.09523 4604.61084 250.111267 12820.772461 251.179413 1726.954102 253.195007 4090.684082 255.174438 1001.956604 255.2117 7643.739258 257.227051 6261.288086 258.230652 1008.402588 264.126709 1908.802856 265.195312 1005.630737 267.174744 1255.514282 267.211548 1327.481567 269.226746 1138.924927 271.206055 1531.941895 273.221436 3681.822266 275.03656 1620.130615 283.241852 3260.639404 287.201019 1082.008057 290.142151 1977.7677 290.352722 1231.479004 297.185486 1797.148071 299.236542 1934.88208 302.142853 1987.620483 304.158234 3567.529785 316.158112 4025.031738 318.172821 1535.018433 321.257477 1223.58667 323.274323 6938.538574 330.173645 5821.462891 333.205872 1132.440796 339.268311 1872.384033 339.657959 897.034851 340.24588 993.518188 341.2854 6620.441406 342.172607 3805.045898 344.189972 6405.307129 345.193359 1026.390015 356.18985 8909.214844 357.192383 1470.030884 358.204376 3374.821533 362.28067 1084.542114 363.304504 1963.491333 370.204956 2103.946777 381.315887 25338.791016 382.318146 6087.851562 383.322113 1176.531616 384.220062 3618.3125 396.220612 2001.034912 410.237091 1504.437256 424.252197 4826.930176 425.252808 995.737 430.314514 1235.088379 447.34671 1026.497803 448.321503 1043.346191 465.261108 1079.609863 466.299042 12371.769531 470.362823 1128.880371 471.30658 1087.295898 488.281372 36521.382812 489.284851 9346.737305 490.288788 1215.321045 505.315277 1625.978882 506.292847 5599.11084 506.331451 51373.816406 507.257263 4322.789551 507.294189 4881.611816 507.334625 20086.123047 508.335785 4066.997803 529.599426 1022.102539 END IONS BEGIN IONS TITLE=CCMSLIB00013579388 PEPMASS=512.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 135.0328; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579388 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579388 SCANS=367 71.086182 9592.376953 71.518417 8372.810547 79.054619 152857.71875 80.050003 19523.933594 81.070206 575635.625 83.049515 10539.650391 83.085846 230755.453125 85.065208 52888.496094 91.054276 82663.914062 93.070107 381528.78125 95.049522 21910.580078 95.085747 632628.9375 97.065094 22198.761719 97.101372 77719.445312 99.080498 8942.413086 101.915794 6801.491699 105.070129 203195.921875 107.085739 579386.625 108.044579 52727.484375 109.065117 21984.794922 109.101433 451250.125 110.060303 27172.158203 110.454132 6806.818848 111.080574 55684.714844 111.116844 11602.423828 117.07045 19028.050781 119.085793 223111.6875 121.101402 586971.8125 123.08078 50087.761719 123.117043 138462.953125 125.09639 26680.333984 129.069962 13542.525391 131.085876 99357.398438 133.101379 276853.78125 134.024445 11371.436523 134.989151 7364.323242 135.080841 34334.628906 135.117035 730509.5625 136.039597 491449.1875 137.096558 29487.857422 137.132431 48324.800781 143.08548 35133.585938 145.101517 182088.265625 147.105209 16232.673828 147.117065 334357.0625 149.097 60763.003906 149.132828 524306.75 149.959152 9582.563477 151.111938 58961.277344 151.148636 22951.195312 152.034424 120598.46875 154.05014 374924.5625 157.101196 53916.265625 159.10405 16124.75293 159.117249 291398.0 161.096451 9173.819336 161.132828 240118.59375 162.018936 7836.755859 163.112076 153910.625 163.148361 280833.9375 165.127502 49238.074219 165.164474 8296.433594 171.117111 60059.0625 173.132858 139589.34375 174.05545 10057.111328 175.111938 29371.027344 175.148315 163543.359375 177.127762 380595.71875 177.163971 145561.25 178.050415 11302.894531 179.143509 40733.652344 180.0289 37426.769531 185.132919 59611.664062 187.148483 167701.34375 189.127762 27178.197266 189.164169 186059.265625 190.050049 35887.410156 191.143494 176314.1875 191.179871 26513.912109 192.065826 64777.238281 193.159409 13797.81543 199.148666 69619.078125 201.163971 110728.710938 203.142914 29966.984375 203.179947 130446.101562 204.065643 11699.130859 205.159073 65915.898438 205.196381 10041.993164 208.060608 57761.0 211.14801 10096.811523 213.164261 179677.09375 215.179871 106120.78125 217.159744 50160.058594 217.19548 79229.882812 218.08168 263836.9375 219.175293 39190.382812 220.096252 15398.0 222.076111 15942.782227 227.179916 126486.28125 228.974304 7934.347656 229.195587 53830.582031 231.17482 77460.375 231.210587 49356.71875 232.097275 70618.921875 233.190811 24945.347656 234.112335 12393.818359 236.092255 385223.84375 239.180588 14701.6875 241.195465 110122.117188 243.211533 49090.128906 244.097168 14331.246094 245.19043 61849.070312 245.227005 18174.478516 246.112885 23600.494141 246.83078 7227.452148 250.108322 135347.796875 253.195877 14161.083984 255.211624 13603.200195 257.226166 8061.586426 258.113495 14372.464844 259.206482 46619.066406 262.107697 43649.570312 264.123413 43561.417969 267.211151 33082.183594 272.127045 10594.259766 276.123596 52980.195312 278.139069 37131.996094 281.22702 13162.019531 286.145355 12188.648438 288.124756 14664.415039 290.138855 45491.242188 292.154602 11432.240234 297.258331 65895.46875 299.273438 50824.0625 302.139252 17244.248047 304.155365 112612.515625 316.154541 49031.238281 318.171265 79172.671875 323.273987 856672.4375 330.170227 85582.25 332.185944 68908.453125 341.284729 954720.125 342.287384 10811.80957 344.186127 43701.273438 346.203369 42058.695312 358.201111 53210.578125 360.217529 13874.651367 370.200165 8818.292969 372.219574 44731.554688 384.218048 49072.695312 386.233215 39565.792969 393.362274 8010.012207 398.232544 47245.238281 400.24942 16907.585938 412.250549 64230.121094 438.265167 8661.455078 476.315887 29283.181641 494.327515 2442447.25 495.329224 41955.394531 512.335693 158792.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013579389 PEPMASS=528.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 135.033; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579389 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579389 SCANS=368 74.748184 1996.494629 79.054359 5779.962891 81.069977 16985.511719 83.085655 7978.138672 85.064896 3618.599365 91.054321 5761.949219 93.069908 17915.958984 95.085464 18500.091797 97.101082 3057.280029 105.069977 14139.300781 107.085625 23923.03125 109.064941 3277.672852 109.10128 13732.578125 115.53714 1666.322021 119.085526 20070.050781 121.101128 18692.841797 122.071419 2623.385986 123.116821 4394.606934 125.096161 2236.805664 131.085663 7643.907715 133.101089 19815.183594 135.116852 19484.8125 136.039291 23932.326172 143.085617 2620.960449 144.151657 2064.407227 145.101425 15486.317383 147.116806 20120.564453 149.095596 2525.05542 149.132401 14286.204102 152.03418 5900.721191 154.04985 13944.111328 154.491364 1900.073486 157.101028 4427.622559 159.116531 11850.450195 161.132584 18374.460938 163.112244 2843.635742 163.148071 6610.737305 164.714539 1941.624146 169.101151 4701.061035 171.116455 2686.984375 173.132401 8887.087891 175.111664 3816.470703 175.148254 7732.086914 177.127426 10535.356445 177.163528 2737.539307 180.028778 2331.387939 183.11705 3820.900146 185.13237 6735.770996 187.111755 3203.885254 187.148132 10266.319336 189.127457 4218.396484 189.16394 6497.237305 191.143326 4171.165527 192.065659 3376.553467 197.132187 3258.297363 199.148071 6917.172852 201.163757 15886.572266 203.143555 8059.359863 203.179047 3487.610352 208.060501 4519.75293 211.148148 15888.242188 213.164215 5469.198242 215.179092 19596.730469 217.158707 5945.73291 218.081421 11773.753906 225.163864 8843.717773 227.180038 6117.100098 229.159897 12543.128906 229.19545 8298.586914 231.174316 4953.472656 236.091385 25135.037109 239.179932 2409.485596 241.194763 3907.267822 243.174606 9792.119141 243.210968 4869.388184 250.108459 3192.832031 253.197647 2257.830322 257.190216 4701.497559 262.106873 2645.87085 265.196014 2283.363281 274.249725 2065.001465 276.122864 2686.489746 290.137817 2966.563721 295.241913 4015.875977 297.222137 3538.836914 297.25589 3953.50293 321.257294 21436.072266 330.171143 4119.633301 339.268311 48453.453125 342.170593 2426.625 344.184418 2142.965332 372.21106 2042.419922 382.200073 4698.616699 384.216858 2506.906738 474.294708 2848.791748 492.310913 127461.453125 510.322205 6187.510742 528.334778 3655.759277 END IONS BEGIN IONS TITLE=CCMSLIB00013579390 PEPMASS=715.567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 338.2627; sirius atomic difference: 17C, 38H, 6O; buddy atomic difference: 24C, 34H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579390 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579390 SCANS=369 79.054657 4931.78125 80.318329 1509.195923 81.070206 25700.101562 83.085953 5132.824707 91.054695 2403.20459 93.069939 13705.116211 95.085732 24478.488281 97.065216 3083.980713 99.044662 2266.318604 101.060143 3487.801514 105.070595 6057.804688 107.085747 20859.671875 109.101402 19583.037109 119.08622 5813.431152 121.101311 22060.396484 123.116951 4193.839844 126.871712 1894.383667 129.325867 1960.272095 133.101456 10393.103516 135.117111 33338.429688 135.126907 2535.931641 137.132996 2685.94873 145.101288 3137.430908 147.106216 2058.240723 147.116653 9779.791992 149.132843 26873.720703 151.112411 3511.102783 153.091629 3605.157715 159.116913 4727.765137 161.132355 8538.75293 163.148575 12426.476562 167.108292 2460.492188 175.148911 3916.994385 177.128723 5782.168457 177.164658 6879.803711 181.123001 5202.141113 187.149033 3467.213379 189.16507 7030.881348 191.144913 2289.661621 195.138885 8262.633789 201.164764 2049.041016 203.143539 2775.688965 203.17981 4753.22998 205.159698 4256.477539 209.154343 3546.655518 211.148575 2903.956787 215.181473 3663.99585 217.196701 2967.759033 221.154861 8017.097168 231.176407 2945.82959 235.170029 4489.111328 243.211639 2660.218506 247.170364 3370.063721 249.186279 7264.316895 261.186798 3373.549561 263.201263 3073.991943 275.200592 3857.301514 321.256683 3088.738525 323.275543 4474.909668 334.211334 2045.806763 341.28772 4017.270996 357.279297 67848.023438 359.294922 27264.943359 367.898712 1936.520508 715.571289 3038.895508 748.383118 1961.887085 END IONS BEGIN IONS TITLE=CCMSLIB00013579391 PEPMASS=716.58 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3a-OH] Candidate Monohydroxylated bile acid (delta mass 339.2768; sirius atomic difference: 20C, 37H, 1N, 3O; buddy atomic difference: 20C, 37H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579391 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579391 SCANS=370 76.039642 24406.294922 79.054588 3715.962158 81.07019 15855.40918 83.085846 3955.946289 85.064957 4795.86084 93.070175 8604.496094 95.085724 20037.685547 96.088928 1752.682861 105.070396 5049.889648 107.08567 13486.996094 109.101479 12685.564453 119.085884 5112.869629 121.101357 14710.797852 122.104744 2265.772705 123.116905 4499.47168 131.085739 2621.606689 133.101196 9375.0625 135.117004 17576.328125 136.120453 3730.378906 137.095917 2070.430908 137.132004 3094.551025 145.101379 4128.763672 147.117279 5260.621582 149.132767 15960.731445 150.136292 2262.835205 151.112213 2298.679199 151.149414 1913.324829 158.081375 4580.602539 159.117096 6758.947266 161.132767 8377.193359 163.1129 2697.307373 163.148514 9346.484375 170.635544 1905.252319 173.132935 3375.143066 175.148407 3552.698486 177.128189 5942.68457 177.1642 5843.996094 187.147949 5309.32666 189.1642 6539.601074 191.143204 3001.977295 195.138794 3098.312012 201.163574 2411.12207 203.144714 2117.706299 203.17984 4431.594727 213.164505 8191.802734 215.179749 3708.198486 217.195755 3706.066162 226.144958 2283.484863 227.179733 4201.289062 241.194778 4344.018066 252.159348 3009.205811 267.211884 2003.54834 283.262909 2918.557861 299.259338 3396.997803 323.272705 18111.888672 341.28421 21889.683594 357.279999 16999.287109 358.282623 15109.643555 359.295837 4543.636719 360.297729 4345.199219 416.316895 60797.394531 533.911316 1986.194092 698.476501 2128.919434 END IONS BEGIN IONS TITLE=CCMSLIB00013579392 PEPMASS=450.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 57.0211; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006118582, Glycodeoxycholic acid - 40.0 eV) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579392 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579392 SCANS=371 52.277866 1090.796509 55.054752 6459.800293 57.034073 2775.269287 57.070412 2636.810303 59.049606 1525.165039 65.314842 1465.981812 67.054474 12947.301758 68.555443 1283.090454 69.070084 6821.940918 69.435417 1459.476685 70.065414 3357.463623 71.049278 1956.211914 71.085617 1402.721436 72.0812 2054.657227 76.039452 39295.703125 77.709946 1146.744629 78.957947 1148.714355 79.054108 11055.141602 81.069923 28620.626953 83.049164 50791.570312 83.085587 5974.507812 84.080658 3269.825195 85.064842 9020.543945 86.096405 18137.195312 87.043961 11498.204102 89.05957 12666.948242 91.054321 9822.59668 93.069908 19776.933594 95.085381 32387.183594 97.064781 2041.946289 97.100906 2159.621338 99.079643 1470.575317 101.147346 1537.555786 101.664391 1503.693359 105.069679 17368.900391 107.08535 23252.576172 109.064865 2793.415283 109.101089 23108.253906 110.104912 1559.936523 111.080299 3144.80249 113.059555 1660.68103 117.069862 1621.258179 119.001251 2780.54834 119.085426 27255.292969 120.088509 1401.836426 121.101089 18855.224609 123.080666 1865.164917 123.116631 6911.286133 125.096169 3046.297363 131.070038 1718.639771 131.085938 4995.809082 133.086121 6105.230469 133.100769 22285.865234 135.080719 2172.44751 135.116669 21757.253906 137.096176 1946.385132 137.132614 4936.675293 141.090866 1674.979492 143.085373 1511.697266 145.016571 2243.576172 145.101074 7913.854004 146.987717 1744.740479 147.116699 22846.822266 148.925629 7804.495605 149.096481 2971.619385 149.132248 20559.119141 151.111374 2074.862549 157.101532 1650.02771 158.080917 16597.105469 159.116409 9974.417969 161.094269 1575.991333 161.132416 16624.636719 163.027817 17003.220703 163.111343 2846.800537 163.148087 9323.759766 164.030945 1896.097168 171.11644 1673.057983 171.137756 30262.611328 173.132889 6985.322754 175.112228 1749.853516 175.147903 38034.386719 175.803848 1791.447266 177.112228 2750.225342 177.127533 9556.802734 177.163712 1726.825928 181.037323 2153.574951 183.115845 1788.569946 185.132416 8785.81543 187.147995 6369.955078 189.043274 11458.494141 189.127335 3433.724121 189.163666 8598.640625 191.144073 2491.416504 193.158371 22564.513672 194.162628 1739.15271 199.147263 5251.103027 201.163254 11845.145508 203.142517 7865.270508 203.17984 6005.482422 207.054047 26446.201172 208.058868 4902.573242 211.148636 15201.021484 212.151611 1779.803345 213.164001 8356.625 215.144562 1808.169312 215.179123 26714.429688 217.158722 1953.15271 217.19397 1569.573364 224.126785 2288.214844 225.163239 3288.7771 225.18454 1991.7948 227.179367 6659.383789 229.158752 14014.163086 229.195099 8049.223145 233.069351 59577.78125 234.072891 23111.078125 238.144348 2377.48584 239.16185 2659.766113 239.182343 2121.317871 241.19606 2231.025146 243.173508 6960.909668 243.21199 6160.598145 251.079926 35097.710938 252.082748 11360.186523 252.158859 2528.746582 253.179916 6736.749023 257.189636 5387.052246 277.095062 216537.84375 278.098572 85969.664062 278.129303 1744.776367 278.174805 6071.116211 279.10022 10015.814453 292.188904 1949.153564 293.225494 1774.513428 295.107269 2748.925049 297.257172 1579.786865 304.189301 1658.017944 313.198853 7288.282227 318.206787 1833.767578 321.256805 37576.3125 322.261932 3250.061035 336.784515 1834.115356 339.267944 47604.183594 340.272186 5495.538086 403.199127 10425.995117 404.20401 15628.438477 405.133514 2116.205811 405.206024 1572.66272 414.299866 130830.054688 415.302124 16707.601562 432.3078 1499.802979 447.348114 5469.499023 448.352966 1965.796265 449.253479 1949.198486 451.274414 2445.865723 END IONS BEGIN IONS TITLE=CCMSLIB00013579393 PEPMASS=484.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 91.0419; sirius atomic difference: 6C, 5H, 1N; buddy atomic difference: 6C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579393 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579393 SCANS=372 50.220776 1118.126953 50.724575 1072.081909 51.910503 1122.604126 57.07019 1763.928589 64.704193 1165.537476 67.054878 1366.297607 69.070282 2359.625732 70.484955 1253.866455 79.05423 1611.364136 81.07 7924.425781 85.101227 1152.873413 93.069763 5366.311523 95.085541 9580.974609 105.069672 2172.003174 107.08551 8875.788086 109.101128 6879.530273 110.06002 54496.613281 119.085655 8524.817383 121.101006 6984.061523 123.116745 2139.262695 125.096001 1911.849609 131.085388 1779.266357 133.101074 5977.178711 135.116776 12689.787109 145.100616 5045.425781 147.11702 7807.089844 148.075745 2362.829102 149.095657 1787.219727 149.132446 7405.431152 159.116684 6249.258789 161.132309 6318.642578 163.14772 1716.590576 173.13269 2687.265381 175.148224 2889.369141 177.127151 5737.015625 180.337769 1323.001587 185.132736 2577.667236 187.147324 2769.634277 189.127518 1615.962891 189.163162 2248.489746 192.101593 14933.932617 199.147598 2193.998291 201.164032 6003.791992 203.142715 6290.161621 203.178864 2930.288086 211.147949 11093.324219 213.163773 2865.748291 215.179749 15796.387695 217.158951 2804.750488 225.163727 5435.255371 227.179657 5285.230957 229.158279 12178.120117 229.194977 5777.977539 231.174759 1604.097656 239.177872 1668.658203 241.195084 2128.79126 243.174393 5576.77002 243.211197 1245.078491 257.190002 2776.391846 269.469177 1402.949707 272.165466 1643.50769 295.240753 1830.270752 297.221375 2318.20459 305.872681 1456.548462 313.273163 9413.512695 321.256775 25075.164062 322.26123 3005.59668 339.268311 55104.6875 340.27121 2896.160889 355.073944 1494.581177 448.320038 66698.007812 449.326141 10154.410156 466.333771 3043.181396 484.137787 1743.618408 499.483704 1700.692749 END IONS BEGIN IONS TITLE=CCMSLIB00013579394 PEPMASS=492.371 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Dihydroxylated bile acid - Chenodeoxycholyl-5-aminovalerate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579394 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579394 SCANS=373 53.08234 1160.574951 55.052586 1203.293823 55.055038 4857.234863 56.050179 1674.87915 57.070652 2212.351318 67.055054 7165.97998 69.070641 7758.421875 70.065544 1550.623413 70.314949 1033.495972 71.049767 2213.43042 71.086128 2286.036621 72.081429 3053.15918 77.52079 1322.185059 79.055008 2820.844238 81.069992 20443.742188 83.049683 1840.711304 83.086044 4355.019531 85.065247 3115.912109 86.096848 2078.718018 91.054817 2268.978027 93.069916 11054.818359 95.08551 23840.716797 97.06559 2366.97583 97.101639 3801.572754 98.097664 1238.583374 99.081459 5507.824219 99.439743 1224.480591 100.066422 6289.428223 100.075615 232442.5 101.059616 17275.902344 101.080154 12594.193359 105.070816 5763.824707 107.085556 19401.806641 109.065887 2666.303467 109.101242 20052.101562 110.072105 4447.780273 110.105164 1288.414185 116.071564 1410.061157 118.078697 3448.051514 118.086281 64322.929688 119.087074 10821.533203 120.066864 2125.580811 121.065765 1186.369873 121.101372 15731.27832 123.081467 2562.920898 123.116859 10982.831055 125.097549 6511.580566 126.021927 17910.132812 127.112953 1669.987549 131.087372 6081.540527 133.101364 14165.048828 135.081604 1850.167847 135.11702 18801.945312 137.060654 1684.834961 137.09787 2998.708252 137.133423 2588.200684 138.534744 1215.443604 143.108398 1494.883911 144.767563 1274.2146 145.10289 8791.658203 147.081314 1713.770386 147.116806 13643.924805 148.005264 1216.545654 149.061264 1374.214722 149.096252 17378.355469 149.134293 10859.822266 151.07663 2220.954834 151.112228 2154.9729 153.092911 1220.369507 154.148773 1557.363647 157.102768 4197.280273 159.119049 10658.620117 160.121323 1517.644531 161.097656 2487.410156 161.132477 13442.959961 162.137589 2370.354492 163.076645 1423.726929 163.112732 3794.099365 163.149551 4546.275879 165.091141 19094.849609 166.086807 1458.121704 167.07251 1926.693726 169.103668 1850.790283 171.105133 1562.270508 171.119308 5773.385254 173.097092 2054.873779 173.135117 8411.77832 175.077957 1927.15686 175.113388 1751.561279 175.148315 9622.049805 177.129059 5163.696289 177.165588 2696.733887 179.070114 15695.796875 179.108566 1448.970947 183.119125 2754.33374 184.076233 8428.369141 185.134506 4620.986816 187.113907 2576.661377 187.151154 7051.456055 189.1297 6193.071777 189.166702 4655.047852 191.145279 1918.125 195.140121 1606.069092 197.133804 4270.225586 199.11525 1578.871338 199.150131 3034.146484 200.128723 23360.349609 201.132217 2215.484375 201.164154 9731.089844 203.109894 2876.031738 203.144821 2293.102539 203.181671 4430.790527 205.124512 2696.394531 209.132233 9891.442383 211.148361 9312.472656 212.153778 1879.163818 213.129837 1748.705933 213.167374 5249.217285 215.146896 2031.317993 215.179611 17766.001953 216.184845 2423.062256 217.162445 1701.479492 217.197311 1487.06189 225.166748 6146.361328 227.183197 6462.354492 229.158676 9316.962891 229.198303 9015.905273 230.163589 1624.551025 231.176193 2499.452881 239.181351 1896.340576 243.178589 6003.58252 243.214264 6693.756836 254.178802 1498.779053 257.190155 1518.92395 295.211609 1630.911011 295.24469 1517.378174 297.225159 2210.761963 321.225098 2524.937988 321.258118 16586.341797 322.265289 2227.494873 333.225739 1876.270142 339.23172 2114.712891 339.267944 23879.306641 340.277283 6339.994629 421.318787 1510.894897 438.34314 2048.060059 439.329102 2419.733154 447.354309 7858.237793 448.358063 1544.873291 456.347321 146418.46875 457.350525 52966.949219 458.360138 5388.361816 474.358276 35751.515625 475.360962 11285.375977 476.367462 1730.137085 492.369995 10857.666016 493.275604 22885.279297 493.383118 2354.148193 494.28717 2448.68457 END IONS BEGIN IONS TITLE=CCMSLIB00013579395 PEPMASS=492.371 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Dihydroxylated bile acid - Chenodeoxycholyl-5-aminovalerate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579395 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579395 SCANS=374 53.08234 1160.574951 55.052586 1203.293823 55.055038 4857.234863 56.050179 1674.87915 57.070652 2212.351318 67.055054 7165.97998 69.070641 7758.421875 70.065544 1550.623413 70.314949 1033.495972 71.049767 2213.43042 71.086128 2286.036621 72.081429 3053.15918 77.52079 1322.185059 79.055008 2820.844238 81.069992 20443.742188 83.049683 1840.711304 83.086044 4355.019531 85.065247 3115.912109 86.096848 2078.718018 91.054817 2268.978027 93.069916 11054.818359 95.08551 23840.716797 97.06559 2366.97583 97.101639 3801.572754 98.097664 1238.583374 99.081459 5507.824219 99.439743 1224.480591 100.066422 6289.428223 100.075615 232442.5 101.059616 17275.902344 101.080154 12594.193359 105.070816 5763.824707 107.085556 19401.806641 109.065887 2666.303467 109.101242 20052.101562 110.072105 4447.780273 110.105164 1288.414185 116.071564 1410.061157 118.078697 3448.051514 118.086281 64322.929688 119.087074 10821.533203 120.066864 2125.580811 121.065765 1186.369873 121.101372 15731.27832 123.081467 2562.920898 123.116859 10982.831055 125.097549 6511.580566 126.021927 17910.132812 127.112953 1669.987549 131.087372 6081.540527 133.101364 14165.048828 135.081604 1850.167847 135.11702 18801.945312 137.060654 1684.834961 137.09787 2998.708252 137.133423 2588.200684 138.534744 1215.443604 143.108398 1494.883911 144.767563 1274.2146 145.10289 8791.658203 147.081314 1713.770386 147.116806 13643.924805 148.005264 1216.545654 149.061264 1374.214722 149.096252 17378.355469 149.134293 10859.822266 151.07663 2220.954834 151.112228 2154.9729 153.092911 1220.369507 154.148773 1557.363647 157.102768 4197.280273 159.119049 10658.620117 160.121323 1517.644531 161.097656 2487.410156 161.132477 13442.959961 162.137589 2370.354492 163.076645 1423.726929 163.112732 3794.099365 163.149551 4546.275879 165.091141 19094.849609 166.086807 1458.121704 167.07251 1926.693726 169.103668 1850.790283 171.105133 1562.270508 171.119308 5773.385254 173.097092 2054.873779 173.135117 8411.77832 175.077957 1927.15686 175.113388 1751.561279 175.148315 9622.049805 177.129059 5163.696289 177.165588 2696.733887 179.070114 15695.796875 179.108566 1448.970947 183.119125 2754.33374 184.076233 8428.369141 185.134506 4620.986816 187.113907 2576.661377 187.151154 7051.456055 189.1297 6193.071777 189.166702 4655.047852 191.145279 1918.125 195.140121 1606.069092 197.133804 4270.225586 199.11525 1578.871338 199.150131 3034.146484 200.128723 23360.349609 201.132217 2215.484375 201.164154 9731.089844 203.109894 2876.031738 203.144821 2293.102539 203.181671 4430.790527 205.124512 2696.394531 209.132233 9891.442383 211.148361 9312.472656 212.153778 1879.163818 213.129837 1748.705933 213.167374 5249.217285 215.146896 2031.317993 215.179611 17766.001953 216.184845 2423.062256 217.162445 1701.479492 217.197311 1487.06189 225.166748 6146.361328 227.183197 6462.354492 229.158676 9316.962891 229.198303 9015.905273 230.163589 1624.551025 231.176193 2499.452881 239.181351 1896.340576 243.178589 6003.58252 243.214264 6693.756836 254.178802 1498.779053 257.190155 1518.92395 295.211609 1630.911011 295.24469 1517.378174 297.225159 2210.761963 321.225098 2524.937988 321.258118 16586.341797 322.265289 2227.494873 333.225739 1876.270142 339.23172 2114.712891 339.267944 23879.306641 340.277283 6339.994629 421.318787 1510.894897 438.34314 2048.060059 439.329102 2419.733154 447.354309 7858.237793 448.358063 1544.873291 456.347321 146418.46875 457.350525 52966.949219 458.360138 5388.361816 474.358276 35751.515625 475.360962 11285.375977 476.367462 1730.137085 492.369995 10857.666016 493.275604 22885.279297 493.383118 2354.148193 494.28717 2448.68457 END IONS BEGIN IONS TITLE=CCMSLIB00013579396 PEPMASS=500.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 107.0046; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00006114525, Taurodeoxycholic acid - 40.0 eV) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579396 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579396 SCANS=375 54.29697 679.520996 55.054821 3197.731689 55.886852 684.235291 56.80043 664.481018 57.070393 699.123657 59.049709 1552.100586 60.081303 3395.279053 62.060497 7360.566895 67.054657 8631.963867 69.07019 6174.223145 70.065475 2100.70874 72.081123 1208.014038 73.461693 701.475159 74.071777 905.622314 79.054596 5871.935059 81.070152 15269.889648 83.049339 1082.99353 83.085846 4355.141113 84.044731 895.539673 84.080872 7118.574707 85.028679 6384.20752 85.064987 5700.472168 86.096687 4737.646973 87.044243 834.053406 91.054398 7106.961426 93.070099 11284.327148 95.049583 1169.728882 95.085716 12002.955078 97.065094 3150.783691 97.101501 4040.747559 99.080368 1288.665771 104.107262 4840.710449 105.070244 10715.774414 107.049194 987.843262 107.085869 19753.429688 108.011703 985.025452 108.089279 996.621521 108.458443 707.683899 109.065193 4439.903809 109.101578 13301.679688 110.07164 11589.953125 111.080833 1682.349609 114.066757 3569.886963 117.070213 1763.275879 117.091576 1227.251709 118.086647 8383.783203 119.086037 9459.461914 120.081474 1335.981689 121.065186 3969.248291 121.101624 15279.482422 122.105095 1552.111816 123.080902 1956.244385 123.117195 4563.461914 125.096588 3491.10083 126.022461 61872.691406 127.025909 1307.358154 129.070221 1702.065186 130.050507 1032.164185 131.086182 5074.253418 133.086868 1028.31543 133.101883 12680.027344 134.104919 1561.811646 135.044739 1083.242798 135.080902 3490.797363 135.117386 13507.816406 136.063187 858.517883 136.12088 1460.110474 137.0466 4221.765137 137.060272 1076.189697 137.096893 3307.490723 137.133118 933.960876 139.050659 1168.744629 139.112473 905.676025 141.152985 871.143677 142.027039 3996.304932 143.085938 4048.688232 144.102371 1002.723694 145.101791 8446.238281 147.117355 13875.454102 149.096436 5342.079102 149.13295 12417.873047 150.13652 1253.753906 151.075943 1564.71228 153.056015 974.650085 153.12767 931.969116 156.076981 5998.862305 157.101562 5115.566895 158.104767 1008.820129 159.117126 12477.185547 160.12059 1148.85083 161.096558 2001.414185 161.132706 14611.936523 162.128067 936.8526 162.13591 2060.429688 163.111877 4053.140381 163.14859 4766.175781 165.091461 1154.581665 169.101578 4444.221191 171.117371 3999.031982 173.133255 6700.150391 175.112793 2977.18335 175.11972 1527.190186 175.148819 10320.06543 177.055145 3020.345215 177.127869 6444.841309 177.164322 1131.916504 179.143021 1029.98291 183.117645 3302.912842 184.074326 4278.893555 185.096893 1641.0896 185.118164 860.750671 185.133301 6995.224121 187.112396 1343.570801 187.148972 6624.896973 189.12825 4528.357422 189.164932 6747.358887 191.143661 1683.160645 194.050293 919.391357 197.133286 3776.672852 199.149155 6066.487793 201.165009 8428.871094 203.143509 4285.598633 203.180008 1762.872192 205.122742 1542.677368 207.415268 1065.207886 208.064636 15607.327148 209.132767 1781.54834 211.148605 8291.518555 212.152252 1525.192139 213.164688 5086.291504 215.143417 1220.305542 215.179825 15246.862305 216.183197 4194.844727 217.158844 3540.624756 217.19548 1560.093872 222.079895 2034.574097 223.148697 1053.487305 225.164124 4354.51123 227.179825 4635.026855 228.047882 1847.419678 229.158829 10749.433594 229.19545 5555.009277 230.162628 1070.297974 230.19838 987.594666 230.847763 815.662903 231.13887 1162.439575 231.175018 1360.332642 231.593231 860.955933 233.153961 941.540527 239.179703 1712.624023 241.195541 1829.233887 243.175018 5924.987793 243.211319 4475.133301 245.190781 1143.856445 248.096405 1435.562256 253.195221 1391.7323 257.190308 1705.25769 258.19278 819.628052 262.110992 1527.083008 272.03772 1451.807129 274.111145 1486.979004 288.126617 1771.908813 297.222321 1076.50415 302.142181 2058.734131 303.820953 1048.105835 311.274109 1071.017944 314.141785 3128.163574 316.158325 1833.767456 316.592041 896.839844 317.428162 970.379883 320.25882 1335.281128 321.258301 14186.339844 322.26236 3431.717773 325.101013 3732.69873 328.157745 3262.244385 338.269562 3590.79541 339.268951 25986.335938 340.272491 9892.487305 340.290009 1130.710327 342.173553 1442.609131 354.173828 4101.893555 356.189758 1404.997192 368.189911 1700.317017 382.203735 3667.249268 429.302399 1090.073242 464.28363 87961.257812 465.252808 1307.828613 465.286743 33654.617188 466.285309 1977.8927 482.295685 1369.077515 486.479523 917.879272 498.334656 1056.066772 499.305176 1020.253174 499.375183 10306.423828 500.267395 1337.152222 500.309967 7591.676758 500.342957 1207.746948 500.37796 5697.290527 501.246826 1700.16394 501.31427 5039.943848 502.286133 1351.824951 502.323853 1296.886963 END IONS BEGIN IONS TITLE=CCMSLIB00013579397 PEPMASS=500.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 107.0046; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00006114525, Taurodeoxycholic acid - 40.0 eV) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579397 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579397 SCANS=376 54.29697 679.520996 55.054821 3197.731689 55.886852 684.235291 56.80043 664.481018 57.070393 699.123657 59.049709 1552.100586 60.081303 3395.279053 62.060497 7360.566895 67.054657 8631.963867 69.07019 6174.223145 70.065475 2100.70874 72.081123 1208.014038 73.461693 701.475159 74.071777 905.622314 79.054596 5871.935059 81.070152 15269.889648 83.049339 1082.99353 83.085846 4355.141113 84.044731 895.539673 84.080872 7118.574707 85.028679 6384.20752 85.064987 5700.472168 86.096687 4737.646973 87.044243 834.053406 91.054398 7106.961426 93.070099 11284.327148 95.049583 1169.728882 95.085716 12002.955078 97.065094 3150.783691 97.101501 4040.747559 99.080368 1288.665771 104.107262 4840.710449 105.070244 10715.774414 107.049194 987.843262 107.085869 19753.429688 108.011703 985.025452 108.089279 996.621521 108.458443 707.683899 109.065193 4439.903809 109.101578 13301.679688 110.07164 11589.953125 111.080833 1682.349609 114.066757 3569.886963 117.070213 1763.275879 117.091576 1227.251709 118.086647 8383.783203 119.086037 9459.461914 120.081474 1335.981689 121.065186 3969.248291 121.101624 15279.482422 122.105095 1552.111816 123.080902 1956.244385 123.117195 4563.461914 125.096588 3491.10083 126.022461 61872.691406 127.025909 1307.358154 129.070221 1702.065186 130.050507 1032.164185 131.086182 5074.253418 133.086868 1028.31543 133.101883 12680.027344 134.104919 1561.811646 135.044739 1083.242798 135.080902 3490.797363 135.117386 13507.816406 136.063187 858.517883 136.12088 1460.110474 137.0466 4221.765137 137.060272 1076.189697 137.096893 3307.490723 137.133118 933.960876 139.050659 1168.744629 139.112473 905.676025 141.152985 871.143677 142.027039 3996.304932 143.085938 4048.688232 144.102371 1002.723694 145.101791 8446.238281 147.117355 13875.454102 149.096436 5342.079102 149.13295 12417.873047 150.13652 1253.753906 151.075943 1564.71228 153.056015 974.650085 153.12767 931.969116 156.076981 5998.862305 157.101562 5115.566895 158.104767 1008.820129 159.117126 12477.185547 160.12059 1148.85083 161.096558 2001.414185 161.132706 14611.936523 162.128067 936.8526 162.13591 2060.429688 163.111877 4053.140381 163.14859 4766.175781 165.091461 1154.581665 169.101578 4444.221191 171.117371 3999.031982 173.133255 6700.150391 175.112793 2977.18335 175.11972 1527.190186 175.148819 10320.06543 177.055145 3020.345215 177.127869 6444.841309 177.164322 1131.916504 179.143021 1029.98291 183.117645 3302.912842 184.074326 4278.893555 185.096893 1641.0896 185.118164 860.750671 185.133301 6995.224121 187.112396 1343.570801 187.148972 6624.896973 189.12825 4528.357422 189.164932 6747.358887 191.143661 1683.160645 194.050293 919.391357 197.133286 3776.672852 199.149155 6066.487793 201.165009 8428.871094 203.143509 4285.598633 203.180008 1762.872192 205.122742 1542.677368 207.415268 1065.207886 208.064636 15607.327148 209.132767 1781.54834 211.148605 8291.518555 212.152252 1525.192139 213.164688 5086.291504 215.143417 1220.305542 215.179825 15246.862305 216.183197 4194.844727 217.158844 3540.624756 217.19548 1560.093872 222.079895 2034.574097 223.148697 1053.487305 225.164124 4354.51123 227.179825 4635.026855 228.047882 1847.419678 229.158829 10749.433594 229.19545 5555.009277 230.162628 1070.297974 230.19838 987.594666 230.847763 815.662903 231.13887 1162.439575 231.175018 1360.332642 231.593231 860.955933 233.153961 941.540527 239.179703 1712.624023 241.195541 1829.233887 243.175018 5924.987793 243.211319 4475.133301 245.190781 1143.856445 248.096405 1435.562256 253.195221 1391.7323 257.190308 1705.25769 258.19278 819.628052 262.110992 1527.083008 272.03772 1451.807129 274.111145 1486.979004 288.126617 1771.908813 297.222321 1076.50415 302.142181 2058.734131 303.820953 1048.105835 311.274109 1071.017944 314.141785 3128.163574 316.158325 1833.767456 316.592041 896.839844 317.428162 970.379883 320.25882 1335.281128 321.258301 14186.339844 322.26236 3431.717773 325.101013 3732.69873 328.157745 3262.244385 338.269562 3590.79541 339.268951 25986.335938 340.272491 9892.487305 340.290009 1130.710327 342.173553 1442.609131 354.173828 4101.893555 356.189758 1404.997192 368.189911 1700.317017 382.203735 3667.249268 429.302399 1090.073242 464.28363 87961.257812 465.252808 1307.828613 465.286743 33654.617188 466.285309 1977.8927 482.295685 1369.077515 486.479523 917.879272 498.334656 1056.066772 499.305176 1020.253174 499.375183 10306.423828 500.267395 1337.152222 500.309967 7591.676758 500.342957 1207.746948 500.37796 5697.290527 501.246826 1700.16394 501.31427 5039.943848 502.286133 1351.824951 502.323853 1296.886963 END IONS BEGIN IONS TITLE=CCMSLIB00013579398 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579398 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579398 SCANS=377 105.068871 81.0 126.022484 276.0 187.148376 76.0 199.146713 92.0 208.065674 128.0 209.130112 126.0 211.153122 107.0 213.165619 169.0 223.152878 103.0 225.164688 94.0 227.141525 252.0 227.176697 91.0 248.095352 77.0 293.226654 78.0 319.242218 191.0 337.253662 455.0 338.259918 143.0 354.167999 101.0 462.266022 995.0 463.270172 307.0 464.270844 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579399 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579399 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579399 SCANS=378 55.018494 1151.994019 55.054924 2561.783936 56.050156 1209.681885 57.034214 1384.860229 67.054993 2734.847656 69.070625 5164.92627 70.065437 10334.966797 71.043373 960.967407 71.049644 1204.91272 72.081085 10320.557617 74.060616 1585.453003 79.055084 4688.060547 81.034111 2597.946533 81.069946 11536.300781 82.066032 1432.994141 82.592224 1268.478027 83.049919 2074.632568 83.085838 3295.434814 84.045113 1375.519165 84.081573 10809.527344 85.029381 1366.221802 85.065544 5179.584961 86.060524 1223.793579 86.096481 19194.875 91.050201 1058.694214 91.055183 6877.331055 93.069878 9682.958008 95.050186 5632.893555 95.06118 4299.481934 95.085457 14515.650391 97.065544 2654.926514 97.102272 1376.547974 99.044617 1476.51123 99.081024 2730.906738 104.108284 1564.286011 105.069969 11511.46875 107.04982 2917.190918 107.085754 12484.500977 108.089828 1435.957153 109.065872 7584.128906 109.102463 7147.273438 110.071365 40190.113281 111.081512 2072.237793 112.087662 1803.127808 112.439445 1233.606201 113.060776 1263.546509 114.067497 4525.681152 116.072014 6640.206055 117.070923 1491.353394 119.085823 12638.129883 120.082344 6975.358887 121.065964 4660.930176 121.102776 10431.208984 123.045433 4675.688965 123.081787 6490.333496 123.118202 2287.979492 124.041138 17965.654297 124.680725 1199.249512 125.044106 1517.497925 125.097588 4854.833984 126.022041 27378.023438 126.056358 1902.491577 126.092468 2631.468994 128.108276 1601.277954 129.103485 1311.569336 130.050644 1412.07666 130.087692 2234.790771 131.086929 6748.038086 132.103821 2045.362305 133.102814 7296.780762 134.106277 1508.55188 135.08139 3624.028076 135.118393 7439.208008 137.047348 2380.541016 137.061539 2249.909912 137.097122 2518.510742 139.052307 1537.727173 139.076599 1335.060547 139.112686 1762.983154 142.027496 4268.199219 143.086472 1457.792603 143.107895 1308.217651 144.081757 4492.831055 145.101105 9303.700195 147.08197 2544.194336 147.117249 10232.908203 149.061096 2632.875244 149.098175 6345.159668 149.134476 2942.899658 151.113434 2896.497559 152.071594 1411.76001 155.087524 1842.835571 155.108658 1413.451904 156.076691 39250.542969 157.083176 1912.96106 157.103134 7831.773438 159.116638 13300.34375 160.121887 2382.398926 161.097061 2310.168701 161.134048 6644.253418 163.114105 4996.807617 165.057114 1599.995972 165.092621 1852.442383 165.128357 1415.146606 166.087189 4195.760254 168.081192 1450.656616 168.103821 1472.693604 169.10318 5439.482422 171.119141 5924.169922 173.09613 1841.914307 173.134247 6325.529297 174.137558 1303.365479 175.113724 1811.654175 175.149597 1631.925415 177.093567 1925.278442 177.128906 2084.761719 180.104416 8306.928711 183.104172 2239.417725 183.119492 6816.925781 184.076141 8040.008789 185.134644 5184.96875 187.113174 2807.821045 187.149261 4121.112793 189.129517 2471.009033 189.166611 2042.156372 191.109207 2292.785645 191.146042 2035.501221 193.123001 1466.417847 194.084305 2534.553223 197.134598 2343.585693 197.58902 1266.941162 199.113983 2565.012207 199.150848 6349.028809 201.165878 1591.913452 203.14502 1892.954956 208.06691 5477.855957 209.136124 8374.305664 211.150848 2408.422363 213.130188 1756.04187 213.166656 5897.554199 214.169708 2086.900635 215.145096 1606.853394 217.161057 1577.891357 219.177063 4981.65918 225.16713 2618.060303 226.034592 1350.477417 227.142639 8457.738281 229.1604 2561.08667 237.165985 2044.233276 241.19812 1576.684448 243.154144 1352.074707 273.185822 1496.131714 308.167816 1675.238281 309.167816 1354.878296 319.247192 7374.990723 336.244904 2196.25415 337.252197 15553.191406 338.260925 6645.847168 368.157623 1295.774902 382.205353 1856.400024 384.376129 1307.841064 393.153778 4863.899414 406.281555 1303.361206 416.257904 1577.711304 436.319824 1306.305176 447.209167 1473.50647 447.349487 4427.55127 448.356842 1349.39209 462.267059 18062.255859 463.27478 10397.349609 470.30722 2019.484863 479.297577 1630.77124 480.290222 5890.140137 481.299286 1971.352661 498.304016 2040.61438 499.302734 1904.347046 515.292786 19318.314453 516.297668 40191.242188 517.303406 31089.396484 518.315125 12652.510742 END IONS BEGIN IONS TITLE=CCMSLIB00013579400 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579400 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579400 SCANS=379 51.881268 2427.39624 52.138954 2271.669189 53.187988 2444.462891 53.966656 2176.797363 67.168175 2138.374512 70.73967 2292.709229 74.634911 2146.41626 77.679008 2718.110596 121.101746 3224.257324 126.02182 25419.400391 130.040802 2630.716064 159.117126 4577.132324 199.148972 6021.57666 208.063889 7160.867188 209.132446 14078.635742 211.150146 3537.729248 213.163666 4583.851074 223.147507 2955.889893 227.143661 11861.238281 227.181396 3050.642822 241.158051 3313.581787 241.195129 3505.593994 298.686218 3400.909912 311.546875 2595.424561 319.241028 17513.613281 337.25354 26685.740234 462.266937 27103.96875 END IONS BEGIN IONS TITLE=CCMSLIB00013579401 PEPMASS=482.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 72.9981; sirius atomic difference: 5C, -1H, 1N; buddy atomic difference: 2C, 3H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579401 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579401 SCANS=380 70.065918 8883.791992 72.081459 2769.610352 72.9077 1673.617188 75.669113 1890.924072 81.070213 2443.479492 84.081543 2019.001709 85.065407 3955.209961 86.096977 5955.29834 91.896782 2596.200684 92.016998 10617.160156 95.086159 2083.669434 102.520088 2462.486816 110.02739 30836.210938 110.071472 2192.206543 116.071266 2584.918213 120.081001 3256.50708 135.117035 3207.682373 145.101822 2359.490234 147.115875 3116.007812 159.116714 5986.073242 161.132172 3674.444092 173.132309 2530.960693 183.209381 2082.304443 189.326904 1729.952026 199.148071 2429.197266 209.132721 3430.818359 211.147934 3071.633789 213.163513 3724.423096 229.156158 2219.154541 249.315887 1930.063477 263.176666 2000.172119 302.092743 2656.71582 309.25647 6123.816895 319.243073 8265.328125 337.252747 16956.642578 355.260223 12656.987305 368.566895 2151.989014 446.272003 11297.271484 464.283417 5494.311523 482.291168 11862.782227 503.930786 2186.310303 END IONS BEGIN IONS TITLE=CCMSLIB00013579402 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0217; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579402 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579402 SCANS=381 76.039993 616051.1875 77.0364 13447.273438 77.043282 89371.757812 78.044182 55602.734375 79.054466 36370.976562 80.057861 22611.871094 80.63868 8311.298828 81.070496 103236.140625 82.073814 55297.285156 83.049622 10739.675781 83.076668 8215.037109 83.085854 20464.488281 84.089066 10592.010742 85.065315 90990.15625 86.068626 49087.5 86.097237 48380.050781 91.054298 29033.0 92.057541 21432.662109 93.070404 80500.148438 93.488754 15612.010742 93.494087 16111.639648 94.073715 42996.777344 95.048996 9759.953125 95.086159 100849.765625 96.089241 45333.089844 97.092751 12809.371094 97.101273 17642.677734 98.060081 13721.613281 99.080826 14296.756836 105.070358 115789.015625 106.073769 63790.777344 107.078033 12228.9375 107.085823 152702.6875 108.082397 12092.636719 108.089371 79439.429688 109.095634 8209.861328 109.101692 82897.601562 110.104553 51312.3125 111.079872 15310.176758 111.107613 11411.572266 112.075653 23876.945312 113.078751 15173.458984 114.054672 25663.951172 115.058403 20850.572266 117.069603 25790.232422 118.073128 10673.765625 119.085655 117870.515625 120.081566 10988.086914 120.089081 66010.171875 121.092621 23251.722656 121.100975 90870.046875 122.105049 64268.824219 123.080772 51604.570312 123.087845 12633.454102 123.108658 11631.040039 123.116837 47017.117188 124.083496 31561.195312 124.120102 24252.433594 125.096039 23654.679688 131.085648 89648.945312 132.088806 56289.179688 133.092758 15838.537109 133.101181 98058.710938 134.104782 81858.75 135.080887 15514.905273 135.107971 18397.425781 135.116562 55814.710938 136.120331 58753.039062 137.095703 34806.101562 138.099716 17295.144531 138.12912 9625.505859 143.085403 55890.859375 144.088547 37809.78125 145.101456 111013.742188 146.104843 77990.203125 147.10704 27794.044922 147.117355 102444.289062 148.120239 82436.835938 149.095398 33400.496094 149.122665 21394.744141 149.133011 22466.878906 150.099121 29841.056641 150.135178 22634.9375 152.106415 19384.164062 153.110519 22692.048828 154.112442 9765.298828 155.085327 19306.449219 155.20932 8107.30127 156.064987 27701.496094 156.088638 23505.455078 157.069427 16083.647461 157.101547 115810.226562 158.081329 353499.8125 158.104065 108603.984375 159.0849 203080.6875 159.117584 159578.109375 160.086319 99882.257812 160.10791 11865.693359 160.120255 156704.609375 161.122101 36282.640625 161.13443 66818.75 162.135376 66578.351562 163.11171 19892.558594 163.138168 24561.408203 164.115982 12200.804688 164.151321 13353.494141 165.126389 10014.657227 167.086121 9648.801758 169.101181 56101.0625 170.104782 48754.730469 171.118073 72362.71875 172.096558 18240.011719 172.120193 71990.976562 173.099182 21365.132812 173.120682 17085.445312 173.132202 43878.269531 174.100113 10453.084961 174.135345 54476.066406 175.111359 41808.941406 175.147507 39452.914062 176.11525 26068.009766 176.151428 45168.296875 177.129227 11577.216797 177.154297 20666.779297 178.131454 14240.887695 181.101334 17708.908203 182.104874 16127.180664 183.118408 60127.078125 184.09581 20076.833984 184.120346 65884.273438 185.098389 44855.464844 185.134598 74400.125 186.099197 22669.064453 186.115112 9595.103516 186.118347 11695.782227 186.135773 118719.820312 187.113022 12362.461914 187.136078 15679.050781 187.148636 33029.867188 188.114792 37676.460938 188.151199 43283.765625 189.127075 15634.257812 189.164566 20548.462891 190.130661 17751.158203 190.166656 20350.777344 192.145889 9892.90332 195.115448 26367.853516 196.09845 9427.138672 196.119583 37373.648438 197.134415 50992.851562 198.112457 43331.675781 198.134888 54740.691406 199.114822 27645.068359 199.149063 168978.0625 200.116714 22088.521484 200.151505 190660.078125 201.152832 99883.9375 202.167847 66435.273438 203.143417 16980.152344 203.170364 40654.898438 204.146194 34316.355469 209.132553 438069.6875 210.135849 490643.3125 211.116425 29048.228516 211.139786 303004.28125 212.130814 10468.898438 212.151245 142294.828125 213.128891 20306.371094 213.162354 214477.875 214.132965 24170.515625 214.167297 237206.46875 215.169754 172641.171875 215.197571 8946.588867 216.146118 19397.263672 216.182129 42947.324219 217.157059 12136.033203 217.185974 40721.609375 218.163361 13783.887695 222.135925 12283.339844 223.148712 63438.378906 224.129288 19543.587891 224.15094 84543.734375 225.130783 15879.595703 225.158188 84559.085938 226.134171 10710.114258 226.166672 112162.414062 227.143738 284270.625 227.180099 168177.625 228.14679 338309.21875 228.182114 173762.453125 229.149338 287680.71875 229.184921 152282.1875 230.161743 57303.53125 231.165344 64728.929688 232.176895 18788.816406 235.148163 13993.24707 236.151184 15294.017578 237.164062 48902.96875 238.145432 10468.605469 238.166702 55379.933594 239.173553 65286.613281 240.149292 10877.526367 240.1819 47719.921875 241.161331 53326.195312 241.194839 94299.367188 242.16243 73095.210938 242.198578 112771.828125 243.164505 53266.464844 243.20015 80526.632812 244.177872 65184.429688 245.180832 61534.839844 246.193817 13194.616211 247.195969 14145.72168 249.163834 24282.800781 250.167282 27985.753906 251.146271 21569.259766 251.172653 29811.939453 252.154556 10990.214844 252.182404 36489.691406 253.188812 30678.826172 254.163071 20603.1875 254.199326 34366.925781 255.172913 33590.003906 255.201782 23868.75 256.177887 38590.808594 256.208008 10190.410156 257.181274 61007.535156 257.218323 12538.578125 263.179443 29515.349609 264.184631 42696.101562 265.162079 17617.261719 265.186981 61601.859375 266.168152 16113.983398 266.197327 15386.40918 267.174866 27614.095703 267.202118 20505.263672 268.180786 14691.385742 271.198273 12033.548828 277.19342 32796.464844 278.198517 28569.544922 279.202911 56206.292969 280.182831 17487.814453 280.211456 14197.865234 281.219391 22819.197266 282.19339 12514.374023 283.198334 32251.064453 283.232574 16916.632812 285.213196 12162.65918 285.247375 12104.474609 291.211548 15708.438477 292.185028 11667.402344 293.226349 56473.117188 294.199585 10117.544922 294.230072 37571.457031 295.203918 27592.785156 295.235291 122956.570312 296.209503 35295.066406 296.245605 58860.457031 297.212311 90771.0625 297.248657 112123.875 303.178711 21941.945312 304.184052 29898.111328 305.195068 29645.808594 306.196533 39152.183594 309.179352 12337.823242 309.25708 30525.535156 310.260986 24604.769531 311.225647 24940.666016 311.264313 71062.867188 317.194489 14944.130859 318.202759 19871.583984 319.209351 23704.787109 319.241882 452798.5625 320.211273 39146.363281 320.245331 267783.59375 321.248901 1173550.375 332.217865 18160.984375 337.171265 10233.010742 337.21109 22638.789062 337.25235 562933.875 338.255951 487705.6875 339.259277 2183819.25 355.163086 12342.819336 355.257629 18431.693359 357.270081 56927.054688 360.243713 24692.148438 368.286865 26935.800781 371.241028 12021.592773 372.24472 45093.738281 394.274384 15539.616211 396.280334 65166.136719 412.284851 551393.1875 413.287811 51963.792969 414.291107 4555743.0 430.295502 61982.757812 432.301422 847881.5 450.312317 98838.070312 468.250977 17178.964844 468.321869 12347.323242 END IONS BEGIN IONS TITLE=CCMSLIB00013579403 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0234; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 3C, -1H, 5N, -3O; spectral library match to CCMSLIB00003139536, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579403 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579403 SCANS=382 76.035866 5853.554688 76.040001 72127.921875 76.545502 3402.976807 78.394905 3165.927246 79.054779 9601.580078 79.059311 2596.135498 80.906311 3300.056396 81.070335 23404.423828 82.066017 3348.922852 83.08596 3033.094727 84.045029 16628.376953 84.08136 7554.009277 85.065445 17438.472656 86.060707 7670.577148 86.097038 84036.367188 91.054825 10134.40332 93.070366 16497.09375 94.065468 6324.955566 95.086113 24217.035156 97.065308 3184.758789 97.101715 4130.22168 98.060616 5159.396973 105.070442 23376.167969 105.076431 4377.274414 107.049767 3191.850586 107.086029 22905.613281 108.080925 3952.952148 109.101715 12692.265625 110.060783 15221.080078 111.080452 4173.23584 112.076279 5066.837402 114.055649 4107.016113 116.071342 7023.079102 117.070419 4326.256836 118.086807 18308.962891 119.08593 23156.568359 120.081009 33400.5625 121.101433 17839.488281 122.060333 17774.503906 123.080406 6393.242676 123.117485 5840.210938 124.076141 7680.799316 125.096359 7487.572754 130.049911 4325.22998 130.065002 7472.416504 131.085724 15130.018555 132.10231 35672.347656 133.101242 18743.675781 135.080719 3680.039307 135.117233 17226.160156 135.557266 3213.502197 136.076004 31519.300781 137.096329 4096.254395 138.091629 3960.75293 140.070206 10918.444336 143.085464 9518.620117 144.080811 4758.172852 145.100952 21527.78125 146.059814 4075.054688 147.11673 24980.857422 148.076141 5863.097656 149.096252 10745.448242 149.132645 8676.808594 150.053391 3998.498779 150.090744 5294.54248 150.127838 20321.990234 151.11174 5060.713867 152.106979 4631.748535 155.085999 8527.139648 156.06575 4527.418945 156.101028 3389.045166 157.101257 26726.970703 158.08139 44426.09375 159.117004 41484.589844 160.112808 3525.584473 161.132385 23157.855469 162.091583 4396.100098 163.111221 5750.807129 164.070984 10388.103516 164.107483 8715.628906 164.143646 4461.423828 165.055359 3041.399658 166.086487 6387.280762 168.065048 21160.917969 169.100693 7698.138184 171.117004 20093.712891 172.097168 3694.619629 173.071381 8464.15625 173.132538 20324.580078 174.075256 6616.141113 174.128067 4236.709473 175.111618 5763.634766 175.148468 11737.296875 176.107468 18973.298828 176.120361 3198.096924 177.127762 9246.099609 178.122757 250645.40625 180.103714 3365.308838 181.100784 5506.781738 181.134064 10398.15332 182.081818 13651.189453 183.116867 17070.226562 183.149338 6033.989258 185.095978 4627.791504 185.13208 18616.423828 186.075714 9269.148438 187.111359 8669.12207 187.148544 13839.907227 189.127701 9323.588867 189.164871 5088.239258 190.124802 3856.284668 191.143829 7216.598633 192.065399 6291.308105 192.101608 5575.391602 192.138229 54787.257812 193.098755 4680.825684 194.081482 13458.527344 195.11647 6708.983887 197.132248 17662.994141 198.112595 6378.364746 199.14859 45362.890625 201.125595 5079.687012 201.164581 8492.566406 202.06929 4916.825195 203.14389 9008.0 204.102005 11903.514648 205.097717 4499.99707 205.13385 5002.288086 206.117767 9483.422852 206.153259 5263.178223 207.076569 7990.103027 207.114166 5169.545898 208.096466 9968.631836 208.132477 5932.489258 209.132431 89339.085938 210.076126 41086.382812 210.112244 11028.083008 211.148148 43052.007812 212.127716 4885.199219 213.163696 52417.769531 215.142349 6882.705566 215.179337 8188.274902 218.117661 3759.39917 218.154556 5915.228516 220.096512 5979.500488 220.133682 4825.671387 220.169525 30934.570312 221.130081 5936.67334 223.147934 26514.873047 224.128693 18334.183594 225.163956 34607.109375 227.120865 4497.827637 227.143036 72292.789062 227.178162 38874.890625 229.154968 175840.8125 230.118027 7724.891602 231.172989 6655.674316 234.11351 4007.391602 235.147171 8762.923828 236.089828 4725.53125 236.127884 4723.007324 237.125931 4613.32959 237.164169 20454.324219 238.070908 65818.132812 238.14447 4722.198242 239.140701 5810.303711 239.180267 15903.362305 241.158646 11405.81543 241.194656 24556.304688 243.175201 8665.539062 247.144089 4776.203613 249.162659 8643.331055 251.104477 6085.264648 251.179337 7024.611328 252.158981 4465.998047 253.152939 16825.785156 253.196533 9144.441406 254.099899 24225.871094 255.1745 16080.604492 261.122681 19984.228516 261.159454 23337.054688 261.196503 22081.808594 263.138489 6363.138672 263.178894 24916.941406 264.160583 7706.996582 265.118439 4124.062988 266.101501 11992.231445 266.175507 19839.896484 267.169861 8084.30957 268.094147 7319.266602 268.118103 10573.864258 271.204498 3820.32666 272.167145 7057.873535 273.123474 10542.006836 275.139008 7340.575195 277.195435 8568.481445 279.168884 6662.028809 279.209961 11336.297852 281.190155 10220.474609 285.163116 3476.901855 289.156891 7371.738281 289.189484 7953.072754 291.210419 6318.540527 293.226685 14910.257812 295.205536 14978.832031 295.242218 18864.328125 302.174988 5372.78125 303.136841 5534.396484 304.192108 8666.615234 307.134247 15873.584961 307.165924 281582.03125 307.201843 34134.863281 309.182343 5484.149902 309.221863 5381.801758 309.258606 11390.75 314.101562 11165.493164 319.242065 162013.390625 321.145142 15366.898438 321.180573 88908.648438 321.218903 4500.124023 332.221649 5979.509277 335.124939 7517.94043 335.160736 40019.472656 335.197815 10877.055664 335.236298 5221.991211 337.21582 13131.8125 337.252563 263261.4375 346.240662 4494.289551 349.178497 16841.060547 353.11319 34040.875 353.167694 31651.9375 353.247284 13761.607422 355.262909 14780.801758 366.237457 8385.521484 367.185577 29501.853516 370.234772 4083.141113 371.257568 5376.568848 374.282837 6472.884766 394.274384 8812.742188 403.185547 6165.42334 403.260254 8050.861816 412.284943 424126.78125 413.171661 13835.977539 420.202667 21389.115234 420.292084 36232.90625 430.295654 81769.773438 448.198181 8112.099609 466.194427 6922.883789 466.252289 139173.34375 466.367737 8149.984863 END IONS BEGIN IONS TITLE=CCMSLIB00013579404 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0213; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579404 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579404 SCANS=383 54.662189 992.34137 55.526226 839.70636 76.040138 1871.755981 93.070351 1172.146973 95.371048 1145.012451 123.117393 984.500366 150.806366 1225.025146 158.08316 1239.271973 165.705566 1274.69165 199.151169 1464.094116 209.134308 1704.116455 213.166397 1276.133301 227.145264 1432.863281 319.246979 2118.865967 330.80603 1061.195068 337.256104 2292.953125 338.259949 1691.142334 412.283142 10399.137695 413.293152 3949.195801 481.015472 1153.123657 END IONS BEGIN IONS TITLE=CCMSLIB00013579405 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0196; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680083, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579405 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579405 SCANS=384 54.012299 2032.360352 57.978325 1821.322266 76.04007 9537.28125 119.592361 2388.837891 125.278786 2126.137451 135.926575 1954.589844 141.745911 2471.447754 158.082001 6009.019043 161.133408 2738.368896 199.148956 4755.541992 209.133316 8140.347168 211.148193 2488.768311 213.1642 4291.263184 227.143372 6431.606934 227.179672 3084.146729 319.242279 14501.512695 337.252716 20256.425781 412.285675 20610.908203 END IONS BEGIN IONS TITLE=CCMSLIB00013579406 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] GLYCOCHOLATE - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579406 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579406 SCANS=385 55.634945 1747.177246 57.02853 1826.667114 72.41069 1993.399902 76.040062 11758.555664 81.598404 2037.274292 93.07058 2018.243652 105.070007 2771.997314 107.085861 2807.553223 107.334251 1830.116455 116.009056 2021.24231 119.085358 2743.458496 123.515564 2086.020264 131.086639 2567.648193 145.546722 2631.64209 158.081421 6706.478516 159.116669 4375.696777 182.379501 2095.301758 184.268997 2077.358643 199.149109 6413.364258 209.133255 12556.579102 213.164001 5701.721191 223.146652 3460.307373 225.163971 3726.373535 227.144043 7317.041016 227.178635 3815.172607 319.242554 13837.890625 337.253265 24435.664062 412.2854 34225.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013579407 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] GLYCOCHOLIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579407 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579407 SCANS=386 50.433022 877.878723 74.444336 992.521606 76.039566 3840.626709 81.070541 2012.759644 83.400352 987.051697 103.779953 1007.19519 199.151047 1265.582031 209.135193 1566.484497 227.145477 1174.241577 290.016907 1190.302124 291.593567 1021.825562 319.245392 4143.08252 337.257629 5485.530273 412.292053 6384.623047 413.29129 1299.852783 END IONS BEGIN IONS TITLE=CCMSLIB00013579408 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579408 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579408 SCANS=387 60.442802 1049.798706 62.301418 918.60614 62.970482 1005.495422 72.464867 1182.253052 75.540993 923.204834 76.039543 2930.212891 81.070282 1053.31897 81.530998 1021.744446 95.381615 1054.849976 101.75779 1203.754639 107.085808 1059.766113 108.114876 1014.763062 108.861221 1282.382935 119.085999 1229.565674 124.477661 1111.133667 161.490646 1056.980469 163.296249 1166.366821 193.88829 1187.92627 199.149307 1273.791626 209.13295 2542.563965 213.165054 1619.350098 224.151459 1276.612061 227.142822 2095.076416 229.159302 1489.104492 232.985764 4922.758301 278.807037 1314.547852 299.140686 1115.800293 319.242462 4010.467529 337.252991 2380.105957 360.979706 1356.835205 412.285126 3719.808594 443.079559 1322.610352 476.437042 1263.120728 END IONS BEGIN IONS TITLE=CCMSLIB00013579409 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579409 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579409 SCANS=388 68.878059 1815.634521 76.039886 5948.308594 84.057426 2093.147949 104.569199 2104.750732 109.669502 2396.589355 147.116394 2163.847656 153.336441 2246.201172 158.081451 3058.10498 159.117523 3460.257324 199.148926 2174.79541 209.13353 2714.379639 266.972412 2416.355957 319.241547 3924.303955 337.253326 5743.736328 372.606628 2198.960693 412.283661 8815.661133 END IONS BEGIN IONS TITLE=CCMSLIB00013579410 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] GLYCOCHOLATE - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579410 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579410 SCANS=389 62.670979 1836.970459 76.040199 10539.239258 87.301949 2125.49707 95.086433 2800.337646 107.086098 2866.196533 147.117371 4062.480957 158.081848 6834.745605 159.116928 4705.330078 188.163498 2487.688965 199.148407 3494.721924 209.133469 8681.180664 211.150314 2552.183105 213.165802 3409.388916 227.144104 5119.178711 227.181107 3986.385986 319.243866 10883.59668 337.251984 14850.124023 412.284943 19654.841797 END IONS BEGIN IONS TITLE=CCMSLIB00013579411 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0196; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680083, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579411 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579411 SCANS=390 56.263443 1803.216553 56.727047 1652.592896 66.42701 1728.734375 76.04023 5949.787109 79.594513 2021.231201 97.99202 2155.034668 153.122787 1960.662354 158.081619 3739.482422 199.1483 3183.55249 209.133041 7720.364746 213.16449 5542.93457 227.144424 4518.807129 227.180984 3445.466309 319.242584 8041.537109 337.252502 13754.045898 360.357513 2447.105469 386.452545 2407.947754 412.284424 17583.742188 END IONS BEGIN IONS TITLE=CCMSLIB00013579412 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0196; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680083, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579412 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579412 SCANS=391 53.483624 1680.092285 53.547104 1967.083618 54.782997 1991.60083 55.832382 1866.630493 62.371178 1926.158936 74.51622 1781.427856 76.040039 9390.959961 77.122124 2228.099854 85.065376 2432.89917 94.61734 1979.164429 94.623482 2201.776367 107.086258 2537.658447 140.675674 2291.57373 145.101273 2379.618652 158.081329 6163.09375 159.11731 3151.022949 169.102249 2309.820801 173.13295 2546.013184 185.132935 2597.095459 199.148849 4762.624512 209.132721 10800.144531 213.16423 3235.541748 223.149323 2600.606689 225.164307 2731.545166 227.143478 4415.816895 227.17955 4670.491211 231.660049 2212.700684 241.196823 3955.502441 313.255035 2431.025146 319.241943 11830.240234 337.253448 21691.992188 354.435394 2214.041504 355.903839 2667.462158 380.112061 2372.234863 412.285278 21624.412109 END IONS BEGIN IONS TITLE=CCMSLIB00013579413 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579413 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579413 SCANS=392 54.986526 934.056946 60.882271 1156.272095 69.657906 1081.547852 76.039589 3590.424805 100.985733 1263.351929 101.520317 1136.176147 104.164749 1016.313782 111.722549 1057.103149 111.892624 976.589233 115.511009 1250.634521 126.284943 1157.255615 152.350464 1121.402954 153.354782 1078.931274 158.081467 2629.835693 171.955872 1225.189697 174.244843 1172.924316 178.829391 1141.472168 191.532867 1169.519653 193.924042 1118.952393 199.149765 992.07251 199.917206 1067.706543 209.133362 1580.630615 212.22316 1059.37915 224.571747 1230.474731 227.143723 1895.654419 229.1017 1060.943237 245.738098 1127.321533 245.7565 1077.940796 266.342743 1196.125 271.408173 1046.145264 319.242493 2049.586182 337.252838 6029.219727 338.257538 1983.592896 352.978668 1132.746582 412.285675 5594.91748 414.299316 1385.841675 470.807587 1229.44751 END IONS BEGIN IONS TITLE=CCMSLIB00013579414 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579414 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579414 SCANS=393 50.506569 126553.351562 52.119091 131277.3125 52.465092 154898.515625 57.936504 146133.3125 58.01704 122926.84375 59.536362 128452.234375 72.122635 180998.125 76.04007 450105.65625 76.446487 159642.421875 77.808662 147945.0625 81.040359 141554.15625 83.356567 151605.34375 98.301514 152157.515625 107.085854 215218.046875 107.663231 169398.234375 158.080551 179756.515625 199.149673 163254.796875 209.133453 299282.4375 259.25415 179554.703125 319.241974 486692.4375 337.252533 561316.3125 412.283478 790762.1875 414.347076 240626.78125 END IONS BEGIN IONS TITLE=CCMSLIB00013579415 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579415 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579415 SCANS=394 57.070484 1915.717896 65.549377 1068.291992 67.05452 3328.986328 69.070297 2590.162354 73.723282 1272.822876 76.039597 24766.351562 81.070076 18071.03125 83.085762 6449.78125 84.461159 1162.760864 85.028397 1964.154419 85.065521 1443.914795 87.952034 1240.303223 90.564735 1249.850098 91.054497 1943.65625 93.069908 7381.88916 95.085533 15763.563477 97.101097 2557.697266 100.039337 8888.295898 105.070084 5683.134277 107.085579 11351.976562 109.101334 10692.791016 111.080467 1797.372559 113.810463 1555.288208 114.066345 2408.341064 117.631264 1289.284424 119.010292 5143.992676 119.085594 9134.361328 121.064819 1696.603027 121.10128 13691.172852 123.055069 6416.292969 123.116829 9870.630859 125.095612 1422.530884 126.022133 10989.384766 128.017715 2060.857178 128.03421 14885.533203 131.085281 6230.487793 133.101364 9582.28418 135.116425 10778.686523 137.096359 1374.81189 141.018494 3129.180664 145.090591 1407.721436 145.10051 9861.923828 146.044846 40068.648438 147.117126 18685.046875 148.07431 1287.992798 149.095657 2135.102783 149.132629 7886.391602 150.09137 1459.550293 151.075836 1443.506714 151.111023 1395.056885 151.148193 1396.581299 158.081451 8191.932617 159.117065 11189.585938 160.657913 1323.563843 161.132767 18919.103516 163.148514 2939.197021 168.102097 7421.259277 169.100189 1536.670776 171.11702 2108.200684 173.095947 1992.73938 173.132431 8013.31543 174.076523 1753.232056 175.148514 6214.983887 177.164734 1622.869141 180.101608 2253.563477 180.12561 1586.80957 183.116501 1970.880737 185.132462 5317.571289 187.148758 5981.160645 189.163528 3316.980469 190.165253 1720.36377 199.020981 2424.772461 199.148071 5658.581543 201.163162 6126.930664 209.132538 7911.257812 211.147995 2892.564697 213.163712 9276.285156 215.143799 1625.631592 215.179749 5142.135254 216.183121 2106.605469 217.032654 2412.180908 223.150192 2156.471436 225.163162 2957.28418 227.143478 5580.782715 227.178726 6320.541992 231.173981 1785.73938 236.173935 2032.727295 237.184509 1896.311646 241.195862 1483.700562 253.195312 1835.590698 255.171646 1691.903809 255.210815 61655.699219 256.214081 5442.379395 257.226349 71200.070312 258.229614 6488.502441 273.220551 8727.408203 285.258148 9262.985352 290.179535 1901.652588 291.120392 37842.9375 291.15506 2480.086914 291.191711 37711.285156 295.210632 2032.741089 295.240997 13719.394531 309.256012 2350.934814 313.251129 1776.537109 316.19046 7241.476074 319.243774 11504.179688 322.25766 1977.626099 337.251923 26525.935547 340.271606 1647.969482 355.259857 1467.712769 357.131012 4842.152832 412.284851 40338.789062 413.288055 1716.433838 430.295715 26531.160156 447.347015 5450.555176 448.305328 12474.832031 449.139893 7266.714355 465.285614 8875.620117 466.185516 2204.420166 466.308624 1658.356323 467.152344 33387.085938 467.216125 3124.150146 END IONS BEGIN IONS TITLE=CCMSLIB00013579416 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579416 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579416 SCANS=395 50.309399 836.277161 65.470345 1021.384155 75.081993 924.545654 76.039841 1857.95752 79.771385 952.031738 81.07029 1389.408081 104.107559 1157.776367 109.485168 1064.552734 123.117798 1140.231079 147.21666 1081.775024 169.291626 1066.976807 192.473984 1108.509766 199.149078 1471.392944 199.548447 1234.090576 209.134293 1856.777344 319.244781 1930.470337 337.25705 5040.583008 338.258881 1952.744507 384.529999 1317.016357 412.292023 5944.093262 END IONS BEGIN IONS TITLE=CCMSLIB00013579417 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579417 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579417 SCANS=396 50.108494 1838.159912 54.431679 1591.151733 58.552147 1638.07251 58.724625 2085.101074 62.067307 1598.118408 71.955406 2136.066162 76.040085 4431.810547 90.431099 1814.171265 100.326569 1972.81665 102.346596 2419.885986 108.501228 2228.698975 109.101845 2897.213867 148.674362 2361.897461 158.081757 2597.067871 199.149277 3916.696289 209.132767 5139.378906 213.163101 4928.149414 214.805206 2601.596436 217.659424 2541.365479 225.16452 2569.536621 227.142822 4133.089844 275.8974 2497.883545 319.243164 8941.30957 337.253174 7894.495605 352.496307 2224.935791 411.535858 2131.982666 412.284546 11259.545898 END IONS BEGIN IONS TITLE=CCMSLIB00013579418 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0214; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680056, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579418 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579418 SCANS=397 50.315708 1801.899292 58.282635 1611.743408 59.166157 1828.726562 76.039551 4425.248535 135.11705 2367.019775 138.671783 1982.739868 158.081284 3757.132324 194.042343 1950.782471 199.147949 2422.013428 209.133026 3729.979492 227.144104 3269.219482 306.173126 2440.214355 308.193542 2742.77417 319.243164 4009.712646 329.558075 2492.714844 337.253448 13974.237305 412.28595 19609.330078 430.29599 3847.873535 END IONS BEGIN IONS TITLE=CCMSLIB00013579419 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Glycocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579419 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579419 SCANS=398 74.25341 0.0 74.254013 0.0 74.254623 0.0 76.037086 0.0 76.03772 0.0 76.038345 0.0 76.040863 1019.936035 76.04335 0.0 76.043983 0.0 76.044609 0.0 80.483315 0.0 80.484001 0.0 80.484688 0.0 80.487427 952.363831 80.490158 0.0 80.490845 0.0 80.491531 0.0 81.605789 0.0 81.606491 0.0 81.607193 0.0 81.609985 855.378967 81.612778 0.0 81.61348 0.0 81.614174 0.0 83.202881 0.0 83.203598 0.0 83.204323 0.0 83.207199 981.915894 83.210068 0.0 83.210785 0.0 83.211502 0.0 86.023293 0.0 86.024048 0.0 86.024803 0.0 86.027832 1084.03064 86.030853 0.0 86.031609 0.0 86.032364 0.0 87.02179 0.0 87.02256 0.0 87.023323 0.0 87.026405 962.492188 87.02948 0.0 87.030251 0.0 87.031021 0.0 88.082451 0.0 88.083229 0.0 88.084015 0.0 88.087151 995.158569 88.088966 0.0 88.089752 0.0 88.09053 0.0 107.041458 0.0 107.042511 0.0 107.043564 0.0 107.044609 0.0 107.049866 7832.563965 107.055283 0.0 107.056328 0.0 107.057381 0.0 107.058434 0.0 108.046593 0.0 108.047661 0.0 108.048729 0.0 108.052986 1241.035278 108.058235 0.0 108.059296 0.0 108.060364 0.0 122.748352 0.0 122.749649 0.0 122.750938 0.0 122.756096 974.476868 122.761238 0.0 122.762527 0.0 122.763817 0.0 150.800354 0.0 150.802109 0.0 150.803879 0.0 150.810898 1054.739868 150.817963 0.0 150.819717 0.0 150.821472 0.0 158.070541 0.0 158.072418 0.0 158.07431 0.0 158.081848 1601.823853 158.0914 0.0 158.093292 0.0 158.095169 0.0 188.606293 0.0 188.608749 0.0 188.611206 0.0 188.621033 1135.422974 188.630936 0.0 188.633392 0.0 188.635849 0.0 197.477203 0.0 197.479828 0.0 197.482468 0.0 197.492996 1043.407349 197.503525 0.0 197.506149 0.0 197.508789 0.0 199.135361 0.0 199.138031 0.0 199.140701 0.0 199.151367 1233.128784 199.162018 0.0 199.164688 0.0 199.167358 0.0 201.377136 0.0 201.379837 0.0 201.382553 0.0 201.393402 1167.774658 201.404266 0.0 201.406982 0.0 201.409698 0.0 209.11525 0.0 209.118118 0.0 209.120987 0.0 209.13533 1504.944702 209.14679 0.0 209.149658 0.0 209.152527 0.0 213.145248 0.0 213.148193 0.0 213.151138 0.0 213.165909 1814.421997 213.180679 0.0 213.18364 0.0 213.186584 0.0 227.12735 0.0 227.130585 0.0 227.133835 0.0 227.14682 1239.322388 227.159821 0.0 227.163071 0.0 227.166306 0.0 227.179306 1511.608398 227.192337 0.0 227.195587 0.0 227.198837 0.0 234.119339 0.0 234.122742 0.0 234.126144 0.0 234.139725 1226.346558 234.153351 0.0 234.156754 0.0 234.160141 0.0 252.803223 0.0 252.807037 0.0 252.810837 0.0 252.826096 1092.115234 252.841415 0.0 252.84523 0.0 252.849045 0.0 292.301971 0.0 292.306702 0.0 292.311462 0.0 292.330414 1019.500488 292.349487 0.0 292.354218 0.0 292.358978 0.0 319.207886 0.0 319.213287 0.0 319.218719 0.0 319.245758 2588.285156 319.267212 0.0 319.272644 0.0 319.278046 0.0 337.20816 0.0 337.21402 0.0 337.219879 0.0 337.225769 0.0 337.249268 9102.264648 337.295959 0.0 337.301849 0.0 337.307709 0.0 338.220367 0.0 338.226288 0.0 338.232178 0.0 338.261688 2042.139038 338.277771 0.0 338.283661 0.0 338.289581 0.0 412.225464 0.0 412.233398 0.0 412.241364 0.0 412.249298 0.0 412.281036 15503.070312 412.352325 0.0 412.36026 0.0 412.368225 0.0 413.235352 0.0 413.243317 0.0 413.251282 0.0 413.259277 0.0 413.299103 6407.119629 413.339172 0.0 413.347137 0.0 413.355103 0.0 467.045685 0.0 467.055237 0.0 467.064819 0.0 467.112701 4665.646973 467.151001 0.0 467.160583 0.0 467.170166 0.0 469.05307 0.0 469.062714 0.0 469.072357 0.0 469.110901 1313.589844 469.149475 0.0 469.159119 0.0 469.168732 0.0 492.513123 0.0 492.523468 0.0 492.533844 0.0 492.575317 1319.049316 492.616821 0.0 492.627167 0.0 492.637543 0.0 499.989288 0.0 499.999908 0.0 500.010498 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579420 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579420 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579420 SCANS=399 64.980804 1023.89679 65.276512 1096.741089 65.526764 946.294617 69.108597 1032.25769 69.514687 1104.355591 72.171516 1063.793335 76.039558 2788.003418 95.085693 1480.152588 111.739265 970.127075 119.381805 1258.092285 135.117111 1804.418945 144.328857 1091.507568 145.101578 1506.186523 150.586349 1093.588013 157.793777 1225.231812 161.132172 1198.879028 162.183105 1063.322754 171.117126 1754.009155 183.117386 1325.820923 185.200027 986.657227 197.768585 1157.394775 198.081909 1072.443604 199.149384 1128.836792 209.13356 2756.050537 211.148956 1215.490601 213.164597 1472.071533 227.143326 1256.171143 232.986069 6185.484863 235.055481 1120.860962 249.055634 1130.040283 271.255432 1347.927734 299.140137 2292.532471 319.24234 3026.602539 337.253174 5092.210938 384.868195 1320.392822 412.28479 6691.598145 413.289215 1266.495239 END IONS BEGIN IONS TITLE=CCMSLIB00013579421 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] GLYCOCHOLATE - 40.0 eV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579421 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579421 SCANS=400 54.982597 1837.633179 74.568802 1852.311401 76.018143 2172.789795 76.040131 4293.789062 79.991386 1823.743164 89.541451 1893.225342 89.547157 2061.959961 93.725723 1883.802368 97.364441 2165.645752 107.085693 2157.372803 110.327042 2242.434082 148.852707 1903.237183 158.082291 3459.77417 159.116516 3589.207275 160.486343 2062.80127 160.930786 2042.595825 197.135498 2487.91333 199.150467 2534.491943 209.13298 7617.539062 213.164276 2597.722168 223.148529 2523.657471 227.144714 3823.636963 295.290558 2598.973633 319.242371 8508.613281 337.25354 15617.96582 408.677063 2546.551758 412.28476 18813.705078 END IONS BEGIN IONS TITLE=CCMSLIB00013579422 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0214; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00010107857, N-Choloylglycine CollisionEnergy:102040) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579422 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579422 SCANS=401 55.055 4088.048096 67.054787 2554.911133 68.640884 2132.44043 68.644791 4635.751465 69.034203 23234.689453 76.04007 14827.413086 76.828552 2002.387939 77.068665 2000.464355 81.070328 5053.237793 85.065071 2975.44043 87.044418 5329.330078 91.055153 3476.470459 93.070129 3480.990723 95.085808 6556.731445 105.070023 7164.674316 107.08564 4877.82959 109.101257 3266.321045 119.085548 7053.467773 121.007912 4101.169434 121.101311 3530.742432 121.695808 2034.636963 123.079765 3352.081299 131.085464 4500.85498 133.007278 6150.355469 133.101212 6624.952637 137.097031 2302.847656 143.085464 4519.195312 145.100754 5881.316895 147.11676 4273.873047 149.002396 7881.729492 157.007202 2370.371826 157.101486 4729.158203 158.080933 6920.681641 159.116501 7566.241699 161.002289 7992.699219 161.133148 2998.531006 171.11647 3777.191162 173.002533 6444.600098 175.016907 3139.550049 176.996872 9562.837891 183.117126 3431.598633 185.132355 4509.755371 191.142685 4385.063965 197.132019 3010.022217 199.147766 7109.108887 200.997498 3737.021484 209.131134 11248.753906 213.163376 7882.415039 219.007324 4174.081055 223.003159 6130.494629 223.148361 2281.844727 225.162888 3960.059326 227.14241 8624.032227 227.179214 6809.868164 229.157394 2860.032715 239.178192 3319.359619 241.193726 4677.853027 247.004791 2327.365723 265.01239 4642.208984 291.546478 2208.810791 293.228027 2217.210205 295.241608 3411.587646 319.240967 16037.34375 333.129303 3137.020996 337.25238 19744.248047 351.135742 3517.469482 379.133087 3172.598877 383.09201 5997.351562 397.145813 2562.527344 407.126404 4509.654297 412.283569 44211.753906 413.317322 2559.999756 422.210785 2495.442627 425.142578 8919.521484 430.294708 56770.453125 437.520355 2839.606201 448.305267 38546.445312 449.200714 6193.987305 466.183136 10055.038086 466.315796 38101.398438 467.081055 3950.143066 END IONS BEGIN IONS TITLE=CCMSLIB00013579423 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579423 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579423 SCANS=402 55.266254 1020.751099 62.093239 1185.446045 73.559082 1101.194702 76.039452 4788.042969 77.795609 1217.139526 84.75518 1466.789429 85.208504 1040.803833 107.085602 1302.399048 118.873032 1056.54834 128.969284 1253.692017 135.116791 1425.05481 158.080872 1395.187744 165.900879 1141.692993 168.302216 1122.028687 168.949493 1322.292114 177.868546 1147.638306 195.385071 1269.849121 199.148941 1355.75 209.132614 1674.724854 292.347046 1384.04541 319.240784 2959.15332 337.252319 9747.369141 412.284576 15178.241211 END IONS BEGIN IONS TITLE=CCMSLIB00013579424 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579424 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579424 SCANS=403 55.055031 8443.240234 57.034267 1561.269653 58.065548 13764.850586 59.049751 2045.250244 60.044785 15325.953125 60.081501 2875.861084 61.040348 6426.955078 67.054398 10396.482422 69.034271 1703.855957 69.070076 11965.670898 70.06588 8181.450195 71.049576 2663.874756 71.086166 5329.121094 72.080948 12732.698242 73.658783 1075.009644 74.060776 1623.184937 76.035484 2431.258789 76.039482 59454.90625 76.075829 21718.427734 78.455315 1171.552246 79.054497 10216.075195 81.069946 41068.875 82.073715 2588.688477 83.049973 6266.799316 83.086304 8835.204102 84.081512 7616.334473 85.064919 14676.419922 86.096497 15968.486328 88.040009 1390.255737 91.055122 7581.411133 93.069939 17745.232422 95.049843 2749.133301 95.060738 1301.776367 95.085434 33532.714844 96.08934 2291.203125 97.065758 7358.775879 97.101959 2447.36377 99.080414 37217.679688 101.060722 8060.023438 104.107903 1675.490845 105.070045 17396.386719 106.07428 2110.562012 107.050179 1914.088013 107.085472 27102.583984 108.081734 1238.087158 109.066376 5680.852539 109.101341 23449.578125 110.072403 4990.120117 110.105728 1522.723877 111.081627 5433.230957 112.076622 1730.253296 113.061325 1248.81189 113.096603 1682.195923 114.05587 1824.358154 115.076653 5435.615723 116.07196 2548.463867 117.07106 2997.456787 118.086182 10974.400391 119.087059 16365.670898 120.067139 1346.210938 120.082115 5181.114746 120.089951 1568.756836 121.039757 10066.416992 121.065796 2699.309082 121.101265 24282.767578 123.045532 2111.665283 123.080338 12695.642578 123.11837 8445.18457 124.077385 7370.145996 125.097755 9065.405273 126.022156 9882.131836 126.092628 1784.313965 127.113029 1868.99939 127.199196 1235.296143 129.071152 6996.013672 130.051514 1451.31897 130.087845 1449.505371 131.085678 13531.231445 132.102493 3573.353516 133.101456 26345.988281 135.081573 3022.148926 135.117004 16950.632812 136.076981 2856.737305 137.048019 1274.538696 137.061096 2336.590332 137.096695 9305.920898 137.133606 1626.026855 139.04071 3533.299561 139.050308 48689.378906 139.112518 3889.10083 140.055054 1784.961426 141.092773 2998.476074 142.31778 1360.39624 143.087555 13966.181641 143.571365 1577.171143 144.09024 1576.040649 145.101379 29024.09375 145.431198 1250.073608 146.106476 2055.789307 147.081619 2383.932617 147.117035 28036.601562 148.121323 3088.289551 149.096008 10241.488281 149.132355 9354.004883 151.113708 6175.952148 152.072113 2067.813965 153.092514 1332.262817 155.087418 5868.984375 155.10817 2155.354736 156.066879 3124.998047 156.078491 2306.548584 157.101028 19702.267578 158.081024 25026.029297 159.083252 1972.000732 159.104141 4389.862305 159.116547 37852.953125 160.121597 3200.991211 161.097961 1622.255127 161.132507 24500.527344 162.137192 3100.39917 163.07637 1530.823853 163.111435 10439.902344 163.149155 2807.690918 164.07225 1823.914551 165.093155 1652.802612 165.128677 2692.185547 166.088242 2401.708496 167.107742 1916.156616 169.101181 13161.849609 171.119186 16666.5625 172.122223 2476.04126 173.098465 6283.383789 173.118896 4376.122559 173.134796 18898.263672 174.138092 1581.030151 175.114517 9538.439453 175.148178 10148.22168 177.093277 2398.650391 177.1297 6502.723145 178.13179 1650.200195 180.104553 6517.603027 181.103073 2362.23584 183.119293 10335.970703 185.132736 17701.375 186.137924 1779.357788 187.112778 4025.033936 187.14827 10533.642578 189.130295 5867.790527 191.108978 1860.723267 191.145355 5977.264648 193.124161 1769.897705 195.12001 5935.171387 197.132553 15264.129883 198.139511 2325.460938 199.116241 1740.841919 199.148346 26402.833984 200.154526 6244.233398 201.130722 2876.770752 201.164307 9479.865234 203.145905 5236.780273 205.161606 1946.007935 207.120346 2016.657349 209.13266 31647.068359 210.116318 1783.242554 210.139389 6752.393555 211.116409 2492.301514 211.148209 44295.613281 212.154938 7709.597168 213.130447 2799.227295 213.163986 21396.664062 214.169769 3204.110352 215.144287 3630.188232 215.18158 5062.931152 217.161652 2769.67627 221.156067 1900.307007 223.148285 11712.144531 224.153473 1652.423218 225.130539 1699.72522 225.163696 15451.885742 226.169586 2616.229004 227.143448 17574.351562 227.182846 13909.744141 228.149689 2873.429688 229.158691 11349.451172 231.176056 2469.019043 235.150787 7855.867188 237.163834 9316.285156 239.145126 2489.000732 239.179611 10015.145508 241.157898 10855.374023 241.198425 5200.121582 242.164215 3069.056885 243.177719 7853.809082 245.19162 2068.39502 249.166092 3095.850098 251.17865 11001.459961 252.18634 10722.5 253.15799 13193.40625 253.194321 22074.316406 254.200867 4640.563965 255.177414 6448.868652 255.212677 3046.789795 256.180145 2198.193604 257.159424 1407.042358 258.194885 1551.153931 259.172119 2097.620361 263.182739 3120.222168 265.196594 1932.334717 267.178711 10851.219727 267.215729 1558.785522 269.193848 10756.089844 270.196777 16087.041992 271.146423 2530.326416 271.173492 11369.577148 271.20874 24983.417969 272.177185 2334.589111 272.211365 5317.773926 277.19928 1760.27356 279.21344 3064.623779 280.217957 1633.590454 281.132568 1693.143311 281.193817 2957.915527 281.228882 2931.477783 283.172729 2252.078857 283.207031 2034.297485 285.188354 5903.272461 287.203186 2407.94751 289.221039 2034.069824 293.230438 2297.576904 295.209015 3073.096191 295.244934 2399.789551 297.189819 4900.708008 297.225311 8789.03125 298.226013 1936.770508 299.106232 3263.965332 299.138092 63282.238281 299.23877 2258.362305 300.141235 10545.59082 309.226257 2607.530273 309.261719 2797.72998 310.268005 1847.820557 311.204834 2792.460693 315.235443 1954.317139 316.238708 2146.975586 317.229492 2914.391357 319.241943 35476.210938 320.251495 8899.322266 325.257721 1801.591187 327.235718 2156.04126 331.193756 3036.112793 335.236572 17233.005859 336.242126 4324.488281 337.214874 3386.874512 337.25177 64076.675781 338.254944 17813.689453 339.268524 1523.849121 341.253601 2385.969727 343.130157 1596.021973 343.168091 2703.564453 344.178436 2300.477295 345.144348 58270.628906 351.235016 1753.723877 353.246979 57794.125 354.250092 17272.789062 355.261841 12883.053711 356.272064 2589.176758 369.246643 2236.422363 371.258026 49301.492188 372.26123 13524.589844 373.277283 1810.94519 377.288879 2269.18042 389.273376 2784.994873 395.299805 4793.461914 406.219238 1744.106812 407.221954 1706.950806 408.201141 1919.234741 411.293732 2561.287354 412.283966 67409.132812 413.297668 21283.449219 414.304352 2615.847412 429.306427 1808.618774 430.303162 36183.949219 431.311859 10200.364258 432.312439 1585.383423 443.275452 1521.058105 447.349182 13260.131836 448.231628 1603.035889 448.30069 1699.39624 448.356079 8251.208984 449.269745 3033.462158 466.234558 42556.21875 467.282715 30778.462891 468.227692 1648.904297 468.307404 2043.328735 END IONS BEGIN IONS TITLE=CCMSLIB00013579425 PEPMASS=466.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579425 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579425 SCANS=404 76.039902 11483.201172 79.054985 4536.313965 81.033943 2768.978271 81.070663 8611.02832 84.045097 3811.460938 84.081367 4225.71582 86.097061 47556.726562 91.054924 3691.485596 91.918884 3262.106201 93.070122 5342.356445 95.086121 9423.391602 96.045273 3496.239014 98.06057 5445.476074 106.031494 3052.79541 107.086113 8771.088867 109.101631 7835.041016 110.060425 9138.543945 112.076042 5600.532715 112.112518 6282.643066 116.071053 3950.391602 118.086342 6922.005371 120.080933 10454.191406 121.10128 12116.378906 122.060326 19025.341797 132.065582 12136.356445 132.1017 16772.263672 135.117004 5395.430664 136.075928 14022.925781 137.023468 291135.78125 138.026733 18473.390625 141.101669 3904.284912 146.164841 5755.352539 147.116638 3567.472412 148.074966 4374.819824 148.112152 5115.617188 150.06636 4115.316895 150.127975 9153.50293 158.081009 11437.639648 159.117035 5258.036133 161.133163 4341.087891 164.07135 4512.650391 164.10733 19596.464844 166.086487 4242.718262 168.065247 4742.472656 176.107147 43651.835938 177.163528 4466.134766 178.122803 210959.109375 182.080978 3201.068359 183.14743 3417.439697 188.175339 3836.496826 192.138229 16041.523438 193.097061 3193.811768 194.08139 384379.84375 195.084808 29616.025391 195.115601 5128.630371 199.14769 7863.788574 204.100906 17690.748047 205.133713 11088.961914 206.117783 10433.726562 208.097061 11766.173828 209.132721 14517.34082 210.076736 9811.936523 210.112518 12467.537109 211.107285 9693.21875 211.127029 3170.500488 211.147491 6527.010742 213.163834 7325.25 218.153793 7478.85498 219.11174 3721.279053 220.169693 94001.742188 220.190277 6710.655762 221.128799 5527.836426 223.147232 5984.341309 224.128021 8855.28125 225.163071 3996.743408 227.142593 13535.237305 229.15509 50506.4375 230.117569 23852.005859 234.112762 10711.774414 237.163803 6418.175293 238.070755 17633.175781 243.17569 3996.597412 250.118332 6441.981445 251.102737 11780.897461 251.137192 3783.846191 252.232529 51392.082031 253.152954 19082.658203 253.234848 5326.728516 254.100128 7198.069824 255.172104 4962.032715 261.124908 7875.884277 261.160187 18744.855469 261.196289 76498.828125 265.129425 3103.349609 265.154175 22513.222656 266.175568 92438.273438 269.258148 3429.14502 270.242523 5395.923828 271.163818 5100.061523 272.16568 18550.990234 277.195435 3842.534912 278.115234 5434.77002 282.181335 52856.949219 285.146484 7019.319824 289.157776 5687.074219 289.191223 20897.044922 290.174988 14715.457031 292.175446 14395.960938 295.206451 4315.45752 302.172089 21465.785156 303.176086 5136.73291 307.139435 27458.550781 307.165222 326190.71875 307.201752 101368.21875 312.738922 5082.171875 318.17038 4488.933105 319.208221 6319.043457 319.241241 23893.416016 321.148102 6013.960449 321.181061 27148.53125 323.305481 5240.607422 324.191772 14182.987305 335.129944 14923.125 335.160187 52568.359375 335.197601 19330.005859 337.214111 9314.536133 337.252563 44802.070312 340.332397 7510.146973 347.19455 12166.338867 349.139404 4072.165283 349.177246 6241.95752 351.180206 5164.5 353.170654 23064.164062 353.207977 10810.919922 353.246796 14757.994141 360.184296 161176.671875 360.684753 24785.621094 364.221497 5447.817383 366.237427 10834.359375 367.179352 11310.802734 374.280029 10329.435547 380.746765 113314.085938 381.248993 26172.412109 382.344543 4033.47168 388.644501 5094.152832 388.750244 6923.228027 389.259918 158456.859375 389.757019 53937.34375 390.252686 13370.1875 392.29007 4976.001953 396.175354 6759.71875 397.758972 21888.619141 398.265137 52899.265625 398.765839 10716.208008 402.274139 8535.173828 403.260071 32253.099609 412.286072 71439.484375 420.287018 113055.796875 430.301483 22914.765625 437.297882 4124.321289 438.187439 80697.515625 439.188721 12419.631836 448.202209 5948.989258 448.281891 16996.800781 457.267944 99463.757812 457.769196 31804.074219 466.228455 12036.806641 466.299683 199579.59375 476.347198 5422.916504 479.314331 24735.453125 480.314148 5219.086914 496.334808 10981.859375 497.320709 6720.358887 508.277405 4702.868652 526.289673 17066.447266 565.33197 4541.295898 567.410706 4401.408203 END IONS BEGIN IONS TITLE=CCMSLIB00013579426 PEPMASS=466.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0218; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579426 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579426 SCANS=405 52.259708 1731.687622 55.045883 1432.056641 55.054665 21414.783203 57.070461 2669.533447 58.235313 1301.872437 59.049732 2904.880371 59.06089 3182.616699 61.169441 1446.386841 63.687294 1361.753784 67.054604 30142.474609 69.033882 2334.552002 69.07019 17913.275391 71.049446 9480.185547 71.085953 1681.995728 74.096886 1808.405884 76.039551 251974.84375 77.042755 3518.712402 79.054337 23305.523438 81.070061 106353.03125 82.073395 8318.658203 83.049255 9603.290039 83.08564 31395.105469 85.064896 71170.398438 86.068222 2407.269287 91.054176 15913.780273 93.069962 68690.773438 94.073196 3798.769531 95.049225 8674.058594 95.085495 116081.75 96.08873 6801.902832 97.064949 11767.34082 97.10128 11523.112305 98.104393 2268.614746 99.04406 16981.386719 99.080421 3209.498779 101.070992 2261.552734 105.033546 2024.873291 105.069893 52118.675781 106.07283 2535.429688 107.07827 3696.155518 107.085541 110946.695312 108.011314 15382.657227 108.088913 11186.951172 109.064766 7291.825684 109.101212 79349.953125 110.104523 8878.448242 111.08046 13490.90625 111.116783 2473.501953 112.075745 8352.37793 113.096031 1923.120728 114.054802 11630.922852 117.069756 16365.825195 119.085533 59821.886719 120.088951 3211.312256 121.064331 3282.775146 121.101219 95461.429688 122.104523 8215.614258 123.042038 4260.565918 123.080414 28390.548828 123.116814 36638.628906 124.783234 1596.416382 125.096252 22862.449219 126.021957 583495.4375 127.02504 10976.959961 127.075859 2245.81543 128.018005 3020.643555 129.069824 2947.985596 129.090607 1680.132446 130.049683 2162.30542 131.08551 41304.382812 132.088882 3278.433105 133.101135 71647.398438 134.104279 8349.78418 135.080887 12910.683594 135.116791 108561.453125 136.120255 9957.443359 137.096237 20180.564453 137.132462 7860.470215 138.091324 7198.59375 139.075104 2596.205078 139.111938 2985.19751 141.091278 2403.875977 143.085541 19617.425781 144.064682 1895.653687 145.090286 3473.441895 145.101212 65097.339844 146.103867 3949.490967 147.080688 2354.15332 147.105331 3524.941406 147.116837 86567.789062 148.120392 10872.495117 149.060089 3034.268799 149.096115 25378.484375 149.132446 78967.8125 150.135574 9610.348633 151.11174 15940.488281 151.148712 1702.922607 152.106781 2558.909668 153.091736 2603.470703 155.085449 10667.972656 155.106308 2569.599854 156.065598 16059.805664 157.101212 49804.984375 158.081284 159987.328125 158.102798 5552.349121 159.083832 10281.450195 159.116882 104989.796875 160.120087 14066.540039 161.095901 3994.332764 161.132553 67168.71875 162.136032 10972.413086 163.074646 2036.769775 163.111572 27302.728516 163.148178 47325.113281 164.151077 7017.732422 165.090393 7062.53125 165.127487 14350.015625 167.069382 1764.805054 169.10083 21802.642578 171.116852 43318.980469 171.98587 1834.00415 172.09671 3533.778076 172.120361 6270.210938 173.096039 8588.19043 173.132492 38554.636719 174.135712 7452.673828 175.112335 19741.160156 175.148407 49385.347656 176.15094 7506.882812 177.127365 47438.632812 177.163666 16253.990234 178.130875 3437.472168 179.105865 1665.493164 179.142715 5906.083496 181.101044 6840.062012 183.101151 5125.370117 183.116577 30405.455078 184.096817 9548.789062 184.120468 3987.456543 185.096283 10804.652344 185.132568 50008.515625 186.1129 2305.719238 186.135864 6699.341309 187.111832 17264.041016 187.147934 42926.953125 188.151657 9272.012695 189.112091 3092.405273 189.127213 19503.242188 189.163742 42515.960938 190.130737 2415.558105 190.16716 3448.429443 191.142609 23839.376953 191.178665 1974.250366 192.146439 3841.127197 194.047684 1922.906372 195.117203 9296.268555 196.120163 2268.138184 197.132416 22317.429688 198.11261 17589.960938 198.135712 2231.592285 199.114655 7028.635742 199.14801 100655.46875 200.133957 2494.833496 200.151428 19428.867188 201.126541 3431.828857 201.163757 52738.6875 202.16655 15905.624023 203.143188 16091.179688 203.179062 26442.287109 204.146225 2304.23291 204.183426 3490.621826 205.158615 10155.376953 207.861282 1888.214966 208.06395 46764.039062 209.066437 2991.505371 209.132553 200886.359375 210.112625 8793.65625 210.13591 32930.980469 211.14801 59032.160156 212.127838 10730.711914 212.151718 10258.376953 213.129684 6106.544922 213.163727 156508.890625 214.167252 25727.980469 215.143097 9838.90332 215.179642 40175.574219 216.182526 9839.634766 217.159225 9394.100586 217.195358 14006.15332 219.174927 6920.707031 221.133774 3136.982422 222.079391 15328.246094 223.095535 1933.412476 223.148438 35791.011719 224.127991 10059.40332 224.151093 7557.193359 225.163742 49428.433594 226.146011 2037.242798 226.167099 12458.224609 227.1436 144715.09375 227.178909 97704.21875 228.128586 1829.469727 228.147644 22278.876953 228.181915 16452.267578 229.158737 30983.945312 229.193878 16289.686523 230.162003 6692.610352 231.174362 21233.945312 231.211227 6305.981445 232.176453 1993.30603 233.19017 2815.723389 234.079514 7730.904297 235.147568 6387.724609 236.095367 4145.279785 237.163971 26687.746094 238.144089 6400.79834 238.167023 8173.969727 239.179382 27076.935547 240.182007 3479.220703 241.158783 25702.162109 241.194901 58133.644531 242.1633 2548.295898 242.198303 12269.56543 243.174438 24462.359375 243.210541 2342.870605 244.177551 3447.50415 245.190369 12196.146484 248.094498 2960.55249 249.109955 2515.87915 249.165512 11932.152344 250.142853 7754.956543 251.125061 7798.725098 251.179047 8100.211426 252.158798 6418.461426 253.159332 2356.881104 253.19548 14549.233398 254.198456 6839.670898 255.174347 17010.234375 255.211105 3054.737549 257.190369 2471.062988 259.202454 2940.294434 260.094513 2228.033936 262.110504 3306.946045 263.179382 18340.441406 264.157959 2688.20752 264.183807 2860.632568 265.195099 8282.411133 267.209259 7923.23877 269.188324 2307.362549 276.126831 14858.611328 277.193787 11899.666016 278.173126 3598.283203 279.210449 7271.439453 281.191956 4939.168457 281.224884 4114.411621 282.192657 1878.054443 283.206421 2225.589111 283.242126 2122.612061 288.125458 7105.274902 290.141785 10924.867188 291.148102 2397.466797 291.210785 2677.876221 293.225403 20919.066406 294.229279 5971.459473 295.204773 24112.388672 295.241486 32613.777344 296.210205 3641.124512 296.244354 4119.638184 299.27301 3117.314941 302.141296 18703.285156 302.174011 6986.794922 303.144867 2133.771729 304.155426 7799.062012 304.18988 9009.702148 305.192688 1989.917725 309.221893 5274.37793 309.256958 19210.287109 310.258514 3184.949219 316.156403 11204.392578 316.192535 6672.876465 318.206116 7831.820801 319.241821 231034.71875 320.245331 62031.816406 321.26001 2030.577271 322.258789 3048.364014 323.272736 101828.984375 324.276581 33017.570312 330.173004 8814.388672 332.186462 2150.708252 337.252289 425562.5625 338.255707 115858.429688 340.270935 3883.387695 341.283997 99706.609375 342.286743 28709.621094 344.189178 5842.0625 355.262512 11770.594727 356.189301 2746.458496 369.153198 1789.6521 370.203552 6994.58252 370.243408 3318.987793 384.220734 7044.874023 394.274048 7735.268066 395.276886 3777.613037 412.284607 596128.25 413.287872 199634.375 430.295197 108382.054688 431.251801 2077.459229 431.299377 33414.144531 447.345551 19096.625 448.300476 7694.280762 448.352386 6547.371582 449.305573 4064.808838 465.28479 12938.805664 466.298676 182073.703125 467.225861 9728.369141 467.307556 48288.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579427 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Glycocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579427 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579427 SCANS=406 76.039955 14693729.0 79.054916 851702.1875 79.058716 133442.953125 79.925751 148454.390625 81.070503 3184626.25 83.085899 616846.125 85.065323 2851643.0 91.054703 1297854.5 91.918175 201756.265625 92.983513 230656.25 92.988235 240661.34375 93.070366 2366942.25 95.049576 247564.078125 95.086052 3807837.75 97.06514 237659.796875 97.101654 451476.125 99.080788 249757.5625 105.070282 3621583.25 107.085922 4770797.0 109.064941 383802.5 109.101562 3289230.0 111.080597 510907.15625 111.117386 166731.9375 112.075844 1110275.125 114.055298 846676.1875 117.070389 886822.5 119.085732 3577014.25 121.101448 2901396.75 123.080597 1718693.125 123.117119 1288288.375 125.096436 1112862.125 126.091293 214677.578125 127.696976 160654.5625 128.061859 260880.140625 129.069962 430578.40625 131.085648 2949734.25 133.101364 3933420.0 135.080261 680453.3125 135.116898 2730937.25 137.0961 580081.5625 137.132568 258699.828125 138.091141 504515.78125 140.070084 179180.078125 143.085648 2101592.25 144.065811 233428.75 145.089722 300544.78125 145.101135 4545107.0 147.079697 211973.484375 147.116898 4489705.5 149.095963 1421123.375 149.132736 1042458.5 151.111771 489372.75 152.106995 627634.0625 155.085709 1346405.375 156.065918 1130047.125 157.101227 4832165.5 158.081238 13954394.0 159.116928 7787450.5 161.095551 370430.71875 161.132538 3619189.5 163.112061 868764.25 163.148239 443618.25 165.12706 413135.84375 166.122375 384869.59375 169.100937 2591820.5 171.116776 4235165.5 172.096115 806864.1875 173.0961 615045.75 173.132645 2725280.5 175.111664 1486539.0 175.148209 2107608.5 177.127563 1022645.6875 178.123108 186546.46875 179.08493 226521.65625 181.101105 780559.5625 183.11702 3626582.25 184.097076 905034.1875 185.096542 1057527.125 185.132477 5266579.0 186.112061 261121.609375 187.112167 1721481.75 187.148193 2505121.5 189.127075 1712141.375 189.163696 1313693.625 191.14299 682755.0 193.101959 199134.40625 195.117126 1250074.375 196.124634 247896.046875 197.132614 3394443.5 198.112595 2434718.75 199.148209 10623080.0 200.12767 373016.25 201.127518 457983.875 201.163849 2865042.75 203.142624 1034501.875 203.179993 289404.96875 207.117371 265086.71875 209.132523 25483810.0 210.112305 935614.0625 211.148239 7083346.0 212.128571 896675.4375 213.127777 687924.9375 213.163773 14426913.0 215.144562 845709.0 215.179688 2607015.5 217.158203 729077.125 221.131607 334204.78125 223.148239 4896326.5 223.169876 302979.71875 224.12796 1425471.25 225.163879 6232326.5 226.143082 305879.96875 227.14325 17287488.0 227.178543 9683591.0 229.158478 3441629.0 229.194 243811.875 231.174133 1040220.8125 233.190674 204575.078125 235.147629 789475.5 236.12764 287838.0625 237.163895 3826240.0 238.143326 674024.6875 239.142441 197853.4375 239.179581 2740048.25 241.158569 3385026.5 241.194931 5464816.5 243.174408 2694122.75 245.153244 164217.40625 245.190262 746441.0 249.163895 1673114.125 250.144272 808577.875 251.179749 1205345.125 252.158951 581662.3125 253.157806 405037.9375 253.195251 1149339.0 254.202545 265187.125 255.173874 2521289.0 255.211426 414593.71875 257.189606 405449.8125 263.179413 2679305.25 264.159119 419104.9375 265.195374 815719.625 266.174103 563178.4375 267.17453 431299.125 267.210144 367460.28125 269.188812 400511.53125 277.194855 2365025.75 278.175293 864516.75 279.209747 841222.3125 281.189453 1330911.875 281.226135 576119.3125 283.206268 381622.90625 283.242035 259784.671875 290.174927 557897.375 291.210541 667438.375 292.189301 204198.921875 293.226227 3498018.75 295.205719 3038176.75 295.242065 4290299.0 302.174652 738926.0 304.190399 1366004.25 306.205811 187195.84375 309.221161 726534.8125 309.257538 3095998.0 316.189331 892071.8125 318.205139 1401697.25 319.242004 37192448.0 330.204956 285635.46875 332.222626 366734.46875 337.252533 64740968.0 355.263184 1638311.375 356.222168 270881.375 358.236938 434244.6875 366.279419 379426.28125 370.237244 907396.0625 394.275024 1284328.125 412.284698 102870904.0 430.295319 17530566.0 448.30545 1835521.125 466.319092 415133.125 END IONS BEGIN IONS TITLE=CCMSLIB00013579428 PEPMASS=466.311 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0218; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579428 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579428 SCANS=407 50.900906 1548.55835 55.018604 1998.068726 55.054787 24309.691406 59.049629 4903.350586 59.060844 4264.509766 60.052952 1868.623901 65.769394 1780.629395 67.054565 36955.703125 68.057976 2491.666992 69.033913 4824.952148 69.070366 20890.396484 71.049561 11713.198242 74.534111 1667.810669 76.039619 175165.9375 77.043007 2446.360596 79.054558 23980.5 81.065323 3953.210693 81.070122 115323.15625 82.073494 7880.991699 83.049309 11418.224609 83.08577 37498.628906 84.089333 2446.795166 85.065002 67342.585938 87.715225 1948.38147 91.054214 21189.341797 92.903847 2325.267334 93.064529 2895.74292 93.070084 60169.914062 94.073486 2954.06543 95.049156 9030.96582 95.085648 122712.625 96.088974 4331.533691 97.064835 13422.154297 97.101395 20008.019531 98.104698 2717.277588 99.044044 19024.597656 99.080475 10447.609375 100.039238 2032.159668 101.059258 2354.005371 101.070763 3394.893555 103.597694 2213.088623 104.770721 1849.884399 105.033638 2533.121582 105.070007 47967.914062 105.076393 3098.776367 106.073662 2742.035645 107.085587 113952.96875 108.011459 16378.487305 108.089012 7636.045898 109.064796 11139.645508 109.101311 82796.4375 109.722298 2056.074951 110.10463 7723.228516 111.080795 13780.756836 112.075653 3428.060059 113.096275 2368.046387 114.055 3187.317627 117.070107 12681.022461 117.699539 1717.192139 119.085686 49698.003906 120.08886 2534.189209 121.064651 2680.915527 121.101311 103404.226562 121.109932 3968.706543 122.104691 8232.769531 123.042084 3196.735107 123.080482 24830.419922 123.116959 37994.539062 124.120514 2243.786133 125.060158 2439.674072 125.096245 26889.958984 126.022057 668996.9375 126.099564 4058.725098 127.026184 16095.519531 127.111839 2131.014404 128.017746 3595.979004 128.034439 3060.566406 129.069687 3133.761475 131.085571 36994.96875 132.088715 2454.775146 133.101181 67858.515625 134.104874 9371.402344 135.081009 14553.038086 135.116913 131768.65625 136.120651 15760.888672 137.096298 17216.533203 137.132812 11113.567383 138.100067 2587.206299 139.075562 2238.425781 139.112015 10979.845703 143.085785 22185.283203 143.106842 3002.934814 145.101257 59838.785156 146.044876 15681.763672 146.10466 3648.507324 147.080215 2506.098389 147.116974 79742.210938 148.120453 4435.147461 149.059448 10619.731445 149.096497 28147.427734 149.132614 89062.601562 150.136002 13504.365234 151.112137 18428.568359 152.106171 3234.469482 153.090668 3942.947266 155.085556 9249.4375 155.106674 2301.178467 156.065857 3865.755615 157.087555 3039.462402 157.101105 29965.925781 158.081451 137328.3125 159.083786 11634.476562 159.117142 87586.921875 160.120239 10646.890625 161.09642 10932.744141 161.132736 64173.066406 162.135834 11694.574219 163.074463 7857.304688 163.111847 32086.029297 163.148315 57855.757812 164.116547 2721.482178 164.151733 9020.232422 165.090042 4061.943848 165.127686 9546.978516 167.106842 4708.895996 169.101334 15175.865234 171.102982 3990.955566 171.116989 32756.712891 172.097122 3640.737061 172.12027 2808.737549 173.096008 3388.327637 173.13266 43735.351562 175.111633 15745.553711 175.148346 44492.628906 176.151352 11186.1875 177.127563 60134.734375 177.163651 31856.525391 178.130997 3063.615723 178.167145 2993.324707 179.143036 4061.225586 181.101501 3250.231445 183.102737 5538.572266 183.117096 19179.546875 184.097305 3838.444336 184.120529 2170.081299 185.096939 10824.594727 185.132782 42342.988281 186.135849 3324.274902 187.111938 15158.672852 187.148193 49975.050781 188.151505 4409.717773 189.112137 6858.525391 189.12764 16325.866211 189.163788 37882.082031 190.115555 2511.51123 190.167267 8687.238281 191.143097 29435.423828 191.179779 2646.189941 192.147491 2407.638916 193.159317 3044.669189 195.116943 10106.166992 195.136383 2027.02063 197.132645 16797.142578 198.112549 15324.595703 198.1353 3151.520996 199.112335 2857.045898 199.130661 3796.109619 199.148239 77897.507812 200.150833 14831.84668 201.126816 2689.250244 201.163834 47904.480469 202.167694 11634.576172 203.143234 8410.914062 203.180038 37610.042969 204.183441 4321.866211 205.121765 2439.661621 205.15976 15218.228516 208.064011 58125.9375 209.067398 2844.30249 209.113403 4995.796387 209.132904 118323.59375 210.113358 8393.628906 210.136124 23684.048828 211.148468 37418.230469 212.128311 9153.458008 212.152039 3711.159424 213.12915 4198.755859 213.163895 109130.921875 214.167084 24286.728516 215.144043 7218.992188 215.179718 33548.753906 216.183685 9843.912109 217.159409 11157.666992 217.194565 20505.570312 219.175598 10122.380859 222.080017 16682.501953 223.14946 24936.597656 224.12886 20024.347656 225.164307 33832.886719 226.167816 8466.90918 227.144379 86834.414062 227.179276 72633.976562 228.149246 14269.1875 228.183121 12912.132812 229.159134 24919.179688 229.194305 15208.169922 230.161545 2839.139404 231.174011 15795.868164 231.211533 3799.138672 232.177704 3129.502441 233.189621 3276.968994 234.080139 8725.039062 235.148376 2270.831055 236.095062 7672.737793 237.163864 18711.949219 238.167343 3967.57251 239.180573 15266.942383 241.158783 18208.326172 241.195282 46964.152344 242.198471 3353.749268 243.17485 18105.527344 243.210526 3747.710205 244.177765 2226.789551 245.13855 3351.640137 245.189972 21913.269531 245.226486 3167.148926 246.142654 4494.564941 248.096191 3437.618164 249.165268 4451.313965 250.113144 6225.766602 250.143021 2915.80127 251.124451 4287.413574 251.179443 4495.932617 253.162598 2284.674805 253.194901 15550.586914 254.202606 9608.133789 255.173737 15876.678711 255.210541 17355.757812 256.213531 3482.637207 257.190521 3189.956543 257.226929 3881.935059 259.205872 3703.571045 260.156921 3651.811279 262.111237 7958.456543 263.179138 11533.384766 264.126404 2340.944092 264.158691 2767.183594 264.185028 2498.966064 265.194519 3561.960938 267.210266 9288.592773 273.221497 3173.908936 274.110138 3008.616943 276.126068 19493.287109 277.195099 7558.914062 279.210052 3178.48291 281.190643 8149.625488 281.223175 5324.706543 288.125519 8531.013672 290.143036 17746.5625 293.227173 18029.109375 294.230499 2127.437012 295.205627 14043.741211 295.241608 37229.570312 296.208862 3772.783447 296.245026 7886.956055 299.272491 2872.282227 302.140991 24880.650391 302.174561 6521.171875 304.157898 13016.261719 304.189331 3752.632324 309.223602 3244.64209 309.258545 11675.617188 310.260254 2479.07666 316.157745 14515.96582 318.173248 4382.788574 318.206207 8343.130859 319.242004 150805.40625 320.245697 44411.359375 323.273254 132215.40625 324.276459 36477.769531 325.160736 3293.771484 330.172699 8053.82666 337.252502 288977.125 338.256226 89799.140625 340.273102 3385.138916 341.284332 129238.90625 342.28775 35816.957031 344.188141 7771.441406 351.178345 3933.937256 355.263641 8557.730469 356.188416 7770.950684 358.203491 4357.95752 367.274017 3192.971191 370.204315 11400.203125 384.220703 10902.410156 394.274628 4063.888184 412.285065 427402.1875 413.288513 130265.523438 430.254578 6369.369629 430.297028 85820.140625 431.254913 2948.806641 431.301025 27766.873047 447.347015 17314.933594 448.302399 19409.0 448.359314 2755.205322 449.309357 3299.731201 465.238647 8262.455078 465.288544 10988.891602 466.299103 220621.25 467.218811 5964.466309 467.23819 8242.094727 467.306946 77804.164062 END IONS BEGIN IONS TITLE=CCMSLIB00013579429 PEPMASS=466.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0226; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00000578061, GLYCOCHOLATE) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579429 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579429 SCANS=408 76.040031 22155.277344 76.837166 3503.747314 76.84433 4135.768555 77.818398 3228.313721 79.054924 6842.592773 79.98526 2823.621094 81.070534 4674.79541 85.065498 4177.060547 86.097137 5291.611328 93.070206 4000.322021 95.085876 6144.023926 97.065285 4084.27124 99.336609 3246.439697 105.070145 3879.731689 107.085991 7621.777344 108.778931 2898.864746 109.101112 5505.400391 119.085983 6603.960938 121.1017 3381.712891 123.08046 3768.903809 125.05983 37587.875 126.666054 2623.539795 133.101044 3492.905762 137.023193 3626.29126 139.075317 4389.056152 140.353668 2770.573975 143.085785 4835.013672 145.101624 5664.315918 149.096069 3719.599609 157.101639 3920.822998 158.080902 18217.246094 159.116882 7945.696777 161.132553 4955.11377 169.101151 3441.903564 171.11792 4923.453613 173.13295 3692.483643 181.102829 3017.609619 183.11734 5284.600098 185.132584 5864.296387 187.148056 3631.542725 194.117783 139700.5 199.148026 13793.28125 208.133362 14865.883789 208.882294 3677.355957 209.132629 35774.035156 211.147675 8029.451172 213.164246 11852.366211 215.177551 3283.981445 223.148193 7051.950684 224.128525 3166.345215 225.163147 9062.06543 227.142822 20559.898438 227.179565 12424.802734 229.158508 6800.484375 239.138733 3154.099365 241.159775 3216.308594 241.195236 9237.780273 251.178925 3193.732666 253.193542 3503.411621 255.175156 5750.580078 261.197052 3639.401855 277.19458 4225.651367 281.192291 3135.616455 293.227783 6040.803223 295.207611 5342.054688 295.240631 4539.571289 304.193359 3207.414551 307.169189 4850.862793 307.20163 100409.90625 307.359894 4344.26709 307.444214 3082.125732 319.241486 45139.617188 320.17038 3660.930908 321.179596 7407.554199 321.216461 5989.064453 335.194824 11913.9375 337.252716 90051.390625 412.284851 140767.140625 422.219116 4289.254883 430.296387 28339.990234 466.247009 8031.271973 END IONS BEGIN IONS TITLE=CCMSLIB00013579430 PEPMASS=466.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0213; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579430 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579430 SCANS=409 52.503914 6138.314453 65.988701 6743.929199 76.039253 241195.546875 81.070015 13657.856445 85.064598 59844.105469 93.070061 11675.490234 95.085533 43037.695312 105.069977 13452.179688 107.08564 51977.351562 109.064888 43411.972656 109.101189 35538.316406 111.043961 12201.30957 113.059578 20095.375 114.054977 11517.130859 119.085312 17874.371094 121.101097 32864.820312 123.116867 18413.734375 125.689178 8109.717285 131.085434 34502.386719 131.908737 10198.047852 133.101059 34745.210938 135.116714 33581.925781 143.085709 11710.387695 145.101395 50606.070312 147.116745 60016.835938 156.065445 10091.615234 157.101257 40269.507812 158.081177 206404.375 159.103516 14582.666016 159.116348 105066.195312 161.132462 43725.042969 163.11171 12256.542969 169.101654 10970.438477 171.116547 18065.107422 173.132431 31619.564453 175.148087 30635.816406 177.93428 9728.302734 183.115433 15740.157227 184.096619 12323.553711 185.132248 41643.320312 187.112167 9276.27832 187.147873 35835.570312 189.127579 12677.229492 189.16333 15650.65625 197.132507 44517.027344 198.112839 37092.246094 199.147858 96189.226562 201.1642 32351.453125 203.142715 14485.168945 209.132172 274578.59375 210.111618 8671.174805 211.148193 70753.796875 212.126907 16642.482422 213.128235 9470.474609 213.163574 172422.578125 215.179321 20012.259766 217.157822 11090.445312 223.147293 50080.175781 225.163101 65003.109375 227.142868 276460.0 227.177979 134786.625 229.157913 56735.402344 231.173492 18657.134766 237.163574 34344.496094 239.178741 32118.039062 239.839615 8879.506836 241.158951 47223.382812 241.193741 65075.484375 243.173859 37143.289062 245.190399 11724.454102 250.147659 8779.674805 251.179733 33363.703125 253.19455 71624.007812 254.199417 13238.650391 255.174164 34935.84375 263.179474 18566.279297 265.192596 12917.274414 269.189362 60245.636719 270.192841 14967.709961 271.204651 99497.242188 272.208069 19583.068359 273.218353 13097.494141 277.194427 19055.302734 278.173004 10144.739258 281.193909 8852.391602 281.225922 9952.485352 283.243713 13480.411133 287.199951 452930.78125 288.203735 152776.6875 289.214813 67378.703125 293.225586 37580.109375 295.204407 37513.859375 295.241089 53827.726562 297.222076 11088.982422 304.188416 13183.50293 305.21048 151642.84375 306.213409 65857.539062 309.257294 19780.40625 318.20752 15960.631836 319.24176 509943.59375 337.252136 798612.1875 355.261871 20025.140625 394.275635 14246.913086 412.28421 665236.875 429.299896 15746.011719 430.297638 41952.324219 447.304871 16242.126953 448.31308 15809.966797 END IONS BEGIN IONS TITLE=CCMSLIB00013579431 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0208; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680054, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579431 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579431 SCANS=410 52.131649 3982.776367 55.018398 5175.946289 55.054794 32132.568359 67.05455 55852.199219 69.033737 5693.02002 69.07016 35607.75 71.012955 25337.054688 71.049377 7301.241699 73.028664 34972.996094 73.405067 5946.305664 76.039589 649540.6875 77.219482 5857.411133 79.054588 44804.808594 81.070084 166278.4375 82.073181 6874.286133 83.049149 8627.65918 83.085686 57987.855469 84.075325 4474.069824 85.028656 66144.609375 85.064919 122531.976562 87.044159 6395.600098 91.054054 46261.46875 93.070023 122477.617188 95.085625 156212.546875 97.064926 12894.536133 97.100967 9086.287109 99.080284 8979.863281 100.075623 34716.335938 101.023369 10116.078125 103.039093 7798.224121 105.069946 124911.007812 107.049217 43865.773438 107.085648 179510.640625 108.052826 6668.272949 109.064835 43154.925781 109.101318 124138.257812 111.080208 8914.978516 112.075531 28632.244141 113.023521 45001.820312 114.054909 33178.507812 117.069916 20315.476562 119.085632 134999.09375 120.089134 7234.779785 121.06498 11801.067383 121.101219 168182.84375 122.104477 8050.222656 123.080589 50537.113281 123.116905 52531.875 125.096222 31314.904297 128.061844 6673.832031 129.069595 8468.018555 131.033661 27374.693359 131.08548 115329.320312 132.089203 7332.707031 133.101196 211966.78125 134.104355 12223.78125 135.071335 6095.62793 135.080521 105956.742188 135.116821 156037.25 136.084045 10183.674805 136.1203 12249.787109 137.096298 40026.808594 137.132278 10319.935547 138.091003 8515.678711 139.111908 9600.342773 141.018173 60787.15625 143.085846 61346.179688 145.101257 256821.796875 146.104538 7082.431152 147.080765 45788.101562 147.116928 199755.421875 148.119904 7616.185547 149.023453 7112.370605 149.096375 94375.734375 149.132889 97810.429688 151.111862 39010.527344 152.106277 7990.913574 155.085846 36162.175781 156.065231 33295.039062 157.101273 136021.125 158.081345 266057.625 158.103073 8179.421875 159.028824 43005.621094 159.116989 326418.75 160.12059 12173.864258 161.096191 150515.734375 161.132584 220297.359375 162.099701 34261.640625 162.135727 18931.267578 163.112076 76226.476562 163.148117 27729.015625 164.116348 7356.52832 165.127197 6937.188965 167.070236 32069.341797 167.084793 8160.541504 167.106796 7110.441895 168.074051 11445.998047 169.100937 70378.695312 169.122498 12598.826172 171.116974 123492.5625 172.097183 7448.977539 173.096054 19403.128906 173.13269 132582.046875 175.111877 116107.875 175.148102 102539.625 176.115646 11679.014648 177.127396 48925.476562 181.100754 11002.481445 183.116898 107195.84375 184.09697 10452.490234 185.096329 31310.580078 185.11705 9745.799805 185.132538 143121.046875 186.135529 8658.40332 187.112366 63495.753906 187.126434 6584.196289 187.131866 7341.568848 187.148041 100671.265625 188.152786 7773.953613 189.127411 186528.984375 189.163132 39327.691406 190.130814 31863.697266 191.143112 35716.457031 191.178497 8533.018555 195.116531 37466.53125 197.132401 130017.570312 198.111862 10186.919922 199.148209 279981.75 200.15155 10005.899414 201.127365 34868.035156 201.163712 66093.585938 203.142563 65940.320312 203.179626 8106.097168 205.158783 20701.263672 207.11731 6803.441895 209.132721 644249.1875 210.113617 10797.202148 210.135818 44014.097656 211.112549 10367.297852 211.148361 258375.296875 212.128296 10296.458008 212.150726 10639.818359 213.131134 38468.066406 213.163864 213865.0 214.166992 7248.661621 215.143356 51593.769531 215.180054 32728.451172 217.159195 45331.933594 219.175323 7250.635742 223.148026 123223.664062 223.168182 7327.266113 224.128098 21952.007812 225.164124 119198.78125 226.143936 7627.664062 227.143433 499399.3125 227.178085 134352.6875 228.146744 38787.308594 228.183212 8218.111328 229.15892 178818.640625 230.16214 12038.097656 231.174423 31660.074219 235.149033 26946.582031 237.163879 98438.273438 237.185593 20298.492188 238.144272 12847.946289 239.179855 67808.507812 239.555756 5346.710938 241.158951 61636.574219 241.195572 60239.886719 243.17482 54290.742188 244.214249 6814.29248 249.164429 43878.921875 250.144775 11216.463867 251.179321 30276.078125 252.160294 25005.421875 253.195557 98638.5625 254.199661 48681.066406 255.175415 79941.320312 255.197128 9449.551758 257.191223 12264.426758 263.179077 45111.027344 264.159729 35549.769531 265.194611 24927.507812 266.174988 24807.021484 267.174316 9047.585938 267.210938 9495.829102 269.189117 6427.88916 271.205566 524110.34375 272.208801 283143.875 273.184601 8421.554688 273.213165 21093.941406 277.195465 36752.574219 278.174561 30422.490234 279.211029 10963.879883 281.189728 26906.519531 281.225403 10833.695312 283.204865 8562.787109 285.12323 9045.760742 289.144226 62963.648438 289.215851 346666.375 290.147522 75604.390625 290.176575 20351.386719 290.219513 185788.484375 291.152832 8743.662109 291.211182 26351.537109 292.18985 19153.591797 293.225281 64800.140625 295.204468 33927.828125 295.241913 52657.589844 302.175171 25658.234375 304.191101 79827.90625 305.194366 7844.092285 309.220184 40204.214844 309.256775 36313.878906 311.237762 11069.920898 316.191071 13024.319336 318.205353 21023.277344 319.241974 774178.9375 320.24588 92462.039062 330.205383 8837.083984 337.252533 1189314.625 338.255951 134440.671875 343.128632 6699.946777 346.236938 8443.726562 355.263519 126771.945312 356.267578 8355.642578 360.254028 6087.59668 384.252655 6130.336426 386.270477 6135.521484 393.406525 5986.089844 394.270813 9666.924805 406.177277 28083.099609 412.285004 1203223.25 413.288422 144679.125 430.295593 247488.390625 431.297913 12708.868164 447.349396 40892.496094 448.306274 21767.498047 464.672821 6029.087891 465.244904 92846.070312 466.195435 62540.0625 466.252655 120396.421875 467.20105 6477.633301 476.734955 7009.427246 END IONS BEGIN IONS TITLE=CCMSLIB00013579432 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0217; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139073, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579432 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579432 SCANS=411 52.661091 2171.977051 55.018467 4209.15625 55.054806 20581.533203 57.070484 3392.814453 67.054596 27973.955078 69.03392 2391.935791 69.070282 28253.791016 71.049507 9615.293945 74.550858 2344.824951 76.039627 231872.46875 79.054489 14003.664062 81.070045 67313.460938 83.049393 3043.447021 83.085823 23729.455078 85.028587 14759.388672 85.065018 52422.242188 90.832382 3333.081787 90.837189 3123.523682 91.054207 13394.628906 93.069969 40956.15625 94.065369 2542.201172 95.049217 2400.658447 95.079559 2526.583252 95.085617 75156.75 95.205971 2107.453613 97.064827 10602.702148 97.101128 15189.319336 99.044228 2816.58374 99.08065 16807.919922 101.059814 5682.669922 105.070091 39544.035156 106.065361 2823.907959 107.085594 73560.21875 108.0812 5346.754395 108.088753 4776.763184 109.064941 8431.378906 109.101204 54757.550781 110.060112 3515.35376 110.104561 2557.554932 111.044258 4551.793457 111.080338 5795.663574 111.116997 5399.141602 112.075623 14045.385742 113.059708 5047.350098 113.096169 11198.677734 114.055183 9793.115234 114.066231 9387.65332 117.070282 12832.405273 119.085609 49710.097656 120.080986 20690.888672 121.101242 61000.0 123.080597 29217.322266 123.116913 21129.128906 125.059692 2501.952881 125.096291 14458.150391 126.021515 3026.243164 126.09137 3143.549316 127.111496 2428.815918 129.054794 5723.32666 129.06987 4087.915283 130.050186 2793.878418 130.065231 12873.585938 131.085571 39325.503906 133.101273 63045.160156 134.059814 7626.324707 135.080368 13449.460938 135.116821 45402.78125 136.075699 12401.848633 136.120224 3281.835205 137.096329 19260.427734 137.13237 4326.331055 138.055222 11033.681641 138.09137 4399.48291 138.402756 2307.686523 139.111984 3271.299805 140.002563 2209.016113 141.018433 18318.058594 143.085541 22312.365234 145.101227 51215.921875 147.080612 4148.483398 147.116821 58808.464844 148.120255 3196.096436 149.09668 23239.5625 149.132584 16729.521484 150.054596 2485.27002 150.091187 2673.361328 151.075439 3800.110596 151.112015 24993.599609 151.147827 2417.382324 152.070755 10268.84082 152.106262 2666.65918 153.090561 3734.605957 155.085602 13897.287109 156.065765 12362.669922 157.101105 40544.066406 157.121735 4702.17334 158.081467 129325.695312 159.084579 2653.23584 159.117111 103770.6875 160.120941 3477.235107 161.096222 10472.262695 161.13266 49251.195312 163.11203 17392.132812 163.148071 16520.162109 164.070831 9099.140625 165.12767 10657.314453 166.086838 3987.047119 167.085236 3188.356934 167.10701 9440.695312 168.102081 48504.472656 169.101532 23700.140625 171.116913 38670.476562 172.076096 9108.826172 172.096924 5550.359375 173.096603 10798.774414 173.132904 36603.296875 174.055054 17478.539062 174.091019 5736.288086 175.111984 18673.568359 175.14801 31431.140625 176.070648 2519.304199 177.127472 16469.71875 177.163544 16025.005859 180.102097 46814.925781 181.010284 5421.599121 181.101273 4249.437988 181.123016 2609.209961 182.081589 5690.68457 183.116943 34879.425781 184.096298 7707.223145 185.096176 13605.641602 185.132477 46308.8125 187.0867 4091.533936 187.11145 17161.851562 187.14798 33944.566406 189.127701 22039.548828 189.163727 13898.788086 191.106384 4547.952148 191.143204 11498.226562 195.117096 12947.396484 197.106979 3116.45752 197.133133 35638.804688 198.113205 16995.150391 199.02124 16904.828125 199.086884 14432.97168 199.111252 3138.148193 199.14827 101303.640625 200.106903 2665.118896 200.126251 2665.676514 200.151505 4836.622559 201.102188 12268.415039 201.127686 9381.839844 201.16391 34763.355469 202.083832 3078.144775 203.143692 13631.75293 205.121658 2361.298584 205.158859 14576.996094 207.11618 2736.178711 209.117493 14014.496094 209.132935 182451.046875 210.119049 15011.479492 210.137344 9009.878906 211.086639 26247.089844 211.123459 13949.548828 211.148285 69832.648438 212.093918 34245.777344 212.126511 17334.310547 212.150757 3049.277344 213.103714 18766.230469 213.12825 4951.674805 213.163849 111658.734375 214.167358 4388.176758 215.143982 5365.172852 215.179871 26737.644531 217.032501 8895.164062 217.100159 2291.260986 217.159119 11677.576172 217.195587 4251.33252 219.173737 3838.89624 223.148254 43635.46875 223.169876 23840.609375 224.091156 19732.910156 224.129028 9061.177734 225.102554 78213.640625 225.163986 60160.539062 226.10965 23441.722656 227.117981 16461.876953 227.143326 140221.859375 227.179001 70236.039062 228.146255 4631.879395 228.182724 5715.373535 229.158676 39217.4375 231.17395 23364.404297 232.389191 2739.17749 235.148224 10528.791016 235.169601 9393.564453 236.173187 3132.936035 237.103271 5414.728027 237.164017 25445.123047 237.184341 5088.734375 238.110641 14729.226562 238.144119 5512.204102 239.118408 26438.177734 239.179779 23206.349609 241.133453 30218.587891 241.159119 38460.003906 241.195999 35250.257812 243.112427 10955.889648 243.174164 38119.722656 245.190353 12338.292969 247.131287 4628.643066 249.163849 15269.735352 251.127548 4443.998047 251.179962 5140.80127 252.129791 4840.025391 253.096619 17854.046875 253.135361 18019.949219 253.157776 4855.441895 253.195114 9598.859375 254.136688 3393.212402 255.113113 4635.24707 255.172989 18942.189453 255.195938 4419.052246 257.128357 5255.155273 257.190308 3672.009277 260.13443 3076.567139 263.179932 14680.693359 264.159424 10025.836914 265.094055 2723.877686 265.195312 11168.875977 266.175262 4526.678223 267.113068 22808.478516 267.172272 4025.930664 269.093414 5041.992188 269.130127 10087.964844 270.09903 31808.441406 271.107635 103674.171875 272.113495 23761.599609 273.107635 29967.777344 275.176453 4092.799072 277.194153 12034.385742 278.173309 4413.205078 279.11319 11576.783203 281.12793 10167.490234 281.190216 13868.327148 281.223267 3268.862793 283.107666 25549.427734 283.143768 23969.785156 283.20575 4370.035645 284.114227 27093.701172 285.123047 241004.484375 286.128876 47011.484375 287.137329 14748.982422 289.116852 3264.245361 289.177368 5554.063965 289.217224 2706.129639 290.177582 9733.101562 291.120056 1847678.25 292.191345 2777.361816 293.187683 25897.205078 293.224518 23589.085938 294.188812 3011.338379 295.108337 4301.264648 295.2052 20225.701172 295.241516 28295.273438 297.122986 186257.921875 298.126312 24736.814453 299.13916 26804.228516 300.144531 10414.067383 301.153015 10423.452148 302.174713 4915.531738 303.128754 2775.629395 304.115387 3440.590332 304.19043 13218.62793 306.133026 9599.761719 309.226105 2473.335205 309.256989 19752.65625 313.117218 23031.580078 316.189941 12920.420898 318.12326 9359.223633 318.20694 17406.207031 319.241974 256058.0625 320.246185 27874.933594 325.118408 8594.875977 328.134003 2765.286865 330.131714 2955.166504 331.128784 62311.621094 332.138916 25573.140625 332.175903 4260.74707 333.146362 36327.972656 334.155609 18711.087891 337.252502 397199.90625 338.255737 42076.316406 342.15683 10942.770508 343.128967 168072.28125 344.134399 25690.935547 345.150574 3265.399902 346.156006 12635.881836 347.164307 16679.585938 348.171539 3798.336426 355.263458 29484.521484 360.170868 15422.862305 361.156921 12167.079102 362.158417 4472.078125 366.282043 2832.52124 370.154144 5191.340332 370.239868 2726.237061 371.134277 3479.918213 376.16626 4615.149414 378.144653 10369.339844 378.186249 5093.498047 384.170654 2956.769043 388.165649 99497.28125 389.149231 27463.683594 390.149689 15820.983398 391.15155 16127.262695 392.159271 9609.144531 393.168121 38924.257812 394.172729 11323.240234 394.277649 5645.922852 402.182495 4198.835449 403.166046 3189.329102 404.156616 4616.818359 404.203003 4101.58252 405.177704 14476.303711 406.176575 472597.9375 407.180145 74580.039062 412.285065 575126.0625 413.288635 60797.085938 420.194855 9586.636719 421.178741 3988.263428 430.175995 20665.166016 430.295624 169856.953125 431.298615 24765.585938 447.281921 3063.824463 447.347229 15293.40918 448.187225 59766.601562 448.303009 3434.16626 449.185638 11484.069336 451.171478 3225.902344 465.18988 22306.060547 465.288788 4592.527344 466.197388 1198782.75 467.148834 35683.601562 467.201385 189968.625 END IONS BEGIN IONS TITLE=CCMSLIB00013579433 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579433 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579433 SCANS=412 55.055031 8443.240234 57.034267 1561.269653 58.065548 13764.850586 59.049751 2045.250244 60.044785 15325.953125 60.081501 2875.861084 61.040348 6426.955078 67.054398 10396.482422 69.034271 1703.855957 69.070076 11965.670898 70.06588 8181.450195 71.049576 2663.874756 71.086166 5329.121094 72.080948 12732.698242 73.658783 1075.009644 74.060776 1623.184937 76.035484 2431.258789 76.039482 59454.90625 76.075829 21718.427734 78.455315 1171.552246 79.054497 10216.075195 81.069946 41068.875 82.073715 2588.688477 83.049973 6266.799316 83.086304 8835.204102 84.081512 7616.334473 85.064919 14676.419922 86.096497 15968.486328 88.040009 1390.255737 91.055122 7581.411133 93.069939 17745.232422 95.049843 2749.133301 95.060738 1301.776367 95.085434 33532.714844 96.08934 2291.203125 97.065758 7358.775879 97.101959 2447.36377 99.080414 37217.679688 101.060722 8060.023438 104.107903 1675.490845 105.070045 17396.386719 106.07428 2110.562012 107.050179 1914.088013 107.085472 27102.583984 108.081734 1238.087158 109.066376 5680.852539 109.101341 23449.578125 110.072403 4990.120117 110.105728 1522.723877 111.081627 5433.230957 112.076622 1730.253296 113.061325 1248.81189 113.096603 1682.195923 114.05587 1824.358154 115.076653 5435.615723 116.07196 2548.463867 117.07106 2997.456787 118.086182 10974.400391 119.087059 16365.670898 120.067139 1346.210938 120.082115 5181.114746 120.089951 1568.756836 121.039757 10066.416992 121.065796 2699.309082 121.101265 24282.767578 123.045532 2111.665283 123.080338 12695.642578 123.11837 8445.18457 124.077385 7370.145996 125.097755 9065.405273 126.022156 9882.131836 126.092628 1784.313965 127.113029 1868.99939 127.199196 1235.296143 129.071152 6996.013672 130.051514 1451.31897 130.087845 1449.505371 131.085678 13531.231445 132.102493 3573.353516 133.101456 26345.988281 135.081573 3022.148926 135.117004 16950.632812 136.076981 2856.737305 137.048019 1274.538696 137.061096 2336.590332 137.096695 9305.920898 137.133606 1626.026855 139.04071 3533.299561 139.050308 48689.378906 139.112518 3889.10083 140.055054 1784.961426 141.092773 2998.476074 142.31778 1360.39624 143.087555 13966.181641 143.571365 1577.171143 144.09024 1576.040649 145.101379 29024.09375 145.431198 1250.073608 146.106476 2055.789307 147.081619 2383.932617 147.117035 28036.601562 148.121323 3088.289551 149.096008 10241.488281 149.132355 9354.004883 151.113708 6175.952148 152.072113 2067.813965 153.092514 1332.262817 155.087418 5868.984375 155.10817 2155.354736 156.066879 3124.998047 156.078491 2306.548584 157.101028 19702.267578 158.081024 25026.029297 159.083252 1972.000732 159.104141 4389.862305 159.116547 37852.953125 160.121597 3200.991211 161.097961 1622.255127 161.132507 24500.527344 162.137192 3100.39917 163.07637 1530.823853 163.111435 10439.902344 163.149155 2807.690918 164.07225 1823.914551 165.093155 1652.802612 165.128677 2692.185547 166.088242 2401.708496 167.107742 1916.156616 169.101181 13161.849609 171.119186 16666.5625 172.122223 2476.04126 173.098465 6283.383789 173.118896 4376.122559 173.134796 18898.263672 174.138092 1581.030151 175.114517 9538.439453 175.148178 10148.22168 177.093277 2398.650391 177.1297 6502.723145 178.13179 1650.200195 180.104553 6517.603027 181.103073 2362.23584 183.119293 10335.970703 185.132736 17701.375 186.137924 1779.357788 187.112778 4025.033936 187.14827 10533.642578 189.130295 5867.790527 191.108978 1860.723267 191.145355 5977.264648 193.124161 1769.897705 195.12001 5935.171387 197.132553 15264.129883 198.139511 2325.460938 199.116241 1740.841919 199.148346 26402.833984 200.154526 6244.233398 201.130722 2876.770752 201.164307 9479.865234 203.145905 5236.780273 205.161606 1946.007935 207.120346 2016.657349 209.13266 31647.068359 210.116318 1783.242554 210.139389 6752.393555 211.116409 2492.301514 211.148209 44295.613281 212.154938 7709.597168 213.130447 2799.227295 213.163986 21396.664062 214.169769 3204.110352 215.144287 3630.188232 215.18158 5062.931152 217.161652 2769.67627 221.156067 1900.307007 223.148285 11712.144531 224.153473 1652.423218 225.130539 1699.72522 225.163696 15451.885742 226.169586 2616.229004 227.143448 17574.351562 227.182846 13909.744141 228.149689 2873.429688 229.158691 11349.451172 231.176056 2469.019043 235.150787 7855.867188 237.163834 9316.285156 239.145126 2489.000732 239.179611 10015.145508 241.157898 10855.374023 241.198425 5200.121582 242.164215 3069.056885 243.177719 7853.809082 245.19162 2068.39502 249.166092 3095.850098 251.17865 11001.459961 252.18634 10722.5 253.15799 13193.40625 253.194321 22074.316406 254.200867 4640.563965 255.177414 6448.868652 255.212677 3046.789795 256.180145 2198.193604 257.159424 1407.042358 258.194885 1551.153931 259.172119 2097.620361 263.182739 3120.222168 265.196594 1932.334717 267.178711 10851.219727 267.215729 1558.785522 269.193848 10756.089844 270.196777 16087.041992 271.146423 2530.326416 271.173492 11369.577148 271.20874 24983.417969 272.177185 2334.589111 272.211365 5317.773926 277.19928 1760.27356 279.21344 3064.623779 280.217957 1633.590454 281.132568 1693.143311 281.193817 2957.915527 281.228882 2931.477783 283.172729 2252.078857 283.207031 2034.297485 285.188354 5903.272461 287.203186 2407.94751 289.221039 2034.069824 293.230438 2297.576904 295.209015 3073.096191 295.244934 2399.789551 297.189819 4900.708008 297.225311 8789.03125 298.226013 1936.770508 299.106232 3263.965332 299.138092 63282.238281 299.23877 2258.362305 300.141235 10545.59082 309.226257 2607.530273 309.261719 2797.72998 310.268005 1847.820557 311.204834 2792.460693 315.235443 1954.317139 316.238708 2146.975586 317.229492 2914.391357 319.241943 35476.210938 320.251495 8899.322266 325.257721 1801.591187 327.235718 2156.04126 331.193756 3036.112793 335.236572 17233.005859 336.242126 4324.488281 337.214874 3386.874512 337.25177 64076.675781 338.254944 17813.689453 339.268524 1523.849121 341.253601 2385.969727 343.130157 1596.021973 343.168091 2703.564453 344.178436 2300.477295 345.144348 58270.628906 351.235016 1753.723877 353.246979 57794.125 354.250092 17272.789062 355.261841 12883.053711 356.272064 2589.176758 369.246643 2236.422363 371.258026 49301.492188 372.26123 13524.589844 373.277283 1810.94519 377.288879 2269.18042 389.273376 2784.994873 395.299805 4793.461914 406.219238 1744.106812 407.221954 1706.950806 408.201141 1919.234741 411.293732 2561.287354 412.283966 67409.132812 413.297668 21283.449219 414.304352 2615.847412 429.306427 1808.618774 430.303162 36183.949219 431.311859 10200.364258 432.312439 1585.383423 443.275452 1521.058105 447.349182 13260.131836 448.231628 1603.035889 448.30069 1699.39624 448.356079 8251.208984 449.269745 3033.462158 466.234558 42556.21875 467.282715 30778.462891 468.227692 1648.904297 468.307404 2043.328735 END IONS BEGIN IONS TITLE=CCMSLIB00013579434 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] glycocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579434 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579434 SCANS=413 50.912556 922.21814 51.048744 920.846313 51.690281 1056.651245 55.054626 1208.4198 63.020195 1057.668091 64.246315 1053.871094 67.054871 1192.884644 76.039536 19751.558594 81.070053 3198.797852 83.08535 1209.877319 85.065155 2268.154785 93.069756 2112.366699 95.085594 4604.883301 105.070091 1382.88855 107.085533 6224.229492 109.101105 2407.735352 110.071609 1253.138306 112.956512 1178.033325 116.070915 2498.80249 119.085106 2592.183838 121.100945 4226.854492 125.095581 1752.126099 133.101288 6195.714844 135.117233 5498.074707 145.101166 5121.224609 147.117157 8274.477539 151.073776 1291.760376 151.324783 1347.38501 158.081268 10874.961914 159.117111 6529.17041 161.132141 5285.381836 166.847275 1210.442139 169.100845 2014.593506 171.117004 2098.206055 173.132477 3176.087402 175.148636 1595.001587 183.116669 1612.316528 185.132614 2927.047852 187.147171 2074.070801 197.132584 2189.306152 199.148285 6187.169922 201.163986 4856.300293 209.133179 7617.216309 211.148727 6237.832031 213.163864 8943.428711 215.179672 2005.460938 223.148621 2575.381104 225.163986 6571.763184 227.144318 2585.595947 227.179794 2603.479248 229.158813 2913.133789 231.174789 5378.374512 241.159225 3023.305908 241.195831 1889.76123 243.174332 3006.580322 295.239746 2766.307373 314.563507 1364.470093 318.205627 1669.945312 319.241455 10260.693359 337.253204 16642.101562 339.269318 2400.841064 355.264984 2997.527588 375.886902 1406.264404 412.285156 17265.816406 413.290588 2027.695068 414.300995 7927.264648 430.295227 13706.626953 466.288391 6042.407715 END IONS BEGIN IONS TITLE=CCMSLIB00013579435 PEPMASS=466.315 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579435 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579435 SCANS=414 76.039719 2695.233643 89.059898 2960.22998 95.08567 1459.795532 111.043861 2652.101318 113.059608 5464.512207 121.064964 5573.714844 123.079849 1514.751343 127.075134 1304.59436 133.08609 1501.222656 135.080399 20613.320312 136.084106 1888.401733 141.090744 1432.668457 141.584488 1149.508057 151.075668 1960.766235 158.08165 5004.42627 161.096207 35461.007812 165.07901 1731.437622 169.085678 1337.217407 179.106781 19948.964844 199.14888 2595.522949 207.367935 1240.780518 209.132843 7215.020508 211.149231 1588.525879 213.164139 2442.647461 215.410553 1263.890015 223.133606 14502.654297 225.165497 1326.901001 227.142929 6246.097168 227.180939 1595.320679 237.112167 1584.431274 255.138184 2380.281494 258.111603 13841.950195 267.158447 7657.211426 297.526031 1273.302734 316.154541 5135.793457 319.242401 6530.712402 337.252686 20283.451172 412.2854 32961.652344 429.102814 1277.697876 430.295868 4275.881836 433.952637 1399.836792 448.19986 1403.014893 466.218384 29690.673828 466.278503 2431.12085 END IONS BEGIN IONS TITLE=CCMSLIB00013579436 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0219; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00003139929, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579436 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579436 SCANS=415 52.035 2804.551025 53.039322 7134.522949 55.018475 3625.830078 55.054932 52284.113281 56.050034 13709.645508 57.034264 4383.696289 57.070477 6187.140137 58.065628 6612.290039 58.713001 3298.518066 60.044888 4860.867676 61.011261 4418.703125 61.335537 3033.238525 61.673275 2929.434326 67.05484 48981.164062 69.030449 4996.15625 69.034065 129714.335938 69.070488 28630.636719 70.037209 3828.887207 70.065689 85745.28125 70.194763 10902.938477 71.08622 3389.5 71.294159 2722.521973 72.081329 39404.917969 74.060593 5668.472168 75.026779 6601.82666 76.022217 5083.445801 76.039856 94316.734375 79.054642 41407.648438 81.034103 3647.959717 81.070396 85129.523438 82.073761 3881.200195 83.049469 6357.226562 83.060791 3082.592529 83.085854 19639.09375 84.045029 22715.539062 84.081192 108178.734375 85.028534 4608.912109 85.065086 18714.394531 85.084854 3163.208252 86.096825 65040.246094 87.044678 27186.064453 88.039711 3662.891357 91.054619 43972.339844 92.049789 3815.121338 93.044983 3824.798828 93.070229 60007.371094 95.049561 7954.896484 95.060852 5617.945312 95.085899 84490.164062 96.485947 2937.732666 97.065231 4312.533203 97.101372 4085.525146 98.984291 5224.850586 99.081055 5016.432617 101.071182 4136.512695 102.055397 6345.063477 104.107162 26287.388672 105.070137 76708.835938 106.073235 5629.151855 107.085663 70010.601562 108.044594 4166.274414 108.088699 4278.202637 109.064667 3490.021484 109.101379 45772.859375 110.071381 76414.875 111.080925 6715.832031 112.075729 6440.371582 112.112343 67288.320312 113.115074 3492.112793 114.06617 12175.272461 115.086586 5081.979492 116.070343 4200.375 117.069954 19190.138672 118.074013 4004.678955 119.085556 69411.507812 120.08091 12036.414062 120.088776 6574.390137 121.064415 5531.783691 121.10128 30189.458984 123.080299 16705.292969 123.116714 7783.057617 125.00013 6927.836914 125.095833 3927.202881 126.021904 7395.217773 128.017776 12393.558594 129.069778 16961.644531 129.102036 25726.304688 129.138641 53267.722656 131.085358 37804.648438 132.101593 5858.78125 133.101181 52491.59375 134.10498 5172.160156 135.116745 29033.0625 137.045563 12862.776367 137.059143 3350.926025 138.090881 3498.450928 140.070953 3328.68335 143.085541 36959.21875 145.100952 71579.625 146.10463 5417.121582 147.116547 48190.867188 148.119858 5293.537598 149.0961 5855.910156 149.132782 16293.042969 151.111511 6021.166016 154.060837 5405.018066 155.069702 33336.757812 155.085022 18008.019531 156.010422 11371.484375 156.076447 25303.763672 156.089859 3554.087646 157.101059 58884.246094 158.080811 38922.160156 158.105194 3825.36084 159.116577 76743.492188 160.119263 5277.273926 161.096054 4663.455566 161.132355 29612.220703 163.148544 5394.566895 168.064774 4168.701172 169.10054 25669.542969 170.106049 4248.995605 171.116684 42776.785156 173.081161 7511.374512 173.095551 6064.421875 173.132217 30807.962891 174.136154 3219.080078 175.111725 13702.894531 175.147812 14445.959961 180.250809 4001.47583 181.10051 4643.275391 183.116257 37458.019531 184.073334 7444.388672 184.121017 5470.733398 185.09642 4743.126465 185.132217 37067.671875 186.136414 4177.827148 187.110809 5702.402344 187.148056 28839.201172 189.164108 6311.255371 191.141647 4195.191895 193.100128 3801.398926 195.116028 13213.868164 197.132584 27267.748047 199.148148 44905.535156 200.151138 5255.303711 201.164185 23374.771484 202.166168 3705.635254 203.142242 4399.505859 209.132111 76118.757812 210.136658 14659.641602 211.148499 32470.335938 212.151993 4516.57959 213.130783 3425.297607 213.163452 52984.148438 214.166763 6610.628906 215.141937 3839.263184 215.178909 15161.641602 223.147598 22609.138672 225.100342 4359.691895 225.163101 25988.576172 227.142899 46216.3125 227.178528 25971.890625 228.146881 5516.143555 229.15831 14127.780273 231.173508 6088.071777 237.164688 7168.733398 239.179642 15374.933594 240.104752 3159.857178 240.18042 3790.977051 241.10321 3710.730957 241.158096 6978.385742 241.194763 5913.594238 243.085068 3985.952148 243.173752 4866.779297 250.176193 3887.790527 251.178131 4583.243164 253.195404 3764.449707 255.174194 4588.155273 259.117615 4623.378418 263.177155 7231.013184 265.194427 3742.200684 277.126556 4718.719727 287.200256 7762.688477 291.12027 3730.612549 291.752808 4430.506836 293.225159 6282.583496 294.314056 3720.364746 295.241333 6463.75293 319.241547 72167.554688 320.244507 14635.680664 320.293884 28880.25 321.297119 5971.020996 337.251984 141661.59375 338.255066 43386.796875 391.368225 14017.111328 406.173737 7475.818359 407.1763 4436.098633 412.284027 292148.4375 413.288116 74856.507812 421.3078 3758.09375 430.293549 63744.960938 431.295166 24672.683594 447.307983 7126.625 448.309692 12504.069336 449.307465 4125.050781 465.238983 35717.988281 465.302002 7116.812988 465.450592 39738.683594 466.082275 20660.480469 466.194305 44726.265625 466.256958 29750.132812 466.323669 30531.851562 466.454315 13545.37207 467.090698 6693.483398 467.202972 14801.164062 467.265808 27515.048828 467.320709 26419.396484 467.467926 6265.020508 468.263885 6545.902832 468.322083 4495.208496 END IONS BEGIN IONS TITLE=CCMSLIB00013579437 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579437 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579437 SCANS=416 55.054787 1299.426025 56.519478 1083.03064 60.33287 1179.000366 67.054497 1482.102173 76.039543 6150.609375 78.700554 1143.947144 78.986183 1047.99292 81.07003 5302.102051 85.064934 1268.459717 86.096733 2231.689209 93.070427 1418.004639 95.085739 2552.703613 96.08886 1417.034424 105.069809 2686.417969 107.085403 2434.97876 108.089325 1337.001709 109.101776 1582.692261 115.250572 1181.41333 119.085541 3129.892822 121.101303 5541.103516 126.021973 5758.088867 128.017624 2464.328857 131.085373 1964.464355 133.101181 2077.629883 135.11676 1748.869263 145.101242 3086.194092 147.116989 3015.157227 149.132248 1576.53833 158.081024 1616.462036 159.117096 6766.055176 160.120972 2067.663086 161.133041 2422.698242 171.117798 1791.066162 183.116776 1315.099854 185.133057 1370.882812 189.164078 1704.109009 199.148483 6836.052246 202.166977 1477.470459 209.132721 7860.686523 213.163956 6222.314941 214.168594 1430.949097 215.179947 1687.606567 216.182983 1647.493042 227.143005 5160.134766 227.179825 5915.24707 241.195969 2396.140137 255.637177 1460.64563 263.550812 1304.479736 319.241333 6206.413574 337.253326 9485.810547 338.254669 1929.925781 355.263 4586.052734 412.282562 12167.380859 461.160278 1534.32666 465.257019 2649.935791 466.195587 5714.958008 466.258301 1890.922119 END IONS BEGIN IONS TITLE=CCMSLIB00013579438 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579438 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579438 SCANS=417 50.559711 791.307373 51.00449 946.419189 51.415905 823.958435 54.337303 801.731079 56.60585 867.874817 57.217388 1036.803345 57.437893 882.843567 64.978058 2188.787842 66.347389 895.884399 76.039772 1600.292358 80.948265 2077.137695 81.347946 1231.427368 84.539398 1212.957153 85.065247 1207.597778 125.89756 1110.110718 146.64624 1204.320557 199.148376 1137.276123 209.132004 2151.971436 212.44313 1303.955688 227.179916 1635.68335 291.119965 1613.768066 297.763275 1214.571655 318.433502 1549.804443 319.240936 1571.922607 321.40448 1279.219116 337.251038 3324.168945 385.423065 1224.410522 412.284607 4735.962891 413.285675 1311.897217 466.197998 1912.469604 END IONS BEGIN IONS TITLE=CCMSLIB00013579439 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579439 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579439 SCANS=418 50.628254 1027.689209 55.05484 1344.761353 56.049904 2301.770264 59.165771 1053.172852 60.044746 1280.354736 60.216026 988.904175 61.01107 1731.03064 65.676102 1013.585632 66.113724 1199.804565 70.065491 12454.083984 72.080856 8864.561523 76.039528 1618.098389 81.069725 1156.664307 84.044456 1832.389648 84.080917 14202.828125 86.096596 10101.138672 87.055237 1549.812134 104.052887 5071.171387 105.070221 1709.916382 110.071159 5597.963379 119.010406 1856.194092 120.080864 5127.648926 129.102066 14146.289062 141.018219 4667.5625 153.86348 1229.753906 158.080124 1493.071289 159.116959 1853.121704 160.42157 1420.756714 161.133133 1639.987549 161.360504 1390.4646 173.132492 1648.949829 194.934265 1664.3927 199.147995 1615.259033 209.132935 2017.043335 215.179749 1380.130615 255.210861 1989.307251 262.923248 1510.719238 271.243042 1389.306641 284.103302 1199.379761 289.252289 2205.533936 290.255524 1929.381104 291.119934 5446.690918 319.23996 5438.192383 327.411072 1489.196411 337.253326 6919.141113 367.27536 1688.879395 387.140137 1365.548706 394.510498 1358.101685 412.286804 9001.286133 449.139709 1941.435547 467.151978 19230.003906 END IONS BEGIN IONS TITLE=CCMSLIB00013579440 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579440 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579440 SCANS=419 76.039284 3761.516602 79.054359 3237.159424 81.069962 9742.742188 84.04454 17363.105469 85.065186 5373.218262 91.05407 1737.555664 93.069717 3454.524902 95.048958 3095.585938 95.085434 4221.525879 97.064987 1767.792114 102.055023 26331.603516 105.069794 3546.845215 107.085411 3554.847412 109.064751 2974.880615 109.101357 4140.994629 110.06031 2761.927734 111.043671 3004.864258 114.849922 1861.011841 118.109726 1732.630615 119.085579 11307.333008 121.065216 2434.412842 121.100731 4142.323242 123.080605 3735.998779 124.075653 12188.414062 125.060104 14255.564453 125.095528 2517.778564 128.070358 3947.083008 131.085693 4636.955078 133.101196 9605.381836 135.080353 2373.940674 135.117188 2470.116455 138.090454 1938.678345 138.949692 1777.396118 142.086197 14567.150391 143.086029 1973.882568 145.101486 3709.055664 147.080063 2570.694824 147.11702 4391.683594 149.096039 2848.163818 153.695938 1830.866821 155.084778 2004.449585 157.101135 7922.599609 158.081299 9747.740234 159.116898 8465.407227 161.096466 2215.564453 161.131821 2851.158936 165.128281 1880.333618 169.10141 2324.548828 171.116669 4581.395508 173.096207 3042.469238 173.132751 2194.36084 175.075684 1889.845581 175.111633 2865.126953 177.092178 1998.272705 177.126587 2348.86084 178.845551 2063.763672 179.106628 1981.559448 183.115967 2763.026855 185.097305 2014.320557 185.132065 3227.025635 187.111755 3299.227051 187.147751 2825.374756 191.107208 2602.574707 197.133331 2762.860352 199.111343 2152.695801 199.147751 7855.271973 201.127075 1966.63916 201.163223 2098.098877 203.106476 2195.452637 209.132568 12997.411133 211.148819 7138.526367 213.130447 1901.898804 213.163437 3658.514404 216.138153 3008.37793 222.149017 13570.953125 223.147522 2326.282715 225.163452 7761.744629 227.142975 7359.874512 227.179611 3854.484863 234.148804 19419.6875 237.164459 2858.672363 239.143906 2218.004639 241.195374 2150.89502 259.129547 1777.375244 319.24234 25389.539062 325.142609 3486.681641 337.252106 26130.416016 347.221863 3171.074463 357.20636 2233.351562 371.190094 3809.166016 385.201385 3179.73584 399.181915 3000.178467 412.285156 60492.085938 417.188721 4135.066406 431.206329 8934.3125 447.348083 8627.744141 448.269531 168646.1875 466.214539 10572.615234 466.280151 124296.351562 END IONS BEGIN IONS TITLE=CCMSLIB00013579441 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0214; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00010107857, N-Choloylglycine CollisionEnergy:102040) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579441 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579441 SCANS=420 55.054996 4574.349609 56.697327 1960.31189 58.38393 2072.886719 67.055016 3514.869873 68.899628 2272.960693 69.070663 2375.390625 76.039993 35827.554688 79.05484 7405.123535 79.318756 1843.264526 81.070541 13319.359375 83.086555 2594.07251 85.065407 6690.535156 91.054962 6200.09375 93.070351 8655.102539 95.086121 7702.45459 99.524109 2151.437988 105.070358 13166.02832 107.085945 8334.329102 109.101402 4707.977051 111.571136 2512.924561 117.070259 2542.898438 119.085922 12201.848633 121.101814 6283.805664 131.085648 5765.730957 133.101364 8227.849609 134.986267 2361.627686 135.116867 6104.412109 143.085556 6238.212891 145.101334 9322.993164 147.116867 8555.995117 155.084839 2351.515381 157.101486 9003.049805 158.08136 7081.729004 159.117142 16442.056641 161.132401 8495.737305 165.804825 2300.971436 169.101471 6305.153809 171.116425 8046.693848 173.132584 6655.48877 175.148422 3413.159668 177.128281 3132.782227 183.117157 6718.729492 185.132263 6022.682617 185.473083 2360.245361 187.148148 4879.541992 197.13266 9026.539062 199.14859 11127.962891 201.164474 3009.544922 209.132782 20682.796875 211.148392 11317.355469 213.164001 9331.425781 223.148071 4923.782227 225.162704 3853.773926 227.143509 11384.621094 227.179825 6165.162598 229.159164 5390.339844 234.068237 3175.025391 235.145828 2969.037109 237.163116 4434.718262 239.179825 2909.106445 243.049515 24804.410156 244.052948 43270.253906 255.173508 3148.219971 271.043701 11008.089844 272.048035 25871.302734 278.077209 2123.231201 289.054993 15751.347656 290.058563 42099.121094 295.240173 3494.963623 319.241882 21010.953125 328.375031 2253.912109 337.252472 22825.966797 355.263184 3550.468506 412.283905 65075.816406 430.294647 115455.578125 448.305145 18066.123047 466.090088 23740.611328 466.31604 64135.664062 494.673431 2403.027832 END IONS BEGIN IONS TITLE=CCMSLIB00013579442 PEPMASS=466.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0214; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00010107857, N-Choloylglycine CollisionEnergy:102040) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579442 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579442 SCANS=421 55.054996 4574.349609 56.697327 1960.31189 58.38393 2072.886719 67.055016 3514.869873 68.899628 2272.960693 69.070663 2375.390625 76.039993 35827.554688 79.05484 7405.123535 79.318756 1843.264526 81.070541 13319.359375 83.086555 2594.07251 85.065407 6690.535156 91.054962 6200.09375 93.070351 8655.102539 95.086121 7702.45459 99.524109 2151.437988 105.070358 13166.02832 107.085945 8334.329102 109.101402 4707.977051 111.571136 2512.924561 117.070259 2542.898438 119.085922 12201.848633 121.101814 6283.805664 131.085648 5765.730957 133.101364 8227.849609 134.986267 2361.627686 135.116867 6104.412109 143.085556 6238.212891 145.101334 9322.993164 147.116867 8555.995117 155.084839 2351.515381 157.101486 9003.049805 158.08136 7081.729004 159.117142 16442.056641 161.132401 8495.737305 165.804825 2300.971436 169.101471 6305.153809 171.116425 8046.693848 173.132584 6655.48877 175.148422 3413.159668 177.128281 3132.782227 183.117157 6718.729492 185.132263 6022.682617 185.473083 2360.245361 187.148148 4879.541992 197.13266 9026.539062 199.14859 11127.962891 201.164474 3009.544922 209.132782 20682.796875 211.148392 11317.355469 213.164001 9331.425781 223.148071 4923.782227 225.162704 3853.773926 227.143509 11384.621094 227.179825 6165.162598 229.159164 5390.339844 234.068237 3175.025391 235.145828 2969.037109 237.163116 4434.718262 239.179825 2909.106445 243.049515 24804.410156 244.052948 43270.253906 255.173508 3148.219971 271.043701 11008.089844 272.048035 25871.302734 278.077209 2123.231201 289.054993 15751.347656 290.058563 42099.121094 295.240173 3494.963623 319.241882 21010.953125 328.375031 2253.912109 337.252472 22825.966797 355.263184 3550.468506 412.283905 65075.816406 430.294647 115455.578125 448.305145 18066.123047 466.090088 23740.611328 466.31604 64135.664062 494.673431 2403.027832 END IONS BEGIN IONS TITLE=CCMSLIB00013579443 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0196; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00006680083, GLYCOCHOLIC ACID) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579443 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579443 SCANS=422 63.578499 1816.259155 66.596321 1937.235229 76.039589 6393.579102 102.566299 2201.556152 140.65033 1964.92749 158.08194 3667.380859 199.148682 2967.721924 209.132156 4862.569336 213.164017 4210.569824 227.108871 2167.797852 227.143066 4897.067383 319.243622 6725.728027 337.253601 13204.410156 412.284576 12245.222656 434.683289 2535.17334 END IONS BEGIN IONS TITLE=CCMSLIB00013579444 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579444 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579444 SCANS=423 55.454559 1624.760498 68.399361 2047.71814 75.985664 1929.493774 76.039642 6108.197266 110.758942 2280.05542 113.168152 2078.888184 119.086433 2261.885254 132.881729 2037.435791 159.116989 2095.782471 199.149185 2643.158691 209.133774 6224.484863 213.164902 3473.358154 225.16478 5195.256348 227.14328 4747.040039 241.195648 3695.330078 319.241913 8735.294922 337.252075 11725.883789 355.263794 2915.617676 412.285614 20214.675781 END IONS BEGIN IONS TITLE=CCMSLIB00013579445 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] GLYCOCHOLIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579445 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579445 SCANS=424 53.810768 877.401978 58.878819 1025.812622 59.049934 1127.284058 60.220058 835.580383 65.233734 955.649963 76.040001 5961.398438 78.243629 1080.373291 81.070381 1264.72522 81.165573 941.740601 85.065208 1440.256348 86.018501 1197.414307 89.059731 9824.612305 103.640648 902.276611 109.103333 1069.618896 119.144775 1006.850037 120.081734 1102.745117 131.24234 1006.410034 133.087524 5404.650391 135.081558 1691.72522 138.275696 1080.140747 147.118164 1369.161743 149.364395 1035.878906 158.083084 1277.433594 159.119446 1227.847778 161.132812 1232.843994 185.134903 1437.435303 199.150589 1123.583618 209.119446 4796.260254 209.135712 2040.307739 211.15097 1811.374756 213.166138 2308.661865 225.164719 1128.273682 227.145157 1380.62915 229.161865 1311.48584 284.48941 1207.587646 319.240814 7610.197266 337.251221 9585.985352 338.260742 4546.950195 386.000641 1157.253784 412.283569 15159.510742 413.294281 4597.571777 430.300964 5957.723633 464.324829 1249.542236 END IONS BEGIN IONS TITLE=CCMSLIB00013579446 PEPMASS=480.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Ala-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579446 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579446 SCANS=425 79.055008 514082.75 81.070503 1751617.625 83.04969 145117.09375 83.08609 360336.375 85.065445 1311389.0 88.039886 97416.820312 90.055527 23898614.0 91.054901 625747.5 93.070381 1379627.5 94.465141 90256.914062 95.086067 1911891.25 97.065132 167524.03125 97.101532 262416.28125 99.08065 136284.015625 105.064491 52793.871094 105.070267 1836447.25 107.085915 2197089.0 109.064804 94088.390625 109.101585 1408987.375 111.080833 285392.9375 112.039429 119035.484375 112.075966 263063.59375 114.055229 107229.921875 117.070221 533310.5 119.085793 1798826.875 121.064758 100369.851562 121.101463 1657203.125 123.080566 771797.6875 123.116951 918614.0625 125.096359 693839.125 128.070541 466831.125 129.070038 320692.375 131.085602 1642641.375 133.101303 1874278.875 135.080765 242352.25 135.116974 1227784.375 137.096085 494397.59375 138.09166 257508.3125 140.070602 264803.03125 141.069763 103807.320312 143.085709 1253562.75 144.066254 118375.78125 145.101273 2424253.75 147.116943 1870208.125 149.096329 621051.6875 149.132736 561804.375 151.111649 298151.59375 152.107697 429488.34375 154.086517 109815.007812 155.085632 556994.375 157.101242 2261153.25 157.113617 165714.96875 159.116898 3210349.5 161.096619 102060.664062 161.132431 1590618.375 163.111771 397063.375 163.148224 263671.84375 165.127472 239309.5625 166.086197 83103.625 166.122452 128471.460938 166.796524 90464.132812 167.085068 155221.203125 169.101181 1104187.125 170.0811 965795.375 171.116913 2258926.75 172.096863 6128426.0 173.096375 175992.421875 173.132645 1384214.5 175.111618 834237.25 175.148087 837744.5625 175.162094 116502.742188 177.127365 631818.4375 180.102005 370409.21875 181.101074 555261.5625 183.116821 1675387.875 184.125244 85586.054688 185.096375 323511.59375 185.13266 2027734.375 186.112381 304069.375 186.408386 82816.929688 187.111908 955245.6875 187.148132 1194603.5 189.127701 675918.125 189.164093 465610.625 191.143387 326848.34375 192.102142 152541.390625 193.101822 136388.296875 194.1091 108229.632812 195.117081 694238.25 197.132568 1405206.625 197.149368 108618.304688 198.11232 374580.90625 199.148285 3780913.25 200.12767 147149.34375 201.127029 153897.0625 201.163666 1507944.25 203.143188 490395.90625 203.179932 101957.460938 205.158569 104535.976562 207.116394 224332.46875 209.132568 11260455.0 211.148209 2939036.75 212.128418 764042.125 213.129272 236666.96875 213.163834 6470802.0 214.144165 215003.96875 215.143829 452916.53125 215.179474 1000774.25 217.158798 553562.0625 221.132507 137416.078125 223.148239 2688928.25 224.128403 370663.59375 225.163879 3004673.75 226.143829 479428.875 227.143372 7504447.0 227.178772 4853012.5 229.15889 1917886.875 229.180084 128705.742188 231.17482 598142.5 235.147537 462269.71875 237.163864 2127817.5 238.144135 562125.0 239.179489 1521121.75 240.159988 191654.953125 241.158859 1902844.375 241.195251 2456224.0 243.17421 1651100.125 245.189819 425851.34375 249.164185 828965.0625 250.143188 83035.203125 251.179291 623092.25 252.159866 193267.3125 253.158905 268362.65625 253.194519 861744.6875 255.174469 1769335.875 255.211426 178473.78125 257.19046 317858.8125 263.179657 1357857.625 264.159546 223742.96875 265.195099 591813.875 266.175476 136159.453125 267.174896 253474.15625 267.210907 163412.265625 269.190186 200822.796875 274.84552 82382.351562 277.19516 1285320.375 278.174469 250369.40625 279.210541 704616.3125 280.192993 115855.476562 281.190186 677714.6875 281.226166 281433.59375 283.205597 276296.21875 283.240784 165739.109375 291.210724 286747.6875 292.190826 197708.515625 293.226562 1939047.75 295.205627 1860153.0 295.242188 1953284.625 304.189575 115907.351562 306.205994 148803.21875 308.395081 117805.351562 309.221313 545562.75 309.257935 1522775.5 316.191833 181003.140625 318.2052 555435.9375 319.242035 18075780.0 320.223877 129860.875 330.206024 235377.734375 332.222076 407377.25 335.238953 155156.03125 337.252686 32359878.0 355.262299 642631.0 360.253113 107479.148438 366.281036 482647.78125 372.252686 292678.1875 384.254883 226667.0 394.274445 273713.5625 408.289062 985592.0625 412.284943 102061.828125 426.300507 38412332.0 444.311218 4521440.0 444.362061 71458.117188 444.375641 112093.632812 462.320496 623323.5625 480.335419 120665.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013579447 PEPMASS=480.28 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9833; buddy atomic difference: 5C, -3H, 1N; spectral library match to CCMSLIB00005464702, 2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579447 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579447 SCANS=426 51.841026 1485.900269 53.039345 3747.266357 54.86367 1695.197144 55.018635 7702.759277 55.054943 46252.433594 56.050198 27066.271484 56.058163 1953.685059 57.034145 3609.959229 57.070568 10094.342773 58.06583 3981.04126 60.045036 11880.120117 60.055931 2226.221924 60.081509 12550.21582 61.011341 4236.76416 65.039268 2285.930908 67.054787 41655.3125 68.049728 1715.525635 68.058037 2236.338867 69.034004 2673.310791 69.070435 34836.15625 70.029274 3992.95874 70.065704 152927.03125 70.089447 7220.32373 70.093346 3468.991455 71.049622 2947.987549 71.069176 2434.210938 71.086128 3589.228271 72.081329 55038.335938 73.084877 2094.883301 74.060432 13645.594727 75.026855 7302.008301 75.479584 1467.38623 79.054749 39943.664062 80.050049 2452.243652 81.033951 2696.356689 81.070328 60453.183594 82.065575 2690.737305 83.049644 11162.473633 83.060913 7368.291992 83.085846 14984.332031 84.044846 39577.511719 84.081245 129072.648438 85.0289 15353.280273 85.065224 15166.086914 85.084419 4128.208496 86.060242 3831.140381 86.096832 140286.3125 87.055824 7312.115234 87.100204 7380.393555 88.039871 12293.594727 90.055389 9134.051758 91.05455 42574.042969 92.05793 2890.380371 93.044945 2742.392334 93.070229 58854.832031 93.075699 3032.123047 94.065369 2533.272461 94.073685 3252.23584 95.049538 9019.613281 95.060852 3360.926758 95.085815 59786.296875 96.044716 2046.160767 96.089226 3605.553711 97.065094 7231.637695 97.101646 2578.099854 98.060242 4398.558105 98.984566 6847.5 99.044388 3207.923584 99.080582 3172.275391 100.076302 1982.07373 101.071457 2259.924072 102.055206 24813.121094 103.054138 2513.49585 104.053032 3691.419678 104.107239 101006.164062 105.070168 69179.296875 105.110481 15759.745117 106.073486 6843.451172 107.049492 7197.408691 107.085785 57576.019531 107.093018 2306.888184 108.011528 24314.253906 108.047958 11668.857422 108.08149 3117.509521 108.088585 5202.264648 109.064804 8554.916992 109.101334 33002.140625 110.060127 4213.222656 110.071411 56057.210938 110.097107 3270.543213 110.104652 3302.019043 111.055344 1996.365234 111.07415 2755.927002 111.080971 3009.534668 112.075958 2458.208984 112.087517 2447.663574 114.055252 3776.053467 114.066277 3461.13623 115.086578 3211.052002 116.070854 10366.348633 117.069725 13961.095703 119.08567 66165.710938 120.080917 41307.328125 120.088753 4326.682129 121.064667 7280.835938 121.084053 2255.011475 121.101234 30789.330078 123.044258 2478.567627 123.080193 14181.019531 123.116997 8232.325195 124.043205 12958.705078 124.075859 3016.173828 124.999847 18480.439453 125.096291 8878.829102 126.021973 314743.875 126.091682 2802.869629 127.025269 8143.330078 127.086533 4333.782715 128.017944 7682.197754 128.061646 2515.470947 128.070633 3609.134277 129.070145 13377.808594 129.102203 57094.230469 130.050018 7338.904297 130.065002 3199.09668 130.073944 1760.786133 130.08638 9184.796875 131.085526 41141.8125 132.079025 1638.585938 132.101868 3188.652588 133.063721 2301.576904 133.101135 47876.65625 134.060867 1773.775269 134.105087 3236.596191 135.080475 8361.352539 135.116776 21618.212891 136.075729 9642.810547 137.045898 3464.753418 137.059723 11541.219727 137.069702 2403.67627 137.095963 2997.381348 138.09137 2229.87085 139.0383 1863.305054 141.06868 2497.092773 141.102493 6795.162109 142.078033 2373.592529 143.08551 28479.203125 143.118164 1876.121338 144.090668 1949.078613 145.101044 55981.628906 146.104797 2785.515869 147.080338 3342.068115 147.116882 44527.8125 148.120346 2569.595947 149.059586 2539.769287 149.096298 8960.001953 149.132629 8822.699219 150.056366 2045.618164 151.049973 17649.953125 151.111465 2862.841309 152.05632 9118.469727 152.069504 2647.722656 155.085312 14134.893555 156.076355 2563.462646 156.093094 2907.978271 157.100906 55393.355469 158.092636 2091.17334 158.105133 7708.553223 159.079819 3556.109375 159.09198 4230.480469 159.116638 69945.78125 159.129211 2755.851318 160.120987 3306.768066 161.095795 7830.261719 161.132294 28907.044922 163.039474 2007.802124 163.111618 3860.336182 164.070511 2314.990479 165.090805 2047.136963 167.085159 3420.179688 169.100922 26555.291016 170.081802 2999.351807 170.108307 2894.282227 171.116882 35284.429688 172.121185 4014.23291 173.094559 4053.882568 173.132324 25076.376953 175.112274 11947.547852 175.148346 10500.81543 176.117004 2184.906006 176.15181 1789.780273 177.127228 7412.056152 181.100403 12485.040039 183.116364 35567.375 183.149506 2294.507324 184.073273 49158.480469 184.121307 3736.727295 185.078857 5367.183105 185.095917 12619.299805 185.132477 40819.308594 186.136536 7502.475098 187.111008 10476.668945 187.147934 18217.630859 189.126617 3545.722412 189.164215 3472.894043 194.109756 7339.932617 195.116257 9726.136719 196.123367 2712.664551 197.131973 20365.703125 199.109482 4146.740723 199.148087 55071.996094 200.1521 9464.994141 201.125168 7944.937988 201.163681 15009.827148 203.142593 6405.912109 203.179611 1933.075195 207.112976 14035.226562 208.063553 47044.382812 209.067307 3054.940674 209.132401 63303.324219 210.136536 12512.05957 211.147461 28614.501953 212.15184 4372.809082 213.163422 38672.613281 214.16806 3888.183838 215.14267 6353.47998 215.179581 3984.385742 217.157913 2240.337646 221.133453 2622.015381 223.147781 11878.37793 225.163086 17743.878906 227.106323 1919.718262 227.142929 49762.652344 227.178207 25234.076172 228.14624 4247.536133 228.182892 2576.063477 229.158646 15487.705078 231.174042 3803.142578 233.130936 2412.638428 235.108322 2850.599121 235.14769 2909.917969 237.163315 13513.381836 239.179886 8289.551758 241.158371 11763.032227 241.194733 15663.146484 243.174484 8137.540039 248.094543 2960.393311 249.164001 3099.506104 250.16658 2320.664307 251.179092 9927.773438 253.194687 3935.755859 255.174026 3433.945557 255.212219 2358.268799 256.177429 2276.200439 263.179474 8208.817383 267.174255 2839.864258 269.19043 7162.936523 274.111786 2114.662842 281.189636 2946.859863 287.200012 2831.908691 293.226288 7768.003906 295.206696 6811.522461 295.241547 12425.834961 309.221375 2304.029297 309.25531 2745.816406 319.241547 70339.46875 320.244751 16840.453125 337.251862 165299.875 338.254944 44274.667969 339.287994 10006.566406 340.160248 2102.426025 340.29071 2989.642578 341.304138 9419.201172 352.156433 2383.365479 355.263031 8903.510742 356.267944 2588.713867 368.187592 2152.326904 380.184967 2032.0448 414.300903 2091.611084 415.30307 2555.723389 416.31369 2444.251465 420.221039 3221.19751 444.305786 2306.233154 461.293549 3187.673828 462.26651 249942.0625 463.269287 74593.976562 464.263123 16909.939453 478.317932 3421.878662 479.134521 2102.398682 479.25589 20837.839844 479.303009 14241.839844 480.27536 46489.8125 481.236328 9151.756836 481.312195 7594.855957 482.220551 2459.364258 482.323822 12278.006836 END IONS BEGIN IONS TITLE=CCMSLIB00013579448 PEPMASS=480.275 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9799; buddy atomic difference: 5C, -3H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579448 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579448 SCANS=427 55.05484 2662.110107 66.279404 957.012451 67.054703 2573.485352 69.070229 5141.168945 71.049301 2445.555664 73.028946 1328.453613 75.026566 5622.024414 79.054375 2606.727783 81.065697 1922.322998 81.070068 28287.662109 83.04924 2707.140137 83.085564 6632.333008 84.080643 1007.542603 85.064857 7404.901855 86.096306 1241.265991 90.055031 1302.554199 91.054123 4722.514648 93.069855 14275.1875 95.048691 2142.951904 95.085472 20407.673828 97.064926 5030.4375 97.101089 4779.520508 99.044189 2081.685547 99.080696 11145.566406 101.059761 5124.59668 105.069984 11928.705078 107.08548 18619.201172 109.064674 2775.841064 109.101151 16494.367188 111.08046 4936.144531 113.095795 5383.058594 114.997353 1120.924072 117.069847 1714.619019 119.085426 11014.490234 120.080681 1171.562988 121.064522 1834.046509 121.101173 15726.419922 123.080498 7850.20752 123.116707 6343.094727 125.096169 2973.029297 126.022102 17750.201172 126.091171 2002.635132 127.075096 1946.693604 129.069153 1354.9021 131.085403 8459.764648 133.101135 12534.618164 135.080429 5919.580566 135.116852 12618.519531 137.059769 4982.313965 137.096176 4781.754395 139.111908 2848.758301 143.085358 8312.988281 145.101166 19470.615234 147.079819 2061.989746 147.116867 16158.957031 148.075836 1816.85083 148.119843 1544.984375 149.096436 6912.198242 149.132553 6818.979492 151.075546 2342.441406 151.111938 5247.555176 151.14856 1600.26416 152.056259 1443.953125 153.09111 1572.217163 155.085571 5524.26123 157.101395 14032.304688 159.116882 23809.898438 161.096191 5371.407715 161.132507 14999.106445 163.075119 1475.751465 163.111771 4257.192871 163.149277 1161.226074 165.127914 1695.443359 167.106674 1856.586548 169.101517 4772.689941 171.081467 1557.319946 171.116638 9754.709961 173.095795 5098.70166 173.132446 11212.569336 174.137146 1319.34082 175.112122 6703.736816 175.148438 6321.070801 177.12738 2268.782715 179.106659 1813.425659 180.102036 6417.525879 181.103165 1451.412842 181.121338 1583.708374 183.116898 7629.447266 185.095413 1681.421631 185.132462 15688.759766 187.112778 3258.157227 187.148422 6784.769043 189.127243 2293.44043 189.164322 2429.730957 195.116791 4648.230957 197.132248 6488.935547 199.148468 9558.545898 201.127838 2266.940186 201.163834 5386.994629 203.145248 1799.160278 203.180328 6153.564941 205.122147 1325.702881 208.062531 1576.858887 209.13324 12065.571289 211.148407 10691.792969 213.12825 5143.526855 213.164078 10116.689453 215.143723 4698.562012 215.179459 4857.314941 217.158951 1872.568237 223.149628 2148.134033 225.163605 5815.291016 227.143356 5299.483398 227.179626 2657.657227 229.157974 6189.837402 231.174423 2109.499268 233.153549 1844.426392 233.444885 1385.551025 237.164474 5091.819824 239.143311 1653.1875 239.179733 2353.806641 241.158173 1390.440552 241.195877 2847.338379 245.152893 1919.697266 249.163376 4791.34668 251.179688 7569.893066 253.158249 1810.783081 253.195404 10999.813477 254.198929 1660.025513 255.137192 1448.768188 255.175354 1794.977661 255.184875 1695.314331 255.210861 18941.964844 256.213593 4642.770508 257.191071 1610.959961 263.179382 2675.62085 267.172668 2864.640869 269.190338 6335.674805 271.204742 4890.809082 273.149017 2504.351074 279.21048 2756.542969 281.153137 1421.593628 287.199738 5355.308105 295.204834 1691.083252 295.242676 1449.222412 297.219574 2305.610352 299.233582 1571.339233 309.256775 11520.810547 313.215332 1351.656494 319.241516 6928.813477 327.2323 2682.262451 337.252594 19743.982422 338.255615 2692.405273 353.24826 2560.030273 355.264069 1972.709595 363.229462 1780.177734 363.27005 2311.94043 371.259979 1635.292847 381.242035 10537.271484 381.27948 3523.791016 382.245331 1906.64917 391.261383 5072.135254 399.249634 13446.993164 399.297089 1983.300049 400.25589 6870.710449 407.252991 1941.973877 409.268402 15063.169922 417.263214 18955.117188 418.267609 6945.463379 425.263977 1802.309937 427.281708 27791.144531 445.292358 23666.947266 447.345795 7564.529297 462.265503 9739.554688 463.176971 4826.437012 479.301788 1638.082031 481.187408 3850.635986 481.282867 7175.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013579449 PEPMASS=480.277 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579449 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579449 SCANS=428 51.282475 987.12854 60.081295 1290.459595 67.054604 1658.980469 70.05867 1414.925415 74.749306 1167.961548 81.070122 2447.814209 84.080803 2561.260498 86.096863 1651.773438 89.059906 1903.009277 90.055 8706.568359 93.070068 1459.096924 95.085739 1435.303955 98.230141 1232.453125 104.10717 15873.496094 105.069839 1407.471436 107.085655 1294.849121 118.225655 1178.871094 121.100868 1717.482544 126.022461 13223.709961 132.07663 2394.232666 145.100403 1685.164062 147.116928 1336.533203 157.101166 1785.81189 159.11731 1991.776001 173.133545 2225.538086 183.117065 1407.983276 184.07309 6240.702637 187.544022 1415.88269 199.148682 2155.638916 209.132095 2986.822266 225.162552 1463.328125 239.179291 1295.135254 267.886353 1207.560791 268.136047 1312.719727 319.243286 2535.075684 337.252502 6737.295898 350.64975 1360.246094 462.268433 3122.848389 480.307037 5766.587402 481.317535 2736.173828 END IONS BEGIN IONS TITLE=CCMSLIB00013579450 PEPMASS=480.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9831; buddy atomic difference: 2C, 1H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579450 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579450 SCANS=429 55.054657 7038.407227 57.033882 1902.629028 58.041809 1726.081177 59.049534 2919.143066 67.054474 7558.494629 69.070061 2660.632812 70.065628 1696.192017 71.039345 1421.059326 71.049393 17694.455078 71.902962 1487.021851 73.028679 17701.75 73.064903 1837.912842 78.440819 1508.687744 79.054359 9974.391602 80.05439 5700.829102 80.255035 1551.996338 81.069992 27817.478516 83.049179 65297.1875 83.085449 2759.487305 84.080963 1863.673706 84.345993 1212.932373 85.028358 1542.858276 85.064903 12439.664062 86.09642 2350.325684 87.044067 26470.613281 89.059692 63709.792969 90.054657 1527.335815 90.063004 2620.949707 91.053978 8874.841797 93.069778 13280.366211 95.049362 1714.133667 95.085503 18190.267578 97.064461 7038.268555 99.080231 7269.724121 101.059387 12378.856445 102.067497 2143.52832 103.038681 7513.839844 103.709328 1608.334473 105.069847 12829.481445 107.085457 23898.607422 108.011101 2745.554688 109.064384 3338.162109 109.101234 12219.038086 110.070877 2295.348145 111.080223 2540.092285 113.059479 2057.724854 113.095612 1479.72522 115.075104 1736.461548 117.069603 9501.680664 118.723198 1518.674561 119.085564 23899.847656 121.064308 1854.170532 121.101051 13099.475586 123.079819 5992.175293 123.11657 2947.733398 125.095879 2220.212158 126.021881 123861.617188 128.758575 1523.080078 130.077209 1707.268921 131.070145 2350.664551 131.085464 9176.858398 133.085846 37570.691406 133.101166 13419.924805 135.116623 8108.285645 137.095978 1990.157349 141.091461 1330.72168 143.085175 9821.980469 145.101196 23308.193359 146.104309 1766.327148 147.116791 16978.542969 149.096359 6743.570801 149.132141 2021.838013 151.110825 1588.550537 155.084488 1791.888306 157.100754 14831.915039 159.116623 20202.25 160.1194 1777.05481 161.096405 1381.720093 161.132309 9380.081055 163.111603 18791.910156 165.091721 1415.797974 165.12793 2261.073975 166.089432 1174.849243 169.100662 7454.556152 171.11673 10713.275391 173.132263 7235.739258 173.723328 1348.464844 175.111542 2890.650635 175.148483 2075.474854 177.11171 12635.732422 177.12619 2655.98584 183.116394 8836.228516 185.096268 1510.518311 185.131958 12296.604492 187.11113 2789.22876 187.14798 5532.564453 189.126389 1559.834839 189.163849 1618.234375 191.143188 2550.160889 197.13266 6923.284668 199.147858 23490.132812 201.163498 3173.238281 203.143372 2133.550781 205.121521 2085.368652 208.063629 35096.773438 209.132309 42439.183594 210.136429 2926.973877 211.148315 13246.148438 211.889328 1724.983154 213.128906 1570.340942 213.163315 25957.144531 215.142929 2341.441162 215.179108 6172.003418 221.13678 1836.597168 223.147919 6203.961914 225.163345 8955.202148 227.143295 35217.855469 227.178574 17481.066406 228.146271 2048.065186 229.15831 7251.504883 234.078659 2431.843262 237.16304 9280.520508 239.177673 6688.70459 240.180618 1487.384766 241.158966 5554.069336 241.19519 10701.72168 243.173599 2962.327637 248.094727 5831.729492 249.161804 2819.860352 251.17894 1958.182739 253.194397 5624.387695 255.173981 2950.318115 260.093201 1693.089355 277.193298 2361.112549 281.222504 1817.866455 293.224518 3211.640381 295.207947 1850.281494 295.240753 6374.741211 299.136749 1554.564819 309.255463 1812.821899 319.241852 58263.433594 320.244476 7051.333496 337.252075 86874.835938 338.257324 10509.1875 343.17691 1890.197754 352.158936 1720.991455 417.903198 1501.787598 447.348419 10476.445312 448.350311 2901.267334 462.26709 87272.90625 463.272125 11765.197266 480.280273 7040.930664 481.200012 6211.717773 481.26178 32410.142578 509.497467 1592.224487 END IONS BEGIN IONS TITLE=CCMSLIB00013579451 PEPMASS=480.277 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 86.9773; buddy atomic difference: 5C, -3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579451 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579451 SCANS=430 54.47298 1608.283813 55.054607 13265.44043 57.070415 2444.794189 61.677864 1467.271606 65.662254 1244.999634 66.56076 1251.90979 67.054504 23235.226562 69.070015 12360.805664 70.06543 2120.643799 71.04924 2153.413086 72.080612 1999.02832 78.749817 1472.647461 79.054253 18244.902344 81.069893 73940.734375 83.049011 3862.940186 83.085449 19132.091797 85.060204 2693.880371 85.064758 44058.328125 86.096222 8160.48877 90.054924 33429.457031 91.054077 17241.109375 91.058754 1977.65332 93.069748 52567.746094 95.048965 2032.082764 95.085365 76291.398438 97.064667 8275.782227 97.101151 8973.948242 99.080292 7172.360352 100.828484 1509.095703 104.10675 13649.342773 105.069763 53407.445312 106.065163 2927.769287 107.085396 99753.789062 108.011292 21475.478516 108.047272 2064.651123 108.088692 1979.575562 109.064705 6356.379395 109.094002 3412.502441 109.101112 66400.554688 110.104752 2117.173584 111.080223 7891.313477 111.116608 2026.006714 112.118782 1683.299805 117.069672 14998.19043 119.08551 68772.179688 120.081085 5349.446777 120.088615 2670.341553 121.064522 1877.280029 121.101158 80229.757812 122.104324 2309.752197 123.080139 16292.598633 123.116898 28625.855469 124.075348 2123.505615 125.096336 16793.556641 126.021935 869157.875 126.091339 3465.796875 127.025253 10526.976562 128.017441 14137.317383 129.069656 3608.28125 131.085648 32762.273438 133.101181 88711.507812 134.104446 3475.316406 135.080475 8974.433594 135.116837 102682.132812 136.119995 2718.149658 137.059845 1855.542603 137.096161 13482.121094 137.132477 2329.902588 139.111679 2455.027588 143.08551 21093.755859 144.089325 2035.14917 145.101074 70760.140625 146.104691 8147.734375 147.116791 108065.023438 148.075455 3237.58374 148.120651 3949.01416 149.096176 18458.537109 149.132339 64445.171875 151.111969 14151.791016 155.085266 9576.380859 157.101013 38994.496094 158.104538 5854.854004 159.079681 2153.791992 159.116608 124309.265625 160.119919 8460.401367 161.095383 3346.210938 161.132202 85247.726562 162.135864 3642.022461 163.11142 30858.880859 163.147797 28466.144531 164.037613 6761.927246 165.126877 3701.882812 166.086121 8116.626953 169.101089 16450.466797 171.116714 34089.738281 172.120834 2190.216309 173.09552 3769.835449 173.132416 52258.488281 174.090439 2416.562744 174.136429 1639.961304 175.112045 26433.310547 175.147995 66090.125 177.127258 41856.132812 177.163895 6893.631348 178.131836 1936.569458 180.031723 5274.805664 180.102188 7034.09375 181.101273 3497.691895 182.107346 1511.715088 183.116776 35452.175781 184.073502 9374.635742 184.120941 3229.453125 185.096054 8667.348633 185.132538 53218.0625 186.136124 3874.611084 187.111755 13399.087891 187.148148 52780.398438 188.151489 1999.061035 189.127289 30289.480469 189.163834 30637.441406 191.142654 20532.755859 193.158646 2375.102051 194.049332 2260.936768 195.116837 7527.85791 196.12265 2518.880615 197.132431 26027.994141 198.134949 1681.588379 199.111389 2837.609375 199.12912 2135.758057 199.132584 1798.168213 199.148056 91210.921875 200.152191 12404.871094 201.127686 8568.598633 201.163818 124443.65625 203.143112 18503.042969 203.178986 13434.375 205.158997 12152.650391 206.047455 2733.897949 208.063644 199712.609375 209.067169 5692.836426 209.13237 110779.59375 210.135727 22390.914062 211.148056 56163.617188 212.151413 9416.201172 213.12973 2820.30249 213.163635 74550.59375 214.167328 8615.131836 215.143417 10432.828125 215.179184 115838.523438 217.158401 16572.447266 217.19455 13411.984375 222.079391 26151.361328 223.147934 22953.203125 224.151794 3497.308838 225.163467 53891.898438 226.167114 8683.408203 227.142822 101834.5 227.178391 61070.992188 228.146332 15221.740234 228.18309 8409.397461 229.158752 50681.675781 229.194153 47752.75 230.161331 3199.026367 231.173996 25770.978516 232.177216 2057.120117 234.079346 7126.810059 235.149139 5954.946777 236.094803 11750.321289 237.163193 14205.868164 239.17923 24878.816406 240.182266 3537.978516 241.158295 34327.386719 241.194626 35908.085938 242.162827 4863.572754 243.173828 45856.726562 243.209854 32239.773438 244.178345 3454.985107 245.189011 13415.004883 248.094955 17793.335938 249.164047 3724.571533 250.110489 6606.69043 251.179214 12711.365234 252.182251 1839.804565 253.157288 1809.200684 253.194244 13064.833008 254.200928 2098.421143 255.173447 8770.993164 255.209854 9578.115234 256.177795 2227.306885 257.18927 10425.869141 259.206146 2422.426758 260.093475 6420.016602 262.109924 19026.408203 263.178955 13207.490234 264.12262 1694.576782 265.194183 12735.152344 269.190094 7305.945801 271.204407 3789.913818 274.1091 13924.424805 276.125183 10241.876953 277.194672 6875.673828 279.210358 10692.698242 281.187836 3086.879395 281.226105 2191.42334 283.203796 2165.281738 283.240082 2419.286133 285.158447 9558.291992 288.124969 20037.050781 290.141449 3446.09375 291.207916 2135.157715 293.224976 6917.385742 295.208099 4203.490234 295.241608 18838.892578 296.243835 2224.564453 297.223877 2787.174316 297.256714 12832.374023 300.124847 6754.088379 302.140961 16531.712891 309.255585 5496.940918 311.273285 6575.676758 313.153168 50957.261719 314.141205 11194.506836 316.156738 12508.90332 319.241089 125500.757812 320.244537 42084.859375 321.256805 88825.375 328.157623 9285.703125 330.172058 8731.508789 337.251678 215999.078125 338.254852 65353.601562 339.267426 176809.390625 340.157715 2522.273438 342.172272 9406.34375 344.188782 2438.675049 352.157074 6725.752441 354.173126 18542.380859 355.262726 24775.519531 356.189026 16091.334961 356.266571 3837.538086 359.161652 2170.113525 366.174194 3399.343262 367.177216 2400.881348 368.188568 24658.080078 370.203278 3425.638672 382.203827 6345.335938 417.09552 1873.774414 420.224274 1724.698242 427.286102 2100.567627 444.3078 5953.105957 446.266113 2499.404053 447.346863 21428.875 448.349274 6477.650391 462.266724 199768.984375 463.205414 2482.424316 463.270508 69178.945312 464.282501 568881.125 479.26709 14365.166016 480.275879 37888.601562 481.284943 11114.908203 482.289886 9923.700195 482.360382 2489.117676 END IONS BEGIN IONS TITLE=CCMSLIB00013579452 PEPMASS=480.277 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579452 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579452 SCANS=431 54.572117 1242.344727 55.054703 7302.181152 56.050026 6240.433594 57.070217 2131.640625 57.377308 1388.63147 59.049465 2460.068604 60.044395 1476.85498 61.011021 16312.383789 62.949043 1313.402588 66.755821 1376.781738 67.054573 15622.750977 69.070091 8472.493164 70.061859 1884.958496 70.06543 31943.146484 71.049309 7623.055664 72.044731 3031.127441 72.081032 7452.510254 73.028824 2329.744873 74.06031 11467.938477 79.054298 10167.098633 81.069977 35540.5 82.065231 2840.386719 83.049301 11556.189453 83.085449 3802.836914 84.044678 2958.315186 84.080925 39445.597656 85.064919 21665.107422 86.060188 31653.089844 86.096527 22504.935547 87.043938 6498.776855 87.100342 1627.357178 88.021606 27315.017578 88.039162 2256.035645 89.005417 3470.308838 89.059647 27189.111328 90.054985 115331.65625 91.054108 7181.694336 92.070755 38605.535156 93.069962 28423.078125 95.04911 7800.938965 95.085556 40179.25 96.080559 2050.359131 97.064819 11438.90625 97.10096 2923.153809 99.043839 9331.869141 99.080292 3787.419189 101.060005 5397.307617 102.03669 1688.549683 104.016335 3431.01001 105.070038 18796.683594 107.085579 32482.091797 108.080826 3132.279053 109.064659 7626.89502 109.101265 26337.636719 110.059814 2069.4021 110.071014 9344.6875 110.096725 1592.420776 111.080276 9743.730469 112.075272 2084.637939 113.059799 3127.054199 113.095757 2283.183838 114.037277 28382.705078 116.052704 6505.272949 116.070663 2415.324707 117.069756 2423.114258 119.085648 27628.777344 121.064636 9434.053711 121.10125 25293.337891 123.080391 13971.001953 123.116669 8080.528809 124.075439 17100.943359 125.096046 8763.381836 126.091057 2462.160645 127.075394 3555.174316 128.052917 36195.664062 128.070465 8148.014648 128.105789 1668.588379 129.036453 9775.251953 129.054855 2421.537354 129.069717 2121.494385 129.101898 6836.190918 130.032639 1939.023315 130.086105 7333.625 131.070435 1692.428101 131.085678 20652.501953 132.047424 1737.275146 133.06459 2059.524658 133.08609 14903.44043 133.101196 26417.734375 134.088684 1942.086426 134.104294 2207.860107 135.0802 8916.129883 135.116653 21443.609375 136.075195 11248.197266 137.095917 10863.056641 139.075165 2044.040771 139.111145 2544.454102 140.051987 1731.808105 143.085526 18445.179688 144.047668 6087.280273 145.101013 33012.691406 146.063385 13242.686523 147.079865 2756.189453 147.116898 27374.566406 149.096054 17239.777344 149.132141 3579.805176 151.07515 8972.424805 151.111435 3058.843262 153.090469 2112.404785 155.085098 7657.685059 156.076706 2457.842529 157.101456 24055.460938 157.133865 2518.911133 159.080185 3584.267334 159.116959 29306.207031 161.095947 7513.866699 161.132675 18984.730469 162.091797 2167.046143 162.135788 2280.911621 163.112015 11689.980469 164.071259 2396.921875 165.090714 3530.34668 165.127838 2242.613525 166.068344 3580.094482 166.08728 6277.575195 167.106506 3061.229248 169.100739 14113.082031 171.080765 1985.125 171.116898 18416.464844 172.096588 26304.996094 173.09584 7318.166504 173.132278 17155.677734 174.11203 3227.199463 175.074799 2734.485107 175.111252 14833.072266 175.148102 6829.109375 177.09079 9629.514648 177.113129 2507.039307 177.126205 4958.07959 178.068909 2846.024902 179.052521 6857.137695 179.105865 2739.539307 180.101379 12052.969727 181.100998 2833.430176 181.121964 3513.858643 183.101791 2173.462158 183.11647 19177.021484 185.09668 5776.271973 185.132095 23694.707031 187.111496 12568.606445 187.148178 13609.551758 189.09053 2933.210938 189.127563 12636.203125 189.164139 2976.222168 191.10614 10718.719727 191.142365 3177.406494 192.108475 1793.39917 192.243683 1629.419434 193.101364 3464.328369 193.120392 3371.292725 195.116684 9511.685547 196.07901 3067.078125 197.132248 20219.205078 199.110733 2612.14502 199.131882 2353.291992 199.148254 28077.298828 200.152451 1765.948364 201.127167 3864.862793 201.163208 9665.834961 202.083191 3085.989014 203.142471 2883.139893 203.180374 2000.564331 205.121582 2987.432617 205.158905 1980.684082 207.115189 6874.622559 207.137405 7552.469238 209.114319 2217.057129 209.132736 44534.277344 210.134995 2297.194336 211.148788 22869.498047 212.126892 2147.965088 213.12677 3701.320312 213.163879 28164.419922 214.167343 2035.352783 215.142792 7275.976562 215.17897 5992.17627 217.157745 2939.29834 219.136963 2133.537842 221.132599 6051.493164 223.148544 19133.052734 224.144623 3320.801514 225.126511 6994.499512 225.164978 17818.65625 227.14357 36524.78125 227.178787 19975.634766 228.146469 2473.999756 229.15715 9052.085938 231.137909 2989.125977 231.173386 2938.337891 232.11412 2284.201416 235.147324 10090.4375 236.144119 1922.896729 237.163773 10476.171875 238.169342 1872.289551 239.141754 6494.035156 239.180527 12706.375 241.158371 10892.836914 241.195068 11160.459961 243.137527 2308.243408 243.174194 6676.576172 243.492493 1832.917725 245.152893 2854.734863 245.191681 1793.584229 247.147903 1943.104126 247.169815 2911.409912 249.163101 8855.135742 251.178619 9638.725586 253.157898 3762.928467 253.194702 6478.619629 255.173904 3491.717529 257.153656 2040.396606 257.18988 2203.881104 261.162689 3142.25293 263.127747 2675.890625 263.178711 14311.496094 265.194244 3927.671631 267.176849 1925.345703 269.190247 7455.51709 271.199768 2042.997192 277.193054 3779.336182 279.173218 2877.486328 281.190063 11501.124023 281.218903 1639.507324 283.171204 2134.102295 284.147705 2122.169189 285.183929 2587.731689 287.199646 3524.134521 288.2034 2032.028198 289.156891 2426.664551 289.215607 2031.970215 293.191498 3611.457275 293.225677 9085.955078 295.205139 7822.604492 295.240356 6495.518066 297.184784 2952.97876 299.200012 49514.140625 300.201263 3279.594482 301.152802 8814.854492 302.15625 2473.791504 303.210663 5361.022949 309.183746 2473.997803 309.256683 3715.666016 311.198975 9313.792969 313.215454 7688.220703 317.224487 8041.11084 319.205139 1991.670044 319.242004 61099.363281 320.247894 4847.398926 321.219788 7264.812988 322.213715 2374.777588 325.218933 2826.824219 330.219482 3999.171143 331.205078 9927.376953 335.237579 21470.960938 336.240479 10369.678711 337.252167 96724.40625 338.253021 8804.806641 339.230927 21532.476562 348.232513 12048.740234 349.216217 18422.636719 353.246582 9174.030273 354.252594 2911.662598 355.264404 6129.566895 356.258881 7378.600586 366.24411 19223.498047 367.225739 14897.210938 381.187927 8128.486328 381.274902 2252.916504 384.253937 31637.042969 385.254425 2422.208496 391.263672 2486.146973 397.269775 2056.12915 399.199493 2859.878418 400.287567 1872.255859 402.263428 14813.056641 402.501495 1725.782471 408.237518 11255.797852 408.287201 2817.943359 409.225647 1830.815552 416.260864 10622.764648 423.311768 1705.141846 425.283539 3062.592041 426.245026 79863.375 426.299835 122316.75 427.236908 13649.851562 427.302032 9788.359375 434.269653 8737.794922 444.256836 182770.765625 444.311523 27703.666016 445.256989 24405.558594 447.347778 11467.540039 461.293488 3422.07373 462.266663 137482.203125 462.321564 14963.063477 463.271057 15921.564453 479.309021 27676.830078 480.27655 199376.4375 481.261017 20729.078125 481.306702 28374.085938 END IONS BEGIN IONS TITLE=CCMSLIB00013579453 PEPMASS=480.277 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9832; buddy atomic difference: 5C, -3H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579453 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579453 SCANS=432 56.743858 1025.999146 67.054268 1353.504639 75.026611 27428.990234 77.316238 1066.461548 81.008141 1150.939087 81.070183 8652.0625 82.402847 1244.287598 90.05513 5871.408203 92.052948 7115.797852 93.07016 3064.147217 95.085686 5905.124512 98.137245 1284.486206 105.07 2997.796387 107.08548 2595.796143 109.101326 2900.780518 117.015686 1305.074585 119.085541 2996.933838 121.101555 2850.17334 126.021957 13397.02832 131.085831 2391.01123 133.101639 2062.011719 135.116684 2827.833984 145.101624 6084.353027 147.11673 5608.655273 148.076553 2241.179932 149.132401 2069.375977 157.10141 2550.356201 159.117264 8359.382812 161.132477 2253.290039 163.11293 1969.73291 171.116104 1595.914062 173.132828 2012.692261 175.148453 1902.723022 185.13324 1663.640869 189.089417 1246.132935 189.163513 2191.01709 197.133713 2078.477051 199.147827 3206.295166 201.164322 2697.519043 203.179977 6889.474609 209.131851 5345.548828 211.148453 1914.849121 213.163925 2517.149658 227.143021 2602.784668 227.180649 2162.491211 253.196625 1431.904419 255.175888 1300.323364 255.210617 10547.171875 263.176971 1556.624878 309.257507 10063.606445 317.225983 5146.747559 319.243866 2281.388916 335.237823 7254.106445 337.252808 6700.601074 355.261902 2053.937012 424.271881 1576.09082 426.28299 10114.067383 462.268036 2185.851318 479.296326 1412.417847 480.272827 1637.046265 END IONS BEGIN IONS TITLE=CCMSLIB00013579454 PEPMASS=480.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 71.0032; sirius atomic difference: 2C, 1H, 1N, 2O; buddy atomic difference: 2C, 1H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579454 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579454 SCANS=433 55.018291 8089.393066 55.054623 16501.001953 56.049847 2059.078369 56.915337 1317.00708 57.034008 3494.562012 57.070251 8433.266602 58.065514 2572.443848 58.995281 1880.385864 59.049526 2474.433838 59.073509 2228.152344 60.081322 1563.923218 67.054489 47835.457031 68.846413 1662.100708 69.033493 3122.56958 69.07016 25935.027344 70.065369 7222.957031 71.049286 10025.746094 71.085709 16542.96875 72.081017 53419.488281 73.028442 2064.19165 74.005989 1869.19104 74.060257 20265.5 75.091873 3003.852295 76.021622 9842.798828 79.054413 25229.091797 81.069977 67973.851562 83.049294 10793.0625 83.085617 27188.867188 84.076241 1782.608887 84.080887 32724.234375 85.028549 11500.447266 85.064957 17213.373047 85.101143 3571.875732 86.096474 14750.603516 86.42836 1312.064087 86.989761 1370.371582 87.025879 1684.137695 87.044098 6253.441406 88.021294 1975.22229 88.034378 1933.386597 88.039337 39044.941406 89.059685 11825.083008 90.054993 23362.671875 91.0541 15939.708984 92.057472 1636.855713 93.069855 51779.785156 95.049095 9738.976562 95.085495 62340.457031 96.088554 2841.557129 97.010666 2350.017822 97.065002 13423.961914 97.101006 17794.849609 98.096062 2001.86084 99.025879 3501.582031 99.043755 2848.116699 99.080399 27129.941406 99.899681 1741.28479 100.02108 2095.38623 100.111809 1803.266113 101.059479 3210.86792 105.000114 3450.448975 105.069946 27313.275391 107.048988 3606.840088 107.08551 48674.320312 109.064713 8601.829102 109.101112 62056.738281 110.071655 1881.060425 110.104149 2256.81665 111.025932 2989.496826 111.043831 2359.55127 111.080215 21774.357422 112.111816 13024.25 112.11837 1383.836182 113.059349 2035.594727 113.095894 12520.789062 115.05751 3351.787109 117.069504 9552.601562 119.085426 33337.984375 120.01136 6306.494629 120.080582 2593.266846 121.064697 3897.5271 121.101112 51545.542969 122.026894 63103.625 122.105103 1505.981934 123.080177 10461.230469 123.116676 24671.664062 125.059822 2047.979248 125.087593 1660.250488 125.096054 35433.226562 127.111725 10485.297852 128.070312 3324.255371 129.069763 6334.74707 129.13829 19078.634766 130.086227 2664.425293 131.085327 19751.287109 132.011108 14426.382812 133.064453 2183.780029 133.085892 5830.901855 133.101074 42868.371094 134.026886 1847.509155 134.104218 1868.64624 135.080338 11477.228516 135.116699 54515.710938 135.841934 1612.528198 136.075623 2185.85376 137.059357 2241.447754 137.095993 17930.564453 137.132446 5586.019043 139.111252 15035.282227 140.143036 6452.09082 141.071411 2251.611816 141.090652 2272.536865 141.127182 5854.861328 142.938705 4920.925293 143.085144 10620.199219 144.101669 2958.949951 145.101318 25406.253906 146.026764 9149.720703 146.165131 124500.21875 147.080841 2216.37793 147.116837 32983.160156 147.168289 11264.666016 148.075516 2213.000488 149.095871 12464.995117 149.132629 27446.363281 150.100006 1800.914795 151.075546 2682.021973 151.111725 27110.570312 151.532028 1906.974121 153.126938 13664.185547 155.087784 11285.923828 155.106293 12441.049805 156.075821 1701.291382 157.101028 21656.898438 157.121307 1926.553467 158.026627 6220.950195 159.116928 27075.970703 160.042068 2916.120361 161.096207 6263.139648 161.132553 23519.445312 163.074051 2123.827393 163.111786 19881.726562 163.147812 8548.984375 165.090866 10138.53418 165.127609 17137.113281 167.070206 1694.024658 167.086334 2253.302979 167.106354 9185.21875 169.101364 8657.517578 169.121613 2093.580811 171.116379 15543.174805 171.138092 1826.54187 172.096725 6922.990234 173.096252 2376.23584 173.116943 22440.025391 173.132019 15716.535156 175.111832 10642.950195 175.148407 12401.760742 177.073944 1546.570435 177.090942 7373.61084 177.127502 16398.720703 177.162994 2825.784912 179.088486 1603.254883 179.10675 3323.559814 179.143478 10751.162109 181.102936 3451.10083 181.122238 12439.671875 183.116623 8179.10791 185.117416 2800.489746 185.132233 12930.494141 187.111252 2738.112061 187.132263 2305.784912 187.147644 7415.736328 189.127335 7652.922363 189.162964 2878.048584 191.105209 7315.512695 191.143478 3195.439697 193.085205 2075.414795 193.102203 2044.842041 193.121994 7056.631348 193.158432 3910.268311 195.120621 2119.296387 195.137634 16466.865234 197.133469 5195.083984 197.152512 2492.046875 199.132019 18687.597656 199.148315 8644.166992 201.094025 1654.746216 201.12973 2432.233154 201.148346 17904.078125 201.164703 2357.765625 205.122055 6732.878418 207.137329 2180.813965 209.100266 2437.523926 209.133286 15729.043945 211.112015 1623.244141 211.14772 9030.94043 213.163681 10802.366211 215.14328 2058.016846 215.178787 2750.771973 217.03241 2349.796143 217.143295 9154.204102 217.195435 2635.508545 221.153549 5513.09375 223.168198 2838.821533 225.12677 2423.985107 225.164169 6452.229492 227.145294 11576.432617 227.179413 7441.932129 229.158813 3202.450684 230.121094 7790.564941 231.210236 6151.601074 235.148148 10032.251953 235.169266 2442.523926 241.158203 2522.037109 241.198395 11806.932617 242.120255 1824.356201 243.13739 2716.572754 243.174393 1808.516846 244.136566 36812.15625 245.154968 2934.089111 248.164764 1759.435791 249.22113 6807.411621 253.159302 3368.182373 253.19397 3003.702637 257.15509 2831.070312 257.189056 1855.219727 259.205261 20497.544922 262.145721 3159.907471 271.168915 12493.889648 277.21579 142039.796875 278.219849 11357.818359 287.134827 1710.267822 293.18927 3759.399902 295.225922 17843.333984 298.183319 2045.940063 303.192719 22210.513672 303.226715 2631.158691 304.196075 10246.645508 305.246033 19805.958984 309.18692 3209.602051 311.138794 2314.531494 311.2005 7822.849609 312.139801 2572.071777 313.224792 2379.596436 317.227112 7836.192383 319.242523 14821.456055 321.24353 2357.67749 323.257721 76271.640625 324.261047 7295.029297 330.173492 2951.024658 335.238708 12077.546875 336.238831 3498.409424 337.218903 2793.407471 337.253235 26426.630859 339.233063 8119.240723 344.188843 19960.275391 352.230896 3829.818359 353.247284 28272.771484 354.251526 10878.248047 357.244293 5793.773438 359.279694 2306.894775 370.240173 1870.390503 371.258087 8328.279297 373.238403 2052.883057 380.224762 1960.973145 389.269684 3466.447998 399.259399 1989.667114 409.272675 2325.943848 415.261566 2012.352173 426.263031 17708.314453 426.303558 15399.65918 444.274017 32388.111328 445.277405 3832.526123 447.348907 14926.324219 448.348206 6472.053711 462.286285 21711.302734 463.292023 2586.304199 479.228088 11174.667969 479.261658 10143.083984 479.317047 6231.130859 480.24173 3465.020996 480.303528 7281.854492 481.268677 22082.15625 END IONS BEGIN IONS TITLE=CCMSLIB00013579455 PEPMASS=480.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Cholylsarcosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579455 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579455 SCANS=434 50.323177 1624.665283 55.054806 15927.112305 56.05003 2432.676758 57.033958 2263.938477 57.070324 7546.490234 59.049599 2007.477661 60.081261 2018.111938 67.05455 27920.662109 69.033875 4015.089111 69.070206 37342.632812 70.065529 14596.605469 71.049423 10437.348633 71.085869 3866.1875 72.080963 8461.836914 73.028809 1586.096802 73.064934 2017.410034 74.060303 61217.699219 74.096474 5943.753906 76.568573 1367.888672 79.05439 24207.595703 81.065178 2956.068848 81.070038 92266.085938 82.073235 6522.688965 83.049339 8467.853516 83.085472 16507.609375 84.044617 1491.316528 84.080803 23477.519531 85.028381 14453.162109 85.064911 44422.722656 86.059784 1737.300903 86.096466 9867.073242 87.044456 5189.557129 88.039207 1991.036743 89.059654 9031.438477 90.054977 203205.421875 91.054207 10885.09082 93.069862 45000.933594 95.049187 16228.048828 95.085541 93903.679688 96.088913 7271.571777 97.064636 16057.686523 97.101135 13084.96582 99.043907 3368.877197 99.080513 24439.957031 100.075989 1833.778687 101.059647 3399.425293 105.069962 32705.914062 107.049538 1858.354004 107.085503 57064.453125 109.06469 12900.919922 109.101234 71448.789062 110.070938 9032.358398 110.104614 6922.606934 111.043938 3071.62793 111.055107 1650.904053 111.080437 18527.355469 111.11676 3585.835205 113.059875 3416.770996 113.095871 7006.366211 113.49044 1535.230591 115.075577 6031.916992 116.07093 2586.754883 116.582573 2014.041992 117.069839 9581.822266 119.085533 40265.972656 120.064957 1992.726685 120.08049 3775.815674 120.088478 2032.023315 121.064575 14401.670898 121.092384 2176.954102 121.101097 55113.859375 122.104652 2264.27832 123.055687 1697.803223 123.080208 16557.818359 123.11689 43807.089844 124.075714 3617.576172 124.119392 1740.548218 125.059738 2034.166626 125.096138 16488.927734 126.021797 2798.508301 126.091194 9735.833008 126.099594 1931.595703 127.075356 2535.891846 127.111969 4202.008789 128.07048 7462.908691 129.054001 1969.868042 129.069946 3256.597656 130.050018 5737.848145 130.06485 8423.117188 130.085922 3332.292969 131.069244 2593.059814 131.085449 21625.238281 132.01123 2870.857666 132.088913 2688.615723 132.10083 2893.826416 133.085892 2928.989502 133.101089 43638.914062 135.080444 15328.516602 135.116837 36952.292969 136.085068 1690.892334 136.120453 3613.720703 137.059692 17101.089844 137.09642 11088.126953 137.13266 13174.15332 138.055191 1914.786255 139.075119 10521.201172 139.111542 12701.109375 141.067841 1842.428223 141.091064 3067.060303 143.08548 16861.888672 145.101257 37280.621094 146.026367 2099.524658 146.164932 1817.24353 147.080002 4179.138672 147.116867 45308.644531 148.120819 2626.756836 149.059677 3857.836426 149.095825 14545.003906 149.132614 28296.150391 149.143509 2857.181885 151.038803 7137.343262 151.075424 96714.921875 151.111633 10169.500977 152.078751 8087.147461 152.106476 2276.667969 153.090729 3153.255615 153.127335 8341.702148 155.085236 9215.973633 155.142792 1766.942627 156.076599 6188.335449 157.101074 30083.083984 158.080948 1923.594482 158.104263 1784.166138 159.079651 2675.174316 159.116837 41217.214844 161.096085 11139.170898 161.13269 29227.40625 162.113495 2031.00415 162.136581 2227.681396 163.075348 10447.577148 163.111877 10746.432617 163.14801 10315.078125 165.054077 3300.417236 165.091248 23330.105469 165.127853 8389.400391 166.049408 18966.712891 166.085403 2033.851807 167.070267 24409.582031 167.106293 7313.12207 167.143097 2279.008545 169.101196 16242.856445 169.121933 3207.251465 171.116531 26905.378906 172.096802 59167.957031 172.119858 2721.147705 173.096237 11315.053711 173.132263 17599.068359 175.075226 14110.30957 175.111786 13589.589844 175.147827 17845.193359 177.091003 45091.65625 177.126328 12183.296875 177.163651 15856.310547 178.094345 2027.061646 179.106705 3168.84082 181.085831 2277.347412 181.100677 6287.725586 181.121643 2263.925049 183.064621 2797.496582 183.116531 22473.628906 185.095856 6633.42334 185.132446 25185.912109 186.112289 2345.394043 186.13562 1783.406982 187.111618 12642.232422 187.147919 15547.479492 189.090866 19905.953125 189.127228 11291.985352 189.1633 8229.37793 191.07016 8684.696289 191.106552 172360.03125 191.180511 2583.88501 192.110504 13885.739258 193.122864 3896.592529 195.116074 8324.274414 195.17363 2003.654907 197.132248 16262.399414 198.112549 2885.180908 199.11142 3908.800049 199.148163 38068.296875 200.150543 1791.334839 201.09024 2869.519775 201.127319 7063.958984 201.163666 14797.143555 203.106522 14740.106445 203.143143 10659.386719 203.179504 34228.628906 205.085754 3284.001953 205.122055 29059.308594 205.157593 2307.176025 205.194824 2046.456665 206.126877 2393.279053 207.101517 30148.431641 207.138657 3531.606934 208.105423 2645.404785 209.132568 100197.976562 210.135864 3662.226074 211.148285 25138.746094 212.128616 8204.503906 213.127747 2848.617676 213.163773 53738.480469 215.107056 7986.330566 215.14267 8213.69043 215.179062 8894.045898 217.122513 11464.665039 217.1586 4179.137695 218.12706 1935.1521 219.137268 2704.117188 221.11647 3750.84668 221.155792 2272.793945 221.190201 22478.953125 222.113815 2230.164307 223.148651 20753.136719 223.168716 3772.540771 224.129028 1845.844971 225.164444 27549.460938 226.145233 2168.844727 226.166565 2610.809082 227.143463 61459.730469 227.178711 32112.820312 228.146805 2851.218018 229.122604 8640.737305 229.158661 15012.512695 229.194778 2058.966064 231.138336 7926.455078 231.174957 6469.299316 235.150375 2613.784424 237.164108 19756.869141 238.165848 2678.857666 239.179016 10827.243164 239.200455 4923.714844 241.15831 15308.052734 241.195221 16571.396484 243.136932 3690.023926 243.17424 15699.720703 245.153107 2977.497803 245.190094 3675.911865 249.163406 2772.422363 251.179169 10319.363281 253.156479 6118.253906 253.195038 7027.601074 255.174545 14727.419922 255.2099 3390.0979 257.1539 8614.066406 257.18869 3406.715332 259.169586 6892.469238 263.179474 14493.994141 265.194946 5838.405273 267.174683 2618.681641 269.190277 3102.569092 271.169495 8099.782715 273.185303 3846.053223 277.139587 2773.049561 279.209778 6172.055176 281.18811 6790.300781 283.170349 2127.520264 285.183624 6650.455078 287.198547 3275.660156 289.151611 2205.436768 289.179749 3383.848877 293.226105 11089.904297 295.205292 16162.713867 295.241486 15003.201172 301.15097 2592.489746 309.222656 4425.768555 309.257019 11702.136719 319.24173 121418.007812 320.24527 9899.84668 332.22229 3504.308105 335.23645 3606.089355 337.252228 216022.25 338.255249 23826.076172 341.102448 1903.546753 353.247681 11388.481445 354.249725 2619.917236 355.262939 7441.357422 380.295685 2263.957764 391.26474 3534.915283 407.292755 2514.793945 408.292542 8295.509766 409.272125 8509.746094 425.305084 7254.496094 426.300415 281067.3125 427.304504 32246.884766 443.319061 2472.55127 444.311981 42567.957031 445.311676 2496.849121 447.347382 18346.398438 448.348389 2749.094238 462.328308 13251.318359 479.253998 20806.962891 479.325714 7034.274414 480.264313 13981.708008 480.344574 6589.647461 481.275696 26907.535156 481.337738 3179.097168 END IONS BEGIN IONS TITLE=CCMSLIB00013579456 PEPMASS=480.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9824; buddy atomic difference: 6C, -7H, 5N, -4O; spectral library match to CCMSLIB00005435563, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579456 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579456 SCANS=435 53.002586 3810.372559 53.039024 20885.763672 55.018108 27417.740234 55.051868 6187.683105 55.05455 181005.984375 56.049862 5815.774414 57.033829 4060.631836 57.070129 16520.353516 60.080971 22568.677734 65.038742 8251.042969 67.054352 199655.71875 68.536934 3528.109863 68.728157 3921.804443 69.033661 5728.938965 69.069946 81186.914062 70.028938 14823.875977 70.065239 15333.006836 70.296234 18407.9375 71.049133 17739.416016 71.085655 5929.191406 72.080872 5093.515137 75.026352 98849.835938 77.038536 5979.429688 79.054283 167625.34375 79.058624 8480.550781 81.03347 6666.080078 81.069878 337373.65625 83.049232 26887.095703 83.085541 63623.5 83.090065 5727.194336 84.080902 26964.193359 85.028366 6736.759766 85.064781 87274.679688 86.09642 59485.429688 90.054947 101327.601562 91.054237 188888.046875 92.052521 11888.876953 93.069878 283585.1875 95.049133 25864.041016 95.085541 318834.78125 96.081184 5375.828125 97.064796 22940.175781 97.101295 30018.027344 98.060028 8419.40625 99.080376 7540.493164 103.054352 16068.780273 104.107071 46670.222656 105.069908 380198.78125 106.0653 8092.990234 107.049286 6604.755859 107.085503 346982.15625 108.011391 136981.625 109.064842 44649.25 109.101234 172342.265625 110.103867 3483.595947 111.080544 22860.201172 115.054344 8156.376953 117.069931 85838.570312 118.922562 3737.643066 119.085541 328678.75 120.080757 176733.875 121.064552 28310.25 121.101158 172319.078125 123.080429 73301.929688 123.116982 38596.746094 124.999672 20114.447266 125.095779 31726.080078 126.021935 1961216.25 127.111076 4846.389648 128.062027 14889.634766 129.069946 67246.0 130.077667 14399.720703 131.085571 235335.53125 131.095413 8273.508789 133.064758 6394.945312 133.101196 288978.625 135.080811 26415.148438 135.116653 123300.0625 137.095825 35663.5625 137.13147 5373.348145 141.070053 20610.369141 142.077835 29495.306641 143.085556 226663.8125 144.093353 17563.302734 145.101181 345922.78125 147.08046 16056.097656 147.116745 196609.765625 149.0961 79134.046875 149.132385 52077.351562 150.099976 23686.091797 151.075409 6806.910645 151.112045 19945.068359 152.070923 6454.812012 155.08551 61010.167969 156.093475 42450.875 157.101196 391185.375 158.10878 4835.901367 159.080383 18114.994141 159.11676 383827.8125 161.096176 21450.773438 161.132324 116214.765625 163.111984 24621.554688 163.148346 17058.236328 164.037598 21894.425781 164.107269 3991.676758 165.06868 4282.80127 165.127563 15122.880859 166.086288 86921.1875 167.07135 4347.891113 167.085556 23494.044922 168.093582 17054.666016 169.101059 155097.515625 170.108994 24960.541016 171.116821 236556.78125 172.124191 5857.128418 173.096558 24139.34375 173.132523 118249.09375 175.11145 52159.066406 175.147827 54025.035156 177.127625 42823.769531 179.085526 24865.802734 180.032013 8664.692383 181.10112 54952.785156 182.109467 17504.148438 183.116867 222847.765625 184.073532 93342.976562 184.12468 18247.244141 185.096405 70845.226562 185.132446 276528.875 186.139313 6768.455078 187.111908 51054.863281 187.148087 103637.03125 189.127777 46336.585938 189.163712 30367.851562 191.105957 6160.989746 191.142929 15966.541016 193.101227 15947.899414 194.082672 4512.875488 194.108292 31526.212891 195.116882 55821.363281 196.124908 36378.066406 197.132492 99256.84375 198.14006 6408.987793 199.111465 8196.240234 199.148193 329504.03125 201.127411 18273.585938 201.163895 88541.476562 203.143448 20294.708984 205.158463 8555.250977 206.048065 4727.229492 207.117035 21699.992188 208.063904 280070.125 208.124435 5848.965332 209.132507 461636.90625 210.140549 19240.40625 211.148209 174969.90625 213.128677 17175.513672 213.163788 258930.21875 215.143417 24036.3125 215.179352 45013.425781 217.157806 15878.052734 221.132553 20876.697266 222.080872 27514.306641 222.139969 4796.600098 223.148254 94257.960938 225.128464 4578.939453 225.163666 129122.117188 227.143234 330741.5 227.178726 188090.609375 227.202072 7215.925293 229.158661 79041.867188 229.193512 5040.405762 231.174469 29193.867188 234.078812 24361.732422 235.148499 33316.539062 237.163422 72591.210938 239.179504 77294.90625 241.158829 70038.992188 241.195221 112234.390625 243.174042 52318.511719 245.190063 5944.605957 248.093552 29678.828125 249.1633 36672.746094 251.179199 24369.148438 253.159943 13257.529297 253.195496 38238.082031 255.173828 47431.574219 255.211334 7735.812012 257.189697 8449.400391 260.095062 8156.03418 262.110718 18633.697266 263.17926 38340.207031 265.194916 21348.519531 267.174622 7676.967285 267.209106 7589.99707 274.111511 7751.273926 276.125183 4228.232422 277.194092 39971.597656 279.209869 14372.103516 281.190643 19058.484375 281.226532 7913.128418 287.137146 6485.97168 288.128204 4427.978027 291.211853 7986.24707 293.225861 51907.019531 295.205322 45378.078125 295.241974 86053.007812 299.137329 7891.300781 300.12616 9297.648438 302.142578 15162.158203 309.223541 11764.954102 309.257202 47745.867188 314.140015 4684.867188 317.227234 15394.860352 319.241913 495342.90625 335.23584 22860.949219 337.252502 1106202.0 339.288849 20412.798828 340.157166 5640.33252 342.172363 6988.305664 352.156372 42497.570312 354.173553 35678.511719 355.263153 68414.234375 366.172485 19382.652344 368.189117 19142.851562 371.447968 4098.196289 373.273743 28698.011719 382.203369 4884.993164 391.284668 6059.283203 408.219666 4914.592773 409.309875 6209.25 420.220215 19095.849609 426.280609 9189.544922 427.319153 18139.599609 435.718475 3986.538818 444.299988 5752.484863 454.065155 4473.20459 462.266876 1778945.375 480.273926 235762.3125 END IONS BEGIN IONS TITLE=CCMSLIB00013579457 PEPMASS=480.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 71.0369; sirius atomic difference: 3C, 5H, 1N, 1O; buddy atomic difference: 3C, 5H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579457 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579457 SCANS=436 50.796913 1349.888306 53.726307 1340.362427 55.054585 7718.726074 57.033958 1517.244263 57.070324 1377.500366 58.773109 1230.815918 59.049526 6637.256348 61.596031 1522.053467 67.05455 18516.587891 68.710495 1433.228638 69.033737 1903.713989 69.070259 18893.166016 69.073532 2321.494629 70.065361 3696.17749 71.049416 1646.02771 71.085701 2064.398193 72.080986 7193.838379 73.028557 3301.537354 74.060165 9359.24707 74.096794 1784.838013 79.054573 13329.099609 81.033684 1512.034546 81.069984 38085.257812 83.049271 3557.904297 83.085602 13543.632812 84.080704 3177.050781 85.028549 1715.944458 85.064804 6885.614258 86.096367 7094.253418 87.044006 7321.378418 89.059723 21578.462891 90.054924 33423.457031 91.053947 10360.15332 93.069824 44655.425781 93.355515 2098.534912 95.048828 7518.477539 95.079628 2794.074463 95.085487 75366.070312 96.088547 2365.099365 97.064598 6489.059082 97.101212 2862.206543 97.423279 1523.439697 99.044136 2093.980469 99.08017 1692.989136 101.059746 1791.019287 105.069923 24994.431641 107.085518 38515.855469 109.06472 8556.081055 109.101158 32416.070312 111.080284 8088.124512 113.0597 1916.35498 113.096275 2035.543701 115.075455 1569.752563 115.671272 1640.142944 117.069534 6966.248535 119.085533 25829.445312 121.064674 11373.504883 121.10112 32907.675781 123.080414 12632.701172 123.116692 8737.237305 125.095619 1900.279297 127.07489 2668.525635 128.994293 1690.412109 129.069244 2719.469482 131.070236 1747.232178 131.085526 20344.537109 133.08548 9112.579102 133.100952 46676.960938 135.080338 2296.840332 135.116913 20620.197266 137.059525 1768.61438 137.095764 3745.032227 139.000793 1733.604004 139.074905 7867.381348 141.090897 7551.231934 142.938507 29791.505859 143.085403 46857.160156 145.101074 47521.171875 147.080261 4012.680908 147.116882 26683.232422 149.096375 6411.959473 149.132263 9334.194336 151.075073 2959.991943 151.111176 1917.086426 155.085754 14985.064453 157.101105 40549.179688 159.080673 3694.49585 159.116867 38590.46875 160.119217 1977.016724 161.09642 13181.888672 161.132126 14581.088867 163.111664 14816.039062 163.14801 6397.501465 165.091019 3367.105957 165.12735 3766.817871 166.08667 3006.656738 167.085739 2438.954102 167.105438 1607.516724 169.101151 111666.804688 170.105164 7565.452148 171.117035 28298.369141 172.096634 8835.209961 173.095856 3575.750977 173.132324 20968.900391 175.111725 10282.568359 175.148285 8468.755859 177.090317 3467.270508 177.111725 4054.037842 177.127014 2075.990479 179.106415 2516.153076 179.144394 1680.938354 181.101349 17805.484375 183.116776 43096.449219 185.0961 2361.836182 185.132446 37052.421875 187.111328 3344.228027 187.148148 18024.960938 189.090622 2541.174561 189.126129 3812.966064 189.16362 2716.238281 191.106415 3605.193359 193.100296 2775.007812 195.117004 41659.386719 196.122314 3683.283691 197.132339 45055.019531 198.138962 6942.461426 198.18573 7141.671875 199.112762 1548.268677 199.131744 6339.541504 199.148087 20670.367188 199.166702 2425.27124 201.127182 2802.503418 201.163757 7065.796387 205.160248 1793.879883 207.116714 9332.182617 208.123779 1818.995972 209.132645 55807.078125 210.136368 2604.247803 211.148102 43407.171875 213.126801 3612.357178 213.163422 33178.285156 215.143433 8292.708984 215.179047 2813.602051 221.133148 10298.804688 223.148071 44171.632812 224.152664 2459.294434 225.129242 3210.884521 225.164597 40347.804688 227.143356 17252.587891 227.179901 10795.441406 228.1483 1701.023193 229.158234 10446.426758 231.137619 10124.988281 235.148788 13310.749023 237.163712 68492.859375 238.167175 7997.554199 239.179749 11890.00293 241.158508 11428.429688 241.195068 8552.480469 243.137177 2606.050781 243.174561 2536.46167 245.152634 2319.557861 247.147415 10957.978516 247.169724 2477.156982 249.163696 30001.302734 250.166245 2229.542236 251.179169 339037.65625 252.183762 41772.671875 253.157715 3568.584473 253.194611 22952.857422 254.197113 2947.621826 255.173782 9136.530273 255.210663 9929.168945 257.189423 2429.325928 259.168915 7491.85498 261.161835 3683.856445 263.178864 36452.015625 264.181885 2093.81665 265.158081 28684.449219 265.194092 14233.792969 266.15976 1793.082764 267.173553 11274.108398 267.210968 2804.615479 269.189514 77683.023438 270.193146 11093.22168 271.204926 6835.342773 273.161377 2867.043701 275.178467 3642.05542 277.165161 1765.4552 277.193665 13469.581055 279.173859 8850.974609 279.210175 20880.203125 280.216797 3144.505371 281.151825 12905.28418 281.189178 9898.927734 281.223633 2177.394043 282.190033 4141.519043 283.168671 118275.523438 284.17334 12036.858398 285.184357 7395.78125 287.200317 92906.59375 288.203491 10799.140625 289.19339 6282.317871 291.1745 24734.345703 291.207001 3840.264893 293.192047 3518.067871 293.225983 21683.701172 294.229004 2900.765381 295.169403 2591.255371 295.204987 3942.962891 295.24057 2790.327148 297.186737 4866.061035 297.22113 7910.319336 303.209839 12254.201172 305.191437 3735.533936 305.225006 15490.700195 306.227264 2063.007812 309.184082 73035.9375 310.187164 8364.949219 311.202362 1963.394897 311.236786 10044.12207 313.190582 2031.291138 317.188385 7133.403809 317.225647 6422.734375 319.241394 20496.320312 321.183197 2072.442139 323.200684 12473.05957 329.248016 8575.726562 331.203827 8578.248047 335.201874 11978.533203 335.235199 2970.244385 337.215118 4355.557617 337.252014 38563.886719 338.256683 2900.018799 345.2258 2397.998779 345.257721 62206.199219 346.26004 7746.733887 349.216278 31318.216797 349.255096 2357.935547 350.221924 2410.587891 351.268036 6308.171875 353.179993 2367.70874 355.240479 16671.927734 363.229065 2951.806641 363.268829 48869.746094 364.271606 6593.775391 367.226562 2249.415771 373.252747 109666.210938 374.256073 12560.174805 381.278015 40950.128906 382.280945 3831.291504 383.332031 10413.369141 391.263214 366121.09375 392.266907 46425.335938 409.273743 274925.78125 410.276978 30165.455078 421.182251 2023.686401 426.299438 38839.191406 427.284027 252230.046875 428.288513 31008.566406 444.312042 6543.807617 445.295258 54593.449219 446.300598 7236.274902 447.346558 16243.049805 448.349304 2382.401367 457.195435 2063.295898 463.29953 3040.868896 480.256531 2034.257935 480.331146 13336.821289 481.200897 5676.478516 481.262939 24044.488281 END IONS BEGIN IONS TITLE=CCMSLIB00013579458 PEPMASS=480.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579458 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579458 SCANS=437 53.039532 2044.221436 55.055012 4729.216309 57.070629 10203.90918 57.467602 1908.717896 58.065742 3291.699951 61.628681 1998.252686 62.06081 16345.860352 63.10215 2359.546875 66.72538 2004.993408 67.054962 5890.862793 69.034241 8140.24707 69.070595 3641.822754 71.086311 6440.218262 72.045197 2917.304688 74.82444 2706.165283 79.054756 2814.30127 80.006096 2151.229492 81.034157 12174.024414 81.070526 7766.212402 82.065575 2395.01416 83.085739 3486.355957 84.044922 2815.432129 85.028854 2676.344971 85.101974 3825.785645 86.06041 13471.398438 90.055527 24728.585938 91.054581 2304.013428 93.070206 3433.412598 95.086075 11033.868164 96.044876 7401.751465 98.984505 12040.881836 99.044815 2645.606445 106.065445 3305.407715 107.085762 3970.248047 109.028656 19114.789062 109.101349 2476.603271 110.032234 4644.899902 110.060265 3429.712891 119.085846 4671.537109 124.015938 14289.250977 126.054726 5491.983398 127.039124 17669.267578 133.101822 4194.37207 134.059845 2854.63501 135.11731 3366.311035 142.026474 3405.020264 143.085739 4298.49707 144.065521 9889.481445 147.116257 3517.332275 149.132492 2337.787842 152.070755 4105.977539 157.101364 3399.014648 159.116501 3730.631348 162.075912 27535.324219 163.079422 4744.821777 171.117081 4085.239746 172.096573 2894.051025 185.131882 2744.184326 199.147446 4613.852051 209.13208 8718.501953 211.147232 4152.537109 213.164307 4981.222168 216.51265 2320.923096 225.016174 3754.645752 225.162979 3043.50293 227.142929 5811.062988 227.178986 3685.642578 239.237289 2971.810059 243.025909 10850.192383 250.048172 4566.39209 268.058105 5772.852539 286.066956 11199.804688 299.14093 2484.265137 319.24176 7988.489258 337.251953 12951.459961 339.756378 2978.55249 340.092651 4029.897705 367.101837 3412.41626 367.605835 3978.9375 406.93219 2411.778809 407.584808 2367.818115 419.300079 5009.834473 420.305389 2803.711914 426.299286 33956.113281 429.104645 2866.85498 429.601532 2788.317139 444.309662 39333.328125 448.140381 2713.987549 462.322998 17687.222656 479.523468 25845.46875 479.857574 68819.742188 480.190491 14815.025391 480.333038 31891.535156 480.528961 5261.793945 488.113678 3642.980957 509.132416 5440.702148 509.633636 11506.410156 END IONS BEGIN IONS TITLE=CCMSLIB00013579459 PEPMASS=480.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579459 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579459 SCANS=438 79.054817 16482.564453 81.034088 9080.689453 81.070633 40545.980469 83.049957 6109.425293 83.086273 8483.99707 84.024147 3093.401855 84.081436 9695.93457 85.029297 6629.268066 85.065498 22201.615234 86.060593 6291.415527 86.097008 9245.628906 88.112915 4518.450684 89.060204 4340.224609 90.055611 247558.875 91.054749 19159.367188 93.070625 34244.492188 95.049698 12117.016602 95.086136 32261.228516 97.029083 5776.1875 97.065369 9072.234375 97.101814 10630.394531 99.044739 8723.237305 99.081093 6838.243652 99.49588 2946.456787 101.060371 4384.571777 104.070572 3917.321777 104.107506 12644.594727 105.070442 32317.873047 105.11129 3485.048096 107.049339 4543.132324 107.086082 41309.914062 108.044914 3117.223877 109.101578 42772.503906 110.071709 11519.396484 111.044647 5271.564453 111.080902 10421.849609 115.039139 3840.996826 116.070984 5008.27832 116.155342 2861.024658 117.06974 8042.419922 119.085854 27786.742188 121.065231 6534.105469 121.101555 65740.023438 123.080956 12546.137695 123.116974 9668.248047 125.096191 20736.488281 126.02243 24462.820312 126.091888 4846.396484 128.071152 4293.742676 131.085724 28917.074219 133.065018 8651.795898 133.086212 4226.354004 133.101501 69332.359375 135.080505 15177.500977 135.117157 20535.986328 137.058655 4334.654785 137.096146 12773.053711 138.052872 15455.722656 139.075546 6775.853027 139.112045 14122.352539 143.085724 13853.964844 145.101547 23847.105469 147.080734 7463.944824 147.116898 39854.753906 148.004211 31427.443359 148.075333 3441.107666 149.096252 41889.636719 149.132889 15184.999023 150.056274 4698.051758 151.111938 50076.167969 152.057175 17978.490234 152.068115 3571.90918 153.091125 6125.008301 155.085114 9037.713867 155.107025 14567.711914 156.077164 4240.992188 157.100998 18667.339844 159.081299 5590.236816 159.11702 48429.753906 161.095901 9877.354492 161.132629 47539.246094 163.11235 16729.056641 163.147751 5956.385254 165.127701 4391.721191 167.093201 4982.20752 167.106735 59507.109375 168.065079 4024.659668 168.101715 4012.955078 169.100983 8214.445312 169.122513 13074.443359 171.102859 5530.464844 171.11705 17379.666016 172.097076 25268.849609 173.117462 37197.472656 173.132904 17977.169922 175.111954 15345.40625 175.148178 20456.652344 177.091537 26532.886719 177.113831 5013.568848 177.127304 20023.779297 179.106766 18462.0 179.144318 3721.747803 181.123093 4048.427002 183.116913 10199.650391 184.072601 4961.601074 185.099533 4734.780762 185.117401 35392.855469 185.133179 18678.449219 187.112 5046.862305 187.148376 13461.064453 189.112289 20046.962891 189.127991 10508.478516 189.165405 4255.76123 191.143311 6209.635742 193.122787 10874.397461 195.101807 32316.076172 195.117813 7486.15918 195.138443 13955.101562 197.117111 12222.243164 197.133011 13936.885742 199.148392 30567.8125 201.127625 5602.241211 201.164215 6479.779785 202.085495 3620.021729 203.107239 6627.662598 208.064301 10280.874023 209.133133 37040.523438 211.131165 6237.433594 211.150375 18132.615234 213.11203 33197.199219 213.147644 6852.827148 213.165039 33147.503906 215.127548 38528.878906 215.179947 9327.652344 217.159241 6021.942383 221.116837 8550.092773 221.136063 4266.433594 223.147964 14646.667969 225.164291 10994.8125 227.144424 25775.529297 227.179031 16274.87207 229.159317 8985.608398 231.123627 11829.274414 231.174271 5063.670898 235.107071 4157.624023 237.164307 6809.982422 239.12796 10632.398438 239.180161 6663.180176 241.159317 14098.427734 241.194778 17271.796875 243.174622 4382.200684 245.189529 4412.990234 249.110275 6322.145996 249.166519 4736.664551 251.179993 8575.708984 252.159363 5984.588379 253.197235 4482.395996 255.175781 7625.840332 257.135101 3628.065186 257.189606 5443.751953 263.179779 6463.616211 264.158295 7545.88916 266.175812 5249.839844 267.175232 5139.369629 269.188873 6002.669922 269.88031 3837.242676 273.13324 113050.59375 277.217407 33177.546875 279.210999 4799.577637 281.190033 7697.882324 286.141388 23892.300781 287.150146 7595.481445 291.158691 6473.702637 293.209808 4048.654053 295.23053 12422.456055 306.711304 4444.831055 307.242371 4569.483887 309.258728 14888.545898 319.242462 82491.960938 325.252228 5604.067871 327.194183 21939.951172 337.253082 159388.578125 346.238129 4393.600098 355.263733 31584.927734 367.211761 4314.080078 381.226532 11612.786133 383.193878 43967.992188 391.211121 6255.794434 391.257965 5874.096191 398.307861 6053.022949 409.22113 10389.022461 414.29953 4796.04248 426.30127 115845.429688 427.233368 43962.402344 427.284424 5839.176758 434.197235 7109.020996 434.300568 7053.574219 444.31189 123992.765625 445.242218 5344.538574 447.341705 5328.264648 448.273071 4752.874512 462.266449 59289.449219 462.322693 11586.900391 470.7883 3278.490967 480.251526 161268.328125 480.311523 69188.476562 END IONS BEGIN IONS TITLE=CCMSLIB00013579460 PEPMASS=480.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 71.0728; sirius atomic difference: 4C, 9H, 1N; buddy atomic difference: 4C, 9H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579460 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579460 SCANS=439 55.054722 1599.467041 56.049908 10286.658203 57.070267 1488.327881 59.049767 2025.800537 67.054359 9809.771484 69.070213 5522.251953 70.065582 1763.311768 71.049316 1419.331543 71.951477 1280.274414 72.04464 3179.054199 72.080933 1625.182251 73.028587 2448.635986 74.060196 96611.257812 79.054466 3032.977295 80.054413 1304.494873 81.033875 1731.227417 81.069984 14488.837891 83.049133 1918.73877 83.085632 2113.819092 85.028229 1331.75354 85.064781 3131.047363 87.044044 5500.128418 89.059669 12249.224609 90.054916 10177.775391 91.054192 2925.336426 93.069855 8985.630859 95.049156 3016.525879 95.085411 13365.77832 97.064888 2777.888672 99.043907 1937.803345 99.080559 1330.356812 101.07103 7701.499512 102.031532 1176.890991 105.069977 9464.981445 107.085365 9322.095703 109.028709 1282.006714 109.101273 7385.524414 111.07988 1389.833618 111.092506 1670.295166 112.075676 2427.041504 113.059319 1848.903198 115.075111 1382.547363 117.069649 16523.119141 118.073128 9252.172852 119.009094 1319.792847 119.085243 9565.256836 121.101303 8885.270508 123.116707 1498.844727 125.096466 1376.356934 126.090988 2331.698242 131.085571 6659.344238 131.135529 1183.117432 133.086136 5347.707031 133.100906 12937.460938 135.116837 7493.607422 137.096283 1811.799438 143.085571 1549.235352 145.101135 6874.403809 147.116623 6667.389648 149.096497 1551.954224 149.132156 3190.518555 153.040131 2336.890625 157.101288 7730.555664 158.524918 1337.491943 159.116974 7461.787109 161.132675 6475.12207 167.490494 1406.465698 171.117538 1440.141846 172.096695 2505.027344 173.13269 5088.514648 175.111984 7129.985352 176.11438 3059.818115 183.11644 2058.739258 185.132751 2453.434326 186.11232 1509.741821 187.148758 2323.86499 189.16391 2258.531982 199.132828 22295.431641 199.148331 3365.055908 201.163742 2190.364502 209.131866 6292.905762 213.163605 1971.364014 215.178711 2016.362549 218.637238 1405.540649 223.148193 1417.815308 225.147385 9666.136719 227.142715 5297.921387 227.179413 3279.83252 250.179459 1422.899658 253.194992 10297.895508 263.669647 1424.818604 299.135437 1914.565063 319.241516 6073.772949 334.726166 1344.806885 335.274963 1920.179443 337.252014 15188.642578 342.929626 1521.801025 353.282501 2093.839111 357.278198 5998.410156 391.264374 2473.314697 409.27359 11502.666992 421.183136 1774.220215 426.297089 15386.313477 427.28421 6025.67627 436.262878 1946.953369 447.348358 2264.20752 462.356506 14609.931641 463.360901 1873.243164 480.303528 4020.791504 480.369019 43401.238281 481.202118 5649.226074 481.265625 16116.424805 481.371094 2441.622803 END IONS BEGIN IONS TITLE=CCMSLIB00013579461 PEPMASS=481.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 71.9463; sirius atomic difference: 1C, -8H, 6N, -1O; buddy atomic difference: 4C, -4H, 2N, -2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579461 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579461 SCANS=440 55.054726 65872.84375 56.058128 20438.400391 59.489689 16737.585938 65.68869 18658.701172 67.054527 55209.015625 69.070084 20996.951172 79.054443 52856.617188 81.07003 162398.453125 82.073296 37604.433594 83.085632 34836.785156 85.064827 118577.835938 91.054298 61507.714844 93.069733 121858.554688 94.073326 35109.226562 95.085495 155837.5625 96.088585 41507.015625 105.069992 140117.0625 106.073341 43132.613281 107.085403 229493.796875 108.011108 67620.101562 108.088951 68424.023438 109.100899 142896.65625 110.104485 38654.828125 117.069847 56990.667969 119.085602 117676.320312 120.088875 31326.425781 121.101227 87567.007812 122.104645 65443.609375 123.080307 61336.210938 123.116852 44770.238281 126.021965 2140071.5 127.026161 142513.921875 131.085449 92415.265625 132.088608 38939.464844 133.101227 156172.09375 134.104538 84174.765625 135.080032 26940.679688 135.116852 93964.046875 136.119919 36204.066406 143.085724 64052.414062 144.08902 63182.847656 145.101089 199482.328125 146.104553 96115.335938 147.116348 132121.625 148.120255 86547.390625 149.096603 28778.400391 149.132294 40597.34375 155.085434 28207.927734 157.101349 159403.953125 158.104462 98196.546875 159.116959 250268.125 160.12001 208145.265625 161.132324 89223.445312 162.135757 87484.257812 164.037949 23703.570312 169.1017 85358.4375 170.104843 53039.644531 171.116272 136529.328125 172.120087 89502.34375 173.095444 23865.958984 173.132324 66691.9375 174.135864 72024.679688 175.111465 42887.097656 175.147507 59736.898438 176.114136 39616.183594 176.149933 36851.738281 177.127106 28167.585938 183.11702 120061.554688 184.119949 96753.492188 184.242798 21525.992188 185.096008 53477.574219 185.132462 135456.1875 185.147476 24597.556641 186.09938 23354.566406 186.135361 111125.117188 187.112289 45718.28125 187.147644 75330.65625 188.114441 33351.457031 188.151733 66797.257812 189.128021 32436.710938 190.131287 29552.816406 190.16716 25634.402344 192.145966 26485.074219 197.131332 55816.488281 198.135941 65779.390625 199.147766 319396.8125 199.165192 31468.787109 200.150925 267198.28125 201.127197 27281.40625 201.163452 72617.867188 202.16655 69913.03125 208.063751 569737.125 209.06662 160577.53125 209.132553 476306.34375 210.135925 517594.96875 211.148285 129253.078125 212.15152 154799.078125 213.125992 27520.490234 213.163773 272822.6875 214.167282 270012.15625 215.179352 37082.351562 216.147247 22467.919922 216.18222 48177.664062 223.148056 68844.273438 224.15155 77626.132812 225.163925 108635.539062 226.16803 133269.671875 227.143173 406571.28125 227.178406 160236.859375 228.146774 451568.59375 228.181992 195249.953125 229.159363 66518.0625 230.162979 63919.53125 231.174225 29009.523438 234.080002 31644.941406 237.163376 41443.464844 238.167114 38787.894531 239.179398 46031.996094 240.182251 47528.214844 241.157898 55201.046875 241.194977 127099.390625 242.161743 84762.71875 242.197693 160053.234375 243.173874 39322.898438 244.178055 74912.03125 246.194702 21415.132812 249.163177 30197.041016 253.19342 24674.609375 254.197754 34637.257812 255.174576 37221.699219 256.177277 58619.972656 262.11026 27082.767578 263.180206 37537.890625 264.181396 35381.136719 266.199066 26884.804688 268.178284 31630.646484 275.112152 27823.912109 278.198669 38389.785156 282.194122 30424.355469 282.229279 24250.804688 293.226379 35895.148438 294.229645 76676.976562 295.20752 31578.285156 295.240814 46776.8125 296.208496 66964.640625 296.245209 85597.0625 301.130493 27921.363281 309.256317 45159.433594 310.261108 87886.65625 319.241516 192256.125 320.245514 955757.3125 326.916809 25729.875 337.252441 420042.25 338.255981 1636785.0 353.160431 38789.65625 356.265656 43760.207031 358.049744 25101.498047 462.267731 340291.5625 463.270355 2054434.375 481.283112 106278.195312 500.213989 471881.0 501.217651 106269.65625 END IONS BEGIN IONS TITLE=CCMSLIB00013579462 PEPMASS=481.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579462 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579462 SCANS=441 55.317223 1198.140259 67.054604 1726.075317 79.054367 2415.009033 81.070221 11234.167969 83.085556 2424.501953 84.0811 1984.440552 85.064941 7230.917969 86.096611 1978.036621 86.742081 1228.473877 91.054237 1748.994507 92.390587 1330.557983 93.069946 8037.486328 95.049095 2021.763794 95.085548 7825.006348 97.101501 1299.176147 98.389465 1472.074219 99.044266 2013.024292 99.080811 2155.147217 101.059776 8164.913086 105.069847 5679.905273 107.08548 10852.37207 108.012512 1390.408447 108.089035 1619.80603 109.101425 5801.372559 111.08065 1972.19458 113.059608 1889.178467 113.096085 3134.275635 115.075699 1555.075806 117.070251 1624.114136 119.085846 4993.925781 120.080811 1273.802124 121.013184 1391.534912 121.101181 6968.700195 123.117104 1834.726562 126.022057 61227.390625 126.090935 1849.470459 128.017868 1919.8302 129.054642 1949.769775 129.090805 1691.790161 131.085739 8221.257812 132.076447 1988.142456 133.101517 7436.086914 135.080383 1655.315796 135.117065 6111.246094 137.096558 1800.878296 143.085312 7374.234375 145.101562 8328.839844 146.105408 1524.697876 147.116714 8155.792969 149.096176 1461.299194 149.132812 1667.493408 151.111588 2621.219971 157.087051 4848.738281 157.101181 8064.748535 159.117203 12158.616211 160.1194 1381.546143 161.132645 7727.695312 163.111511 1975.019043 166.086258 1904.627197 169.101501 8058.997559 171.116959 8496.500977 173.132751 7364.151367 175.148346 2786.361084 180.101883 3121.658203 181.101044 2256.704346 183.117371 7586.467773 185.132462 8191.634766 187.112137 1908.258423 187.148148 6286.903809 188.15155 1291.239258 189.127869 2081.763184 195.117218 5461.778809 197.133148 6342.794434 199.148102 6532.127441 201.164597 1947.958618 207.58223 1367.705566 208.063873 9900.381836 209.133469 15197.741211 211.148254 6271.703125 213.16362 7325.864258 215.179001 1737.86499 223.148697 2764.933838 225.163361 2922.463135 227.143448 3118.748535 227.179291 5871.101074 229.159592 1962.686279 237.16301 1979.095947 241.194656 5206.961914 249.163376 2235.583008 251.179565 24927.347656 252.182968 2526.105469 253.194855 3175.140625 269.189606 20202.152344 271.205627 2919.521484 281.226685 5462.494629 285.185028 1873.323975 287.200958 13439.495117 299.236847 7988.557129 300.238434 2072.025879 319.241669 10977.785156 320.24649 6470.566406 327.194275 2201.989014 331.165039 2731.700439 337.251129 14916.148438 338.256348 9779.733398 358.152283 5912.906738 359.161804 10902.740234 363.268921 2701.579346 381.278778 2856.752686 399.291962 2606.549316 409.27478 18194.695312 411.291107 1846.942505 417.29425 1733.1604 427.282288 11070.599609 428.290924 1676.5 445.296997 8150.46582 447.350037 3338.43335 462.265198 16233.023438 463.262756 2163.832275 463.310699 2659.48291 481.223785 2294.271484 481.311676 14836.573242 END IONS BEGIN IONS TITLE=CCMSLIB00013579463 PEPMASS=481.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 72.0351; sirius atomic difference: 2C, 4H, 2N, 1O; buddy atomic difference: 2C, 4H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579463 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579463 SCANS=442 74.25312 0.0 74.253731 0.0 74.254333 0.0 76.034935 0.0 76.035561 0.0 76.036186 0.0 76.036819 0.0 76.039963 19883.931641 76.043762 0.0 76.044395 0.0 76.045021 0.0 76.045647 0.0 79.050552 0.0 79.051216 0.0 79.051888 0.0 79.052551 0.0 79.055214 6950.554199 79.05854 0.0 79.059204 0.0 79.059875 0.0 80.943222 0.0 80.943909 0.0 80.944603 0.0 80.947365 1245.224487 80.949364 0.0 80.950058 0.0 80.950745 0.0 81.064857 0.0 81.065552 0.0 81.066246 0.0 81.06694 0.0 81.070396 18822.916016 81.075302 0.0 81.075996 0.0 81.076691 0.0 81.077385 0.0 83.041611 0.0 83.042336 0.0 83.043053 0.0 83.045921 1470.493896 83.049622 11187.276367 83.054535 0.0 83.055252 0.0 83.055969 0.0 83.081108 0.0 83.081825 0.0 83.082542 0.0 83.086853 5808.473633 83.090439 0.0 83.091156 0.0 83.091873 0.0 84.07692 0.0 84.077652 0.0 84.078384 0.0 84.082039 2079.221436 84.084961 0.0 84.085686 0.0 84.086418 0.0 85.060974 0.0 85.061714 0.0 85.062462 0.0 85.066177 7405.728027 85.069893 0.0 85.070641 0.0 85.071381 0.0 86.092697 0.0 86.09346 0.0 86.094215 0.0 86.097244 1319.086304 86.100273 0.0 86.101028 0.0 86.101791 0.0 87.040779 0.0 87.04155 0.0 87.04232 0.0 87.045403 1151.436768 87.048462 0.0 87.049232 0.0 87.050003 0.0 91.049316 0.0 91.05014 0.0 91.050964 0.0 91.055084 4841.202637 91.058395 0.0 91.059219 0.0 91.060043 0.0 93.064117 0.0 93.064964 0.0 93.065819 0.0 93.070076 18982.632812 93.076103 0.0 93.07695 0.0 93.077805 0.0 95.042793 0.0 95.043671 0.0 95.044548 0.0 95.045425 0.0 95.04982 9945.602539 95.05497 0.0 95.055855 0.0 95.056732 0.0 95.07959 0.0 95.080467 0.0 95.081352 0.0 95.085747 29356.691406 95.09362 0.0 95.094505 0.0 95.095383 0.0 97.055054 0.0 97.055962 0.0 97.056862 0.0 97.060493 1468.268311 97.065163 11106.882812 97.071381 0.0 97.072289 0.0 97.073196 0.0 97.096786 0.0 97.097694 0.0 97.098602 0.0 97.102226 2296.236328 97.106758 0.0 97.107666 0.0 97.108574 0.0 99.038506 0.0 99.039444 0.0 99.040375 0.0 99.045052 5655.398926 99.049728 0.0 99.050659 0.0 99.051598 0.0 99.075912 0.0 99.076851 0.0 99.077782 0.0 99.081528 1587.175659 99.085258 0.0 99.086189 0.0 99.087128 0.0 101.054482 0.0 101.055443 0.0 101.056404 0.0 101.061226 2022.847656 101.064018 0.0 101.064987 0.0 101.065948 0.0 105.062759 0.0 105.063782 0.0 105.064804 0.0 105.069916 15588.958008 105.077065 0.0 105.078087 0.0 105.079109 0.0 105.080132 0.0 107.042358 0.0 107.043411 0.0 107.044456 0.0 107.050766 5548.437012 107.055023 0.0 107.056076 0.0 107.057121 0.0 107.07814 0.0 107.079193 0.0 107.080246 0.0 107.085495 27511.302734 107.093643 0.0 107.094696 0.0 107.095741 0.0 109.056641 0.0 109.057724 0.0 109.058807 0.0 109.059883 0.0 109.065285 10832.749023 109.070953 0.0 109.072029 0.0 109.073112 0.0 109.093643 0.0 109.094727 0.0 109.09581 0.0 109.101212 17699.671875 109.109764 0.0 109.11084 0.0 109.111923 0.0 109.742767 0.0 109.743858 0.0 109.744949 0.0 109.749306 1545.046875 109.754761 0.0 109.755852 0.0 109.756943 0.0 110.054214 0.0 110.055305 0.0 110.056404 0.0 110.060783 1194.664795 110.065163 0.0 110.066254 0.0 110.067352 0.0 111.038719 0.0 111.039825 0.0 111.040939 0.0 111.04538 1580.740356 111.048584 0.0 111.049698 0.0 111.050804 0.0 111.071899 0.0 111.073006 0.0 111.07412 0.0 111.075226 0.0 111.08078 10475.650391 111.087563 0.0 111.088676 0.0 111.089783 0.0 111.090897 0.0 112.069122 0.0 112.070251 0.0 112.071373 0.0 112.077003 2585.887451 112.082619 0.0 112.083748 0.0 112.084869 0.0 113.052338 0.0 113.053482 0.0 113.054619 0.0 113.060318 3313.008057 113.067162 0.0 113.068306 0.0 113.069443 0.0 113.089973 0.0 113.091118 0.0 113.092255 0.0 113.097961 2180.347168 113.102516 0.0 113.103661 0.0 113.104797 0.0 114.048553 0.0 114.049706 0.0 114.050865 0.0 114.056641 1920.924561 114.061256 0.0 114.062416 0.0 114.063568 0.0 115.068527 0.0 115.069702 0.0 115.070869 0.0 115.075554 2211.08374 115.081398 0.0 115.082573 0.0 115.08374 0.0 117.063416 0.0 117.064621 0.0 117.065819 0.0 117.070625 1690.915649 117.074127 0.0 117.075325 0.0 117.07653 0.0 117.082535 0.0 117.08374 0.0 117.084938 0.0 117.09095 15449.270508 117.098183 0.0 117.099388 0.0 117.100586 0.0 119.07608 0.0 119.077309 0.0 119.078545 0.0 119.079773 0.0 119.085938 23622.6875 119.094589 0.0 119.095825 0.0 119.097061 0.0 119.098289 0.0 121.021111 0.0 121.022369 0.0 121.023636 0.0 121.029953 3025.409424 121.036263 0.0 121.037529 0.0 121.038788 0.0 121.050163 0.0 121.051422 0.0 121.052689 0.0 121.059006 1878.699951 121.065445 11371.506836 121.074165 0.0 121.075432 0.0 121.076691 0.0 121.085541 0.0 121.086807 0.0 121.088066 0.0 121.093124 3057.413574 121.095779 0.0 121.100838 28199.744141 121.112076 0.0 121.113335 0.0 121.114601 0.0 123.036156 0.0 123.037453 0.0 123.038742 0.0 123.045219 1979.865723 123.04911 0.0 123.050407 0.0 123.051704 0.0 123.071129 0.0 123.072418 0.0 123.073715 0.0 123.080193 16539.394531 123.090546 0.0 123.091835 0.0 123.093132 0.0 123.108681 0.0 123.109978 0.0 123.111275 0.0 123.112564 0.0 123.117752 8869.15332 123.125511 0.0 123.126808 0.0 123.128105 0.0 125.052856 0.0 125.054184 0.0 125.055511 0.0 125.060814 1785.651733 125.066124 0.0 125.067451 0.0 125.068779 0.0 125.087357 0.0 125.088684 0.0 125.090004 0.0 125.091331 0.0 125.097969 7413.833496 125.104591 0.0 125.105919 0.0 125.107246 0.0 127.067909 0.0 127.069267 0.0 127.070625 0.0 127.077423 2288.278076 127.082855 0.0 127.084213 0.0 127.085571 0.0 127.103241 0.0 127.104599 0.0 127.105957 0.0 127.112755 2001.835938 127.118179 0.0 127.119545 0.0 127.120903 0.0 129.0625 0.0 129.063889 0.0 129.065277 0.0 129.070831 1937.246582 129.076385 0.0 129.077789 0.0 129.079178 0.0 131.040359 0.0 131.041779 0.0 131.043213 0.0 131.050323 2309.266113 131.05484 0.0 131.056259 0.0 131.057693 0.0 131.074768 0.0 131.076187 0.0 131.077621 0.0 131.079041 0.0 131.086151 10962.168945 131.095856 0.0 131.097275 0.0 131.098709 0.0 133.056763 0.0 133.058228 0.0 133.059677 0.0 133.066956 2205.414795 133.071411 0.0 133.072876 0.0 133.074326 0.0 133.090347 0.0 133.091797 0.0 133.093262 0.0 133.094711 0.0 133.10199 21572.314453 133.113556 0.0 133.115005 0.0 133.116455 0.0 135.035187 0.0 135.036682 0.0 135.038162 0.0 135.045609 2255.704346 135.053055 0.0 135.054535 0.0 135.05603 0.0 135.061981 0.0 135.063477 0.0 135.064972 0.0 135.066452 0.0 135.070923 2866.384766 135.074051 0.0 135.080002 52312.140625 135.093369 0.0 135.094849 0.0 135.096344 0.0 135.105286 0.0 135.106766 0.0 135.108261 0.0 135.109741 0.0 135.117203 14574.169922 135.127518 0.0 135.128998 0.0 135.130493 0.0 136.075623 0.0 136.077118 0.0 136.078629 0.0 136.084656 2072.38623 136.090347 0.0 136.091858 0.0 136.093369 0.0 137.048645 0.0 137.050171 0.0 137.051682 0.0 137.059296 18762.507812 137.070251 0.0 137.071777 0.0 137.073288 0.0 137.074814 0.0 137.08699 0.0 137.088516 0.0 137.090042 0.0 137.097656 7403.602051 137.105255 0.0 137.106781 0.0 137.108307 0.0 138.081985 0.0 138.083527 0.0 138.085068 0.0 138.091217 1480.173462 138.097366 0.0 138.098907 0.0 138.100449 0.0 139.030304 0.0 139.031845 0.0 139.033401 0.0 139.039627 1367.33667 139.045853 0.0 139.047409 0.0 139.048965 0.0 139.066071 0.0 139.067627 0.0 139.069183 0.0 139.076965 3196.650635 139.084732 0.0 139.086288 0.0 139.087845 0.0 139.101852 0.0 139.103409 0.0 139.104965 0.0 139.112747 3145.013428 139.120514 0.0 139.12207 0.0 139.123627 0.0 141.081955 0.0 141.083542 0.0 141.085129 0.0 141.091492 1971.775024 141.099487 0.0 141.101074 0.0 141.102676 0.0 143.07547 0.0 143.077103 0.0 143.07872 0.0 143.080338 0.0 143.086838 10464.924805 143.096573 0.0 143.09819 0.0 143.099823 0.0 144.057739 0.0 144.059372 0.0 144.06102 0.0 144.067581 1539.24353 144.074127 0.0 144.075775 0.0 144.077408 0.0 145.055115 0.0 145.056778 0.0 145.058441 0.0 145.065063 2422.250977 145.071671 0.0 145.073334 0.0 145.074982 0.0 145.088257 0.0 145.089905 0.0 145.091568 0.0 145.093216 0.0 145.101517 22462.703125 145.113129 0.0 145.114792 0.0 145.116455 0.0 145.118103 0.0 146.0495 0.0 146.051178 0.0 146.052856 0.0 146.061234 8421.25293 146.071274 0.0 146.072952 0.0 146.074615 0.0 146.094727 0.0 146.09639 0.0 146.098068 0.0 146.106445 2240.391846 146.113144 0.0 146.114822 0.0 146.116486 0.0 147.035553 0.0 147.037231 0.0 147.038925 0.0 147.0457 1405.012939 147.050751 0.0 147.052444 0.0 147.054138 0.0 147.067673 0.0 147.069366 0.0 147.07106 0.0 147.072754 0.0 147.081207 10164.730469 147.089462 0.0 147.091156 0.0 147.09285 0.0 147.104691 0.0 147.106384 0.0 147.108078 0.0 147.116547 19667.197266 147.128662 0.0 147.130356 0.0 147.13205 0.0 147.133743 0.0 149.048248 0.0 149.049973 0.0 149.051697 0.0 149.062057 6020.803223 149.068878 0.0 149.070602 0.0 149.072327 0.0 149.082687 0.0 149.084427 0.0 149.086151 0.0 149.087875 0.0 149.096512 19089.597656 149.108673 0.0 149.110397 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157.116791 0.0 157.118652 0.0 158.06633 0.0 158.068207 0.0 158.070099 0.0 158.071976 0.0 158.081406 21266.339844 158.096451 0.0 158.098343 0.0 158.100235 0.0 159.058685 0.0 159.060593 0.0 159.0625 0.0 159.070114 1411.454956 159.081528 7654.492188 159.090698 0.0 159.09259 0.0 159.094498 0.0 159.102112 0.0 159.104019 0.0 159.105927 0.0 159.107819 0.0 159.11734 27701.412109 159.131012 0.0 159.132919 0.0 159.134827 0.0 159.136719 0.0 161.048462 0.0 161.0504 0.0 161.052338 0.0 161.060089 2327.41748 161.067825 0.0 161.069763 0.0 161.071701 0.0 161.08139 0.0 161.083328 0.0 161.085281 0.0 161.087219 0.0 161.094971 18694.775391 161.108551 0.0 161.110489 0.0 161.112427 0.0 161.118256 0.0 161.120193 0.0 161.122131 0.0 161.124069 0.0 161.131836 13818.155273 161.145416 0.0 161.147354 0.0 161.149307 0.0 161.151245 0.0 163.061966 0.0 163.063934 0.0 163.065918 0.0 163.077774 5300.530273 163.085495 0.0 163.087479 0.0 163.089447 0.0 163.097351 0.0 163.099335 0.0 163.101303 0.0 163.111176 14841.182617 163.125183 0.0 163.127167 0.0 163.129135 0.0 163.131119 0.0 163.135071 0.0 163.137039 0.0 163.139023 0.0 163.150879 3065.351807 163.160828 0.0 163.162811 0.0 163.16478 0.0 165.079346 0.0 165.08136 0.0 165.083374 0.0 165.09343 7838.443848 165.103485 0.0 165.105499 0.0 165.107513 0.0 165.113556 0.0 165.11557 0.0 165.117584 0.0 165.129654 5752.503906 165.139709 0.0 165.141724 0.0 165.143738 0.0 167.058517 0.0 167.060562 0.0 167.062607 0.0 167.070801 2540.84375 167.081039 0.0 167.083084 0.0 167.085144 0.0 167.093338 0.0 167.095383 0.0 167.097427 0.0 167.107681 4305.01123 167.117828 0.0 167.119873 0.0 167.121918 0.0 169.060913 0.0 169.063004 0.0 169.065094 0.0 169.075516 19874.949219 169.090164 0.0 169.092255 0.0 169.09433 0.0 169.102676 12055.806641 169.115189 0.0 169.117279 0.0 169.119354 0.0 171.065689 0.0 171.06781 0.0 171.069931 0.0 171.082672 5511.487305 171.090942 0.0 171.093063 0.0 171.095184 0.0 171.101547 0.0 171.103683 0.0 171.105804 0.0 171.116409 20876.992188 171.131577 0.0 171.133698 0.0 171.135818 0.0 171.137939 0.0 173.04805 0.0 173.050201 0.0 173.052368 0.0 173.061005 1509.22168 173.069611 0.0 173.071777 0.0 173.073929 0.0 173.080414 0.0 173.082581 0.0 173.084732 0.0 173.095535 17361.855469 173.110291 0.0 173.112457 0.0 173.114609 0.0 173.116776 0.0 173.118942 0.0 173.121094 0.0 173.131897 20063.347656 173.147415 0.0 173.149567 0.0 173.151733 0.0 173.1539 0.0 175.06279 0.0 175.064987 0.0 175.067184 0.0 175.075974 2859.696533 175.084671 0.0 175.086868 0.0 175.089066 0.0 175.095657 0.0 175.097855 0.0 175.100052 0.0 175.111038 30135.501953 175.135315 3488.01709 175.150696 7203.352051 175.161697 0.0 175.163895 0.0 175.166092 0.0 176.102219 0.0 176.104431 0.0 176.106644 0.0 176.117737 2291.19751 176.126602 0.0 176.128815 0.0 176.131027 0.0 177.043625 0.0 177.045853 0.0 177.048096 0.0 177.057037 1587.087036 177.065979 0.0 177.068207 0.0 177.070435 0.0 177.077148 0.0 177.079376 0.0 177.081619 0.0 177.092789 3349.865479 177.101608 0.0 177.103851 0.0 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20264.96875 337.295074 0.0 337.300964 0.0 337.306854 0.0 351.158051 0.0 351.164307 0.0 351.170532 0.0 351.195526 1989.481201 351.214874 0.0 351.22113 0.0 351.227356 0.0 353.202454 0.0 353.20874 0.0 353.215027 0.0 353.246521 24077.572266 353.296234 0.0 353.302521 0.0 353.308807 0.0 354.211334 0.0 354.217651 0.0 354.223969 0.0 354.255585 7235.843262 354.287231 0.0 354.293549 0.0 354.299866 0.0 358.196747 0.0 358.203186 0.0 358.209595 0.0 358.24176 2640.362793 358.267487 0.0 358.273926 0.0 358.280365 0.0 363.19339 0.0 363.199951 0.0 363.206512 0.0 363.232788 2083.644531 363.259125 0.0 363.265686 0.0 363.272247 0.0 377.209717 0.0 377.216675 0.0 377.223633 0.0 377.251434 2215.898438 377.279327 0.0 377.286255 0.0 377.293213 0.0 395.089844 0.0 395.097321 0.0 395.104767 0.0 395.134552 1810.264038 395.164368 0.0 395.171814 0.0 395.17926 0.0 399.188629 0.0 399.196198 0.0 399.203766 0.0 399.234009 2004.772827 399.264282 0.0 399.271851 0.0 399.279419 0.0 401.200989 0.0 401.208618 0.0 401.216217 0.0 401.254333 5994.033203 401.277344 0.0 401.284973 0.0 401.292603 0.0 410.20755 0.0 410.215424 0.0 410.223297 0.0 410.231171 0.0 410.270599 73739.203125 410.3349 0.0 410.342804 0.0 410.350677 0.0 411.211487 0.0 411.219391 0.0 411.227295 0.0 411.235229 0.0 411.27478 25119.402344 411.329102 0.0 411.337006 0.0 411.34494 0.0 412.224762 0.0 412.232697 0.0 412.240631 0.0 412.280334 44251.042969 412.351166 0.0 412.359131 0.0 412.367065 0.0 419.21051 0.0 419.218628 0.0 419.226776 0.0 419.259338 5236.327637 419.308197 2870.195801 419.34079 0.0 419.348938 0.0 419.357086 0.0 421.195892 0.0 421.204102 0.0 421.21228 0.0 421.245087 1804.439331 421.270172 0.0 421.278351 0.0 421.28656 0.0 428.211456 0.0 428.219849 0.0 428.228241 0.0 428.236664 0.0 428.278687 120367.78125 428.362213 0.0 428.370636 0.0 428.379028 0.0 429.179108 0.0 429.187531 0.0 429.195984 0.0 429.229706 2416.586914 429.281647 48258.460938 429.350098 0.0 429.358551 0.0 429.367004 0.0 430.229095 0.0 430.237549 0.0 430.246033 0.0 430.254486 0.0 430.296814 20606.320312 430.362244 0.0 430.370728 0.0 430.379181 0.0 435.247406 0.0 435.256012 0.0 435.264648 0.0 435.299103 2181.842773 435.333557 0.0 435.342163 0.0 435.3508 0.0 437.209198 0.0 437.217865 0.0 437.226532 0.0 437.278564 8176.817871 437.32193 0.0 437.330597 0.0 437.339294 0.0 445.27063 0.0 445.279541 0.0 445.288452 0.0 445.324097 2964.827148 445.359161 0.0 445.368073 0.0 445.376984 0.0 446.216248 0.0 446.225189 0.0 446.234131 0.0 446.243073 0.0 446.287781 29791.966797 446.350983 0.0 446.359924 0.0 446.368866 0.0 446.377808 0.0 447.237823 0.0 447.246796 0.0 447.255768 0.0 447.300629 12000.662109 447.346405 16494.039062 447.408325 0.0 447.417297 0.0 447.4263 0.0 448.253326 0.0 448.262329 0.0 448.271332 0.0 448.307343 2698.324219 448.343353 0.0 448.352356 0.0 448.361389 0.0 463.219208 0.0 463.228668 0.0 463.238098 0.0 463.2854 4093.44043 463.338715 39414.621094 463.417969 0.0 463.427429 0.0 463.43689 0.0 464.24231 0.0 464.251801 0.0 464.261292 0.0 464.308716 31212.462891 464.394165 0.0 464.403656 0.0 464.413147 0.0 465.202087 0.0 465.211578 0.0 465.2211 0.0 465.230621 0.0 465.259186 7051.382812 465.318756 21228.660156 465.36972 0.0 465.379242 0.0 465.388763 0.0 480.248749 0.0 480.258728 0.0 480.268707 0.0 480.328613 15385.609375 480.412262 0.0 480.422241 0.0 480.43222 0.0 481.192261 0.0 481.202271 0.0 481.21228 0.0 481.272369 20237.404297 481.312439 0.0 481.342468 70427.5625 481.392578 150676.234375 481.442657 0.0 481.452698 0.0 481.462708 0.0 481.472717 0.0 482.215149 0.0 482.225189 0.0 482.235229 0.0 482.24527 0.0 482.285461 7541.157715 482.345734 52930.28125 482.407593 56316.933594 482.428467 0.0 482.438507 0.0 482.448578 0.0 482.458618 0.0 483.193268 0.0 483.203339 0.0 483.213409 0.0 483.273865 33786.367188 483.331696 38015.140625 483.402679 0.0 483.41275 0.0 483.422852 0.0 507.375458 0.0 507.386292 0.0 507.397125 0.0 507.440491 1692.709717 507.483856 0.0 507.49472 0.0 507.505554 0.0 515.149536 0.0 515.160645 0.0 515.171753 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579464 PEPMASS=482.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 88.9894; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005465593, 2-((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579464 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579464 SCANS=443 53.039089 4154.066406 53.055763 2019.103027 55.018215 3449.078369 55.05463 42286.992188 56.04977 14063.262695 57.033897 5027.295898 57.070274 4638.041504 58.065533 24762.832031 58.99519 2386.932617 59.049416 2525.672852 60.003139 2006.703003 60.081093 11893.051758 65.038811 2720.780273 67.054474 63099.777344 67.272606 2327.805176 69.070084 62306.726562 70.0289 3287.916504 70.065407 15927.050781 71.08577 2911.022461 71.829582 3165.28125 72.080811 5178.091797 74.060112 14857.994141 75.026436 737099.0625 79.054398 45777.371094 79.501244 2395.716309 81.07 103016.0625 81.074844 4264.07373 83.049095 2829.0625 83.085518 19501.822266 84.044533 31529.230469 84.081238 4485.651367 85.028427 39551.574219 85.064941 19648.644531 86.096519 304020.90625 91.05426 65894.507812 92.052963 73725.84375 93.070015 93492.109375 94.073227 3257.939697 95.049393 3662.927734 95.085632 109388.085938 96.080956 8641.75 97.065193 3578.344727 97.101242 13981.65625 98.060028 15591.676758 101.071266 3714.453613 103.054428 3989.407959 104.107109 36590.132812 105.063026 4123.030273 105.07003 116255.296875 107.049622 3834.316895 107.085648 102584.078125 108.011307 13993.341797 109.065063 3988.564941 109.101295 73462.859375 110.071579 2725.059326 110.096764 4552.652344 111.080757 9405.279297 113.096466 3072.820312 115.054207 26158.050781 117.05748 13264.030273 117.070007 36263.390625 118.065407 9080.865234 119.073128 38726.78125 119.085655 89957.71875 120.080894 72219.273438 121.064857 4462.803223 121.101295 57731.703125 122.06041 2117.301758 123.080605 15192.918945 123.116898 19532.107422 124.112457 14965.55957 125.000259 4568.399902 125.060013 2356.53833 125.096603 5420.168457 126.022049 181053.859375 126.091682 5416.847656 126.127686 32278.896484 128.017548 18331.425781 128.061951 3469.871582 129.069778 17565.541016 129.102158 2694.407471 130.065201 35431.855469 131.0858 51571.316406 132.080872 56822.332031 132.089706 4981.637207 133.064835 2752.152588 133.101456 81436.921875 135.080978 10722.626953 135.11702 62260.945312 136.07579 3346.740967 137.059784 2500.433838 137.096848 5629.842773 141.070602 8975.004883 141.139267 3331.509766 142.066132 2895.467773 142.077637 3912.539062 142.122086 3339.699463 143.049484 2464.393311 143.073456 18872.791016 143.085907 43649.304688 145.101364 75600.1875 146.105484 3824.501221 147.080673 3393.572998 147.116821 61101.539062 148.111557 3112.57666 149.095901 19573.279297 149.132812 25823.826172 151.112198 4912.891602 152.10762 11124.869141 155.086044 14412.263672 156.093964 2495.435791 157.101379 53867.636719 158.096573 163753.109375 159.080353 3545.391846 159.104187 4316.98291 159.117065 76610.101562 160.075775 32214.75 160.11145 18047.541016 161.096649 9016.249023 161.132706 59444.085938 163.112411 12984.393555 163.148819 4685.351562 165.070938 3466.453857 166.086746 14864.21582 166.122833 4825.587402 167.073212 3018.744629 169.101456 29497.582031 169.133331 31664.322266 171.117172 40646.03125 173.096054 2702.152588 173.132721 33727.269531 174.095078 31824.845703 175.112488 17921.300781 175.148712 30044.638672 176.107193 174188.609375 177.103271 3187.293701 177.127396 21062.769531 177.164093 3061.682129 180.102707 3523.552002 181.101959 9521.709961 182.096405 7527.415527 183.116959 34827.074219 184.074066 9049.384766 185.095978 2558.637695 185.133026 46363.722656 187.112808 10434.958008 187.148514 34520.5 188.143509 70788.484375 188.158386 2798.378418 189.127991 15514.630859 189.164307 10969.839844 189.328018 2118.925781 189.382858 2604.256836 191.143921 4026.861328 193.066254 2218.540283 194.109467 2857.449951 195.118347 9944.691406 196.125931 4640.693848 197.132858 19903.117188 199.148285 41114.441406 200.110458 3651.535156 200.474274 2400.447998 201.164444 31606.621094 203.11882 13006.811523 203.143677 11658.52832 203.179688 3410.797119 204.103027 3182.844971 208.064087 24105.236328 209.132553 66787.59375 210.061188 3243.283691 210.091492 57425.464844 210.110718 2845.905029 210.13739 3870.046875 211.148331 45252.910156 213.130295 2224.95752 213.164047 56681.320312 214.126205 3236.906006 215.143799 3353.832275 215.179749 33894.746094 217.158859 4222.844238 221.133163 3547.834717 223.148956 15520.025391 225.164368 32891.0625 227.143326 43453.785156 227.179153 35878.941406 228.103058 11983.298828 229.158905 29674.273438 229.196686 11593.837891 231.174255 4953.025391 237.164581 16495.666016 238.086853 34122.941406 239.179306 18052.222656 241.15979 10992.956055 241.195816 19632.220703 243.17482 21754.748047 243.211548 4582.157715 245.165741 58054.566406 245.189743 4887.661133 249.102936 2758.41626 249.163712 4746.762695 251.180969 8925.504883 253.196045 4952.029297 255.174759 7748.159668 255.211777 3017.725098 256.098206 13874.37793 257.190674 4998.511719 262.111145 2807.390137 263.179077 4627.796875 265.196899 3234.095459 273.159851 35008.191406 277.194855 5017.564453 279.170898 49269.402344 279.201996 2942.081299 279.213654 2679.059814 288.127899 2816.413574 289.191376 351797.65625 291.208984 3762.406494 293.228119 9544.112305 295.210541 5177.854004 295.243774 14356.15625 297.259399 2499.610107 300.128967 2514.643799 302.14325 2605.353271 309.259094 4758.137207 314.145142 2357.248047 317.186157 148789.5625 319.242157 59051.714844 321.256866 26313.089844 323.178192 10548.708008 328.159912 4663.892578 332.202515 2886.555908 334.2229 3384.866211 337.253021 122427.046875 339.268005 55620.675781 341.305359 5535.620605 351.170563 4196.965332 354.176605 10012.279297 355.263153 10260.40918 366.327942 2366.463623 380.296234 15141.373047 381.220978 2698.431641 382.207855 5669.873535 398.304474 3437.470215 416.314819 3500.760742 418.238983 2560.573975 428.29834 376962.125 429.300873 11244.670898 434.328522 4561.17334 438.239624 3830.822266 446.309113 141028.21875 464.279755 268873.46875 482.214233 4828.406738 482.277435 11825.702148 482.347137 62808.820312 END IONS BEGIN IONS TITLE=CCMSLIB00013579465 PEPMASS=480.28 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9851; buddy atomic difference: 5C, -3H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579465 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579465 SCANS=444 53.462456 1227.825806 57.033836 1064.551514 61.644203 1244.033081 63.792603 1134.926514 67.054581 4546.946289 69.070305 1358.939331 70.065575 4973.711426 72.081017 1537.331543 77.985237 1050.377808 79.054321 1513.54834 81.070053 6852.275879 83.0494 1410.975586 84.080894 4597.734375 85.065041 2647.834961 86.096542 6277.076172 90.054909 8002.132324 93.069817 4916.574219 95.085449 5800.556641 97.06488 1950.886475 97.101204 1933.318237 99.080399 2023.290161 101.802177 1070.077148 104.107147 20312.117188 105.070007 4401.474121 107.049339 2013.727661 107.085548 5748.395508 109.064674 5178.236328 109.101105 6647.00293 110.071182 1321.607666 111.079895 1533.92688 119.085533 7637.185059 121.101166 5691.233887 121.696716 1114.344971 123.080185 1502.460205 123.116425 1708.050659 125.096176 1589.093018 126.021957 63174.082031 130.064682 1538.84375 131.08548 2568.806641 133.100998 5650.618652 135.116852 2271.794922 137.059692 2154.79126 137.09552 1187.560303 140.068024 1187.797974 143.085434 1754.910278 145.028015 1629.482788 145.101562 7952.462402 147.116577 6890.532715 149.09613 2322.782715 151.112183 1290.422241 157.100433 2279.648193 159.116821 7660.966309 161.132751 4075.537842 163.111649 1850.151001 169.100769 1391.275024 171.117111 2139.87085 173.096024 1775.252686 173.11821 1727.115479 173.132629 2199.876953 175.076096 1331.40332 175.111694 1523.246704 175.147156 1688.128174 177.05423 5485.583008 177.127335 1362.330078 183.116379 2383.454834 184.073273 9228.892578 185.132065 2014.134766 191.106018 1942.317383 195.116653 1329.544922 197.131302 2211.929199 199.148026 2699.320312 201.163132 1613.728149 208.063644 2702.990723 209.132629 4100.131836 211.148926 1964.113037 213.163849 2383.519287 227.143326 5065.661133 227.180054 1902.63562 239.179489 1817.959229 241.195236 1907.349365 251.178635 5619.239746 253.191864 4527.812988 267.174011 1167.723999 269.191284 10048.277344 270.195465 1920.833008 271.205261 2117.426514 287.200287 14114.773438 288.2034 2657.44873 289.213348 1465.910889 295.206696 1309.12439 303.196259 1665.307129 305.209717 8637.012695 319.24118 7488.49707 337.25351 10725.072266 338.256866 2474.935303 355.263794 6273.018066 383.065491 2021.533569 425.268188 1462.318115 427.285187 1348.538818 462.265717 12524.463867 463.270721 6674.470215 479.299164 6146.339355 480.120972 1634.325928 480.279114 5222.205566 481.241211 1617.675659 481.309631 5701.285645 END IONS BEGIN IONS TITLE=CCMSLIB00013579466 PEPMASS=480.274 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9817; buddy atomic difference: 6C, -7H, 5N, -4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579466 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579466 SCANS=445 55.018593 1141.036865 55.055099 8167.169434 56.775883 1152.50647 57.033981 11984.585938 57.070637 3160.684082 59.049843 2579.395752 59.71804 1028.164795 60.081493 2143.298828 61.72258 1105.834961 67.055092 13693.325195 68.684937 1173.923706 69.034218 2070.569092 69.07019 13363.356445 71.049896 1770.832764 71.08638 9077.558594 72.081375 1478.237427 79.054466 12014.607422 81.069992 53752.488281 83.04998 5272.634766 83.085548 14885.729492 84.08139 1676.249512 85.064827 14870.770508 86.097298 13251.913086 87.044846 7278.810547 90.055138 12724.339844 91.055099 10810.963867 93.069763 26885.96875 95.049965 3107.651123 95.085449 44881.933594 96.089226 1627.280273 97.065735 6268.787598 97.101257 19174.253906 99.080421 16918.208984 104.106979 41458.929688 105.069832 26485.138672 105.44722 1334.196045 106.065979 2586.403809 107.050278 6299.258789 107.085518 44827.808594 108.012161 2456.920898 108.089424 2697.715332 109.065659 4894.649414 109.101128 37047.703125 110.105469 2357.601318 111.08165 5611.518066 111.117546 2106.941162 113.06086 1620.453125 115.076393 2394.961182 117.07093 7457.578613 117.091553 1598.846558 119.085602 28970.378906 120.082283 5834.953125 120.090332 2638.546387 121.066071 5801.569824 121.101265 34644.988281 122.10598 1440.495605 123.080673 12229.265625 123.118401 17755.707031 125.000946 3034.84375 125.096298 21167.027344 126.009254 7648.416016 126.022018 273552.8125 128.019089 7116.043457 129.070633 1912.363647 131.0858 21455.308594 133.101425 34099.878906 135.082199 6922.243652 135.117004 35609.570312 136.122452 1847.619873 137.061264 2101.853027 137.097168 4551.231934 137.134323 6014.742676 139.113953 5411.968262 141.070877 1589.480347 141.092636 1608.118896 141.128403 1607.540405 143.085709 13196.108398 145.101318 24609.054688 146.10582 1970.233398 147.046021 1933.615479 147.081589 3084.258545 147.116898 30701.255859 148.121582 1680.360596 149.085022 12182.023438 149.096146 216675.703125 149.132431 27316.054688 150.099319 12724.926758 150.137634 1671.130371 151.040344 2626.13501 151.076569 2969.206543 151.113953 7927.770508 151.150024 1858.822388 153.092529 2418.202393 155.073303 1426.718262 155.087433 6187.177246 157.101166 17728.380859 157.124237 5649.885254 158.106323 1997.36731 159.082428 1697.468872 159.11676 41166.515625 160.121033 2322.678955 160.960144 1449.326538 161.097931 5617.532227 161.132401 37249.359375 163.111832 17387.537109 163.148071 13919.759766 165.091019 16509.400391 165.128998 4029.267334 166.088135 5860.023438 167.109146 1948.227417 169.103668 7620.233887 171.116577 14973.338867 173.098419 3152.631348 173.134872 17683.376953 174.137115 2436.829346 175.114227 8983.366211 175.148117 21645.255859 177.127579 17092.248047 177.165756 2901.053467 181.103439 1514.591919 183.119919 12932.900391 184.058197 5004.092773 184.073395 84594.773438 184.122025 2988.788086 185.080261 5128.227051 185.098801 7159.578125 185.132919 22997.150391 186.138824 2728.859375 187.114075 5662.26123 187.148529 14605.90625 189.099838 1507.589966 189.113876 7331.219238 189.129898 18586.666016 189.163681 15092.293945 191.108643 2233.576904 191.145798 6590.734863 191.18103 2243.309326 193.124481 2458.652832 194.083435 1773.700562 195.119125 5537.62793 197.13327 11487.258789 199.151382 28528.824219 200.153656 2696.392822 201.129013 1842.043213 201.164032 36294.660156 202.17131 1497.394409 203.146011 8549.504883 203.181946 5567.29541 205.125412 2300.37207 205.161331 2081.47876 207.140411 1894.194458 208.063873 66883.25 209.070023 2220.679199 209.13269 46607.832031 210.139175 6889.508301 211.148438 25963.6875 213.130814 1587.54187 213.163727 37992.136719 214.17038 6200.875488 215.146866 6539.995605 215.179901 28596.705078 217.161499 8392.93457 217.195816 1669.314697 222.08197 2470.352295 223.149277 10648.398438 225.164017 14322.169922 226.169739 1743.619263 227.108841 1915.61377 227.143204 37883.917969 227.182785 24713.003906 228.150253 7556.389648 228.184875 3586.533691 229.15921 16506.033203 229.196289 2596.249512 231.17807 7130.592773 234.082932 2561.841797 236.09845 2273.668457 237.16684 6037.96875 239.183075 8207.735352 241.16153 8484.130859 241.194565 18526.882812 242.165939 1739.621094 242.200729 2796.980469 243.177551 10638.671875 243.213089 2332.45166 245.192001 3085.774902 248.098297 3202.30542 251.183411 6788.42627 253.166489 2015.570435 253.197662 7881.140625 255.104019 1982.419922 255.177048 2144.873291 255.213852 5389.101562 257.193207 6331.515137 259.172211 3015.591553 260.098145 1912.515137 262.112366 4247.519531 263.181274 2400.576904 265.198425 1973.000854 269.190247 9952.762695 274.114838 5375.140137 275.239746 2913.55957 277.220306 2921.076904 283.212128 2271.86792 287.204132 2452.749268 288.128632 4888.796387 293.22995 2713.289551 295.209167 5887.691406 295.246246 9512.214844 300.130432 4549.157715 301.218994 2421.228027 302.145081 5806.615234 309.228058 1805.239014 309.261505 7374.42627 319.192657 1423.406494 319.202271 1881.850586 319.241425 44497.335938 320.246033 11904.634766 321.256805 18398.21875 328.161743 1838.115479 330.318787 1628.716553 337.251831 86691.203125 338.255096 27090.697266 339.268524 24650.824219 342.176636 2105.116455 352.163849 2601.30542 354.178986 5916.064941 355.271729 7910.696777 356.272125 2855.856201 381.320862 2319.612305 382.211304 2478.934326 399.448212 1435.24646 427.360138 10956.841797 434.27652 1921.432617 446.413025 1653.058472 447.345276 18619.164062 448.357758 2518.380127 462.266968 83502.859375 463.270844 31094.693359 464.282135 71941.429688 480.288452 13377.956055 481.292664 6904.636719 END IONS BEGIN IONS TITLE=CCMSLIB00013579467 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0206; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579467 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579467 SCANS=446 53.9263 1110.723389 56.577583 1020.797241 64.97789 1498.563965 71.670975 1090.389526 76.039642 11898.782227 78.764687 1073.271606 95.085732 1492.144775 104.593269 1128.26709 114.535179 1133.224243 133.100922 1656.099365 158.081451 1351.909302 158.367554 1330.817627 159.117371 4659.678223 161.408798 1430.355347 175.112534 1500.388428 199.147827 2101.413086 209.132523 2655.544678 210.135544 1752.321655 227.144257 2489.243896 228.147705 2266.269531 236.152725 2597.48291 254.162491 2089.012207 262.921478 1585.828247 318.230225 6883.419922 319.238434 1613.410034 327.77298 1429.763672 336.239746 17681.603516 337.248169 7045.305176 346.812317 1350.158936 354.249054 2355.45752 363.925903 1354.144165 411.273376 5380.615723 412.283783 2519.794922 429.280884 2952.31543 430.289764 1510.791748 447.293976 2488.527344 END IONS BEGIN IONS TITLE=CCMSLIB00013579468 PEPMASS=466.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0276; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: -1C, 7H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579468 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579468 SCANS=447 55.018494 2383.733398 55.054756 12240.727539 56.058144 1404.085205 57.034077 6242.467285 57.695915 995.032898 59.049629 2596.844971 67.054558 14049.821289 69.033844 21994.099609 69.070198 6614.603516 70.406929 1064.133911 71.049576 7257.388672 73.028664 5630.383789 73.065163 1308.32605 76.039597 43756.625 79.054581 14953.574219 79.990517 1245.460938 80.054558 2140.484375 81.033424 1486.203735 81.065369 1438.562378 81.070091 44117.566406 82.073036 1697.33667 83.0494 6581.791016 83.085739 18170.441406 84.089203 1963.277222 85.028564 3003.127441 85.03978 6183.320312 85.064964 13034.74707 87.044151 6211.813965 89.059692 17606.134766 91.054161 7093.645508 93.069923 21455.128906 95.049179 7178.724121 95.079895 2056.797852 95.085495 34232.414062 96.088699 1364.418335 97.064919 6765.891113 97.101204 47003.398438 98.104698 3312.466797 99.044067 8847.948242 99.080452 8052.115723 101.059395 1985.176514 102.067078 2042.744629 104.363815 1201.923218 105.06987 22066.845703 107.04895 1861.889282 107.085556 30036.091797 108.088768 2732.714355 109.065315 10433.405273 109.101204 17463.757812 111.080559 6153.864746 112.075615 2649.83374 113.060005 2296.927979 113.980499 1196.204224 114.054817 1303.209839 114.066284 8673.883789 117.054764 5370.108887 117.069733 2169.435303 119.085655 15687.519531 121.064682 6458.662598 121.101097 17136.498047 122.104515 1607.192749 123.042252 2079.602783 123.080444 50742.34375 123.116837 3164.868164 124.083511 3247.947021 125.059792 5849.586426 125.09613 83838.273438 126.021767 12287.12207 126.099266 9139.779297 127.075485 12057.984375 127.111481 2185.095215 129.054443 7992.312012 129.069565 1787.30835 131.085617 16431.277344 132.08905 1835.022705 133.065002 3213.000488 133.085739 10357.075195 133.101318 15024.274414 134.105118 2072.992676 135.080399 11098.875977 135.116745 16612.599609 137.059967 5441.405762 137.096069 5758.010742 139.049744 1661.469604 139.075439 8755.943359 139.111938 5832.830078 140.078781 2369.310791 141.070465 2153.615234 141.090607 11021.5 143.085388 6656.603027 143.106766 11171.978516 145.089874 1632.092163 145.100967 15462.583984 147.080048 2674.171631 147.116837 13211.677734 149.060379 2271.4646 149.096313 14591.859375 149.132507 4977.739746 150.099823 2077.145996 151.07547 61437.496094 151.111404 6643.134277 152.079117 5426.241699 153.091263 12243.560547 155.071701 1399.144653 155.085358 2202.558105 155.107376 2126.366943 157.087418 2210.730713 157.101135 9796.454102 158.081314 17925.492188 159.080688 2072.401123 159.10466 2191.763184 159.116989 19970.953125 160.120895 2126.952393 161.096146 3050.684082 161.13269 16574.193359 163.074661 1791.795166 163.086685 8471.282227 163.111816 6587.472168 163.148193 2684.642578 165.091019 9784.646484 165.127441 2068.052734 166.097229 1489.553345 167.069519 7307.397949 167.106888 5816.447754 168.073837 2306.713379 169.087097 14196.704102 169.100586 2603.422852 171.101532 24464.941406 171.116821 9001.850586 172.105667 2139.631348 173.096466 5736.724121 173.118805 2622.800049 173.132523 8807.727539 175.098053 1497.198853 175.11174 7371.156738 175.148148 7050.270508 177.090836 2939.338867 177.113113 2201.835449 177.127197 5237.967773 181.085175 1322.149902 181.122162 1745.00708 183.101257 5905.224609 183.117386 6324.089355 185.11792 1676.181885 185.132523 8245.793945 186.135056 1920.849365 187.096222 12579.892578 187.111908 3762.869141 187.148544 5429.493164 189.112335 77722.476562 189.127197 4109.23584 189.163666 2111.303467 190.115524 8133.502441 191.142212 2108.405762 192.138931 1578.095093 193.121155 1882.406006 195.101227 2770.306396 197.132248 6029.239258 198.149933 1411.304565 199.147934 17237.572266 201.127167 1625.972778 201.163788 7570.067871 201.466553 1257.202515 202.166733 3080.827393 203.144165 1768.713135 204.138367 3025.563965 207.099625 2175.366211 207.117142 1569.353638 209.115814 2223.277588 209.132965 22457.640625 210.135712 2873.182129 211.09227 2397.911865 211.148758 12047.918945 212.152237 2496.13623 213.111893 2521.580811 213.163651 15745.291992 214.166885 1634.682495 215.143921 1883.592773 215.179077 4965.057129 216.103561 1931.211792 217.107208 1457.842285 217.142563 2762.733887 221.134323 1928.819214 221.154022 1398.973999 223.148743 5222.414551 224.128006 2297.730469 224.150208 1594.838379 225.112244 18120.898438 225.163986 6247.782715 226.115738 1617.569946 226.166565 2120.599121 227.126724 82089.179688 227.179092 8974.321289 228.129364 12510.401367 228.184402 1882.674561 229.132217 1506.436157 229.158585 5722.322754 231.122284 2163.425293 231.173752 2120.64917 235.147827 1780.281738 237.164322 5414.738281 239.179108 2572.606934 241.108322 1309.531006 241.159286 2939.429443 241.19545 2871.816895 243.122574 17768.59375 243.175171 2931.967773 244.12645 1478.437866 245.138153 119409.3125 246.141541 26175.005859 247.144623 1618.69165 251.088974 1844.925537 251.125244 5187.839844 251.180237 2919.533691 253.194229 2565.546387 255.174667 3180.848389 255.211487 2570.281738 256.175781 1582.755615 260.124573 1639.048706 261.132507 18932.25 263.180389 1643.963257 265.140686 2483.369629 265.193878 1428.636108 269.190491 4862.521484 271.205048 1732.987427 281.191132 1720.990234 281.223938 1577.797607 285.121918 9862.722656 286.12616 2300.554199 287.148468 75248.664062 288.151978 13969.599609 293.22348 1625.815552 295.203674 4655.962402 295.240509 2060.037842 297.123322 2214.59375 304.117981 13333.891602 305.156464 2040.885986 309.257111 3215.406982 319.13092 1946.18689 319.241974 32652.441406 320.246277 6361.096191 335.236115 2054.83252 336.240112 6006.603027 337.251831 48447.796875 338.256256 12408.424805 340.269135 1863.056152 343.130554 2298.428223 350.24115 1593.328979 351.178772 7402.893066 351.225098 1608.614868 353.246765 1984.139648 355.261688 7732.873535 356.266418 2773.295166 389.152496 5830.663574 391.155853 2138.779297 395.293915 2113.780029 406.175385 10494.337891 407.185608 1912.397217 409.217957 2402.486816 411.277191 2996.047852 412.284454 69183.835938 413.217346 57056.285156 413.287262 25659.890625 414.22113 17393.146484 430.297852 13483.633789 431.228546 42034.710938 431.292328 5895.353027 432.231567 11127.834961 447.346741 8921.831055 448.308441 1923.475586 449.254028 2527.436768 451.175323 1559.995972 465.1922 4742.652344 465.238617 2809.890625 465.286621 14222.075195 466.194946 51219.265625 466.293457 9073.101562 467.20697 16041.842773 467.265564 27365.271484 467.315613 3299.880615 END IONS BEGIN IONS TITLE=CCMSLIB00013579469 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0223; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579469 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579469 SCANS=448 50.329609 966.329529 54.075802 914.012329 55.054672 2155.655029 59.049591 1127.093872 59.204357 1044.444946 67.054565 1563.060791 70.071976 1059.746094 71.049454 2119.046875 76.03949 1888.2323 81.033684 2047.450439 81.070045 5070.603027 83.049316 1587.896362 83.085632 1609.759155 84.555344 1108.176636 85.064827 2081.817139 89.059837 2174.59668 91.589806 1272.197388 93.069992 4505.717773 95.049278 2050.533936 95.085602 4416.333984 97.065063 1576.473755 97.101288 1376.01123 99.044189 4828.773926 99.080544 1441.928101 105.070023 2024.420776 106.914841 1154.643433 107.049332 1826.705444 107.08577 4393.990723 108.080757 1111.873657 109.064964 4055.529541 109.101387 3401.358154 109.897026 979.619446 111.080688 2275.522705 114.632965 1238.656738 116.071129 1791.621582 117.070206 1180.930542 119.085869 3290.330566 121.10144 3978.446777 123.080826 1843.985474 123.117126 1493.914795 125.096558 2278.29541 126.091713 1842.499634 127.075691 2163.810791 130.065445 1862.256592 133.101501 5596.811523 135.080795 1550.777954 135.117142 1599.878418 136.546463 1519.18811 137.096344 1379.66626 139.076019 1233.25708 143.085678 3207.678467 143.107681 1605.868286 145.101578 2529.582031 146.874756 1136.582031 147.117401 1099.626831 149.132584 1668.468994 151.075775 1425.99292 155.106766 1427.05603 157.101242 1634.165039 158.618179 1362.713745 160.075806 2435.983154 161.09642 1191.864746 161.132263 1414.992432 163.111465 1703.058838 165.091339 1797.592773 167.070312 1763.515869 168.102264 2750.997314 169.10141 4479.075684 170.104721 1401.317749 171.116913 2690.663818 174.055466 1404.323608 174.091782 1322.02417 175.148239 1338.983398 176.369263 1120.798096 177.331436 1420.044678 180.102234 2124.793701 183.102585 1376.775146 183.117722 1671.15625 185.132721 1689.252441 187.112579 1279.596924 187.572449 1104.532471 189.127655 1401.37793 192.102264 1394.543945 193.901459 1093.040771 195.117416 1837.933838 197.133286 1521.938843 199.148956 2203.334717 209.132721 5416.265625 217.122086 1193.588623 223.14798 1971.237183 227.143097 2054.710205 231.138733 1419.250122 241.158493 1870.483154 251.179367 22779.783203 252.183365 3990.969971 259.143921 1733.457031 269.190094 17702.3125 270.193176 3657.815918 287.200439 14513.864258 288.20401 1892.914551 293.187286 1783.130005 295.205902 1523.867676 313.215179 1976.738281 319.242432 2399.425049 331.241486 1359.223511 335.200439 1988.837158 337.252777 3868.272217 349.252808 5533.593262 350.255463 1319.547974 359.237854 1409.201538 367.262909 5731.902344 368.267853 2151.999268 377.246918 6493.876953 378.251099 2352.702148 395.257782 7118.130371 396.261597 3318.11499 403.005188 1316.160278 410.154724 1351.156616 412.284912 4298.060547 413.268768 3665.073242 467.226715 1892.035156 467.263428 2437.474121 468.264526 1443.255249 END IONS BEGIN IONS TITLE=CCMSLIB00013579470 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579470 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579470 SCANS=449 55.714092 1177.352417 56.099411 1040.283325 59.30368 1076.515625 59.989632 1148.656494 76.03994 3078.935059 123.315178 1340.12793 138.093948 1282.768066 157.101181 1455.463379 158.080856 2100.159668 165.260651 1357.818604 179.782623 1224.946777 199.149521 1779.79541 204.254135 1356.890137 209.132812 3158.849854 271.105194 1450.082764 285.12326 2399.414551 292.73819 1463.361328 297.122986 2661.674316 302.248138 11011.879883 319.243225 3103.296631 320.259003 3044.691406 337.254425 7615.736328 355.261932 2274.918457 406.174072 3755.00708 412.285797 12097.584961 466.202057 10015.598633 466.316071 21114.408203 END IONS BEGIN IONS TITLE=CCMSLIB00013579471 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579471 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579471 SCANS=450 50.37957 823.924133 51.889904 861.308716 52.288151 789.246338 53.978367 945.430786 55.018585 1052.210815 55.055058 2248.807617 56.260605 941.476135 60.045185 6479.558594 60.081417 869.517639 61.040478 5094.823242 66.05368 1034.315308 67.054939 2218.070557 69.070564 4290.736816 70.065971 5633.166504 72.078133 1320.480591 72.081055 8519.759766 76.039536 15317.287109 76.07608 1668.088989 79.054741 1766.441528 81.070168 14223.616211 83.05011 1059.563354 83.086449 2020.357178 84.081627 2532.17627 84.657501 1074.25415 85.065742 7071.696777 86.096436 11289.469727 91.054749 2645.476562 93.065384 1246.573364 93.07077 7464.691406 95.050346 1580.815186 95.085495 10595.509766 97.065498 2769.173828 99.080544 13260.625 101.060524 1674.821655 105.07106 4956.570801 107.085747 8491.458008 109.066254 2416.755371 109.101418 9235.696289 110.071716 1541.378906 111.081131 2034.969116 113.097404 1511.11084 115.076309 1542.657837 116.071739 2298.283936 118.086365 10611.016602 119.087029 7244.59668 120.08226 2751.431396 121.041138 2175.751709 121.101509 9392.994141 123.081772 2616.377197 123.117958 2722.353271 124.076828 2142.511719 125.097618 2478.169678 126.023369 6481.470703 126.092636 1388.704834 129.070938 1859.476318 129.103577 1116.641968 131.087341 4927.022949 133.101349 8809.322266 135.082108 4817.166992 135.117477 8160.400879 136.077438 2136.475098 138.093033 1337.86792 139.050446 16022.985352 139.113602 1171.719116 143.08667 2493.542969 145.101227 8565.186523 146.062363 1207.470337 147.116928 8654.541992 149.097748 2196.382812 149.134155 4573.557617 151.113708 1554.377441 152.07254 6726.277344 155.087219 2729.394043 156.06694 1879.56897 157.101593 8297.019531 158.083328 5862.879395 159.116821 13306.257812 160.077377 2391.325439 160.122391 1372.756348 161.097641 1503.625488 161.134537 7206.98877 163.113022 2068.509521 164.073166 4708.018066 165.093185 1447.459106 166.087448 3619.666504 167.107773 1665.877075 169.102631 2704.253174 171.119324 6033.733887 173.134766 7216.016602 175.113815 1400.424072 175.15007 3870.58374 177.129761 2721.84082 180.103195 3920.484619 183.119095 1880.641235 185.13295 9153.09375 187.113739 1738.325684 187.150665 6616.425293 189.129578 2471.226318 194.117523 1691.512451 195.119797 2067.964111 197.135605 7231.450684 199.115875 1489.000488 199.149368 8422.132812 201.129593 1879.966919 201.166565 2245.385986 209.117493 1219.50769 209.132843 10009.22168 210.139038 1900.723389 211.115967 1325.359009 211.148514 17543.375 213.164047 9022.054688 215.145401 1674.296265 223.15126 4761.757812 225.166977 5630.355957 227.146271 5271.037598 227.183472 5971.265137 229.161057 4479.80957 233.602188 1595.835693 239.180664 2090.794678 241.160599 2601.324463 242.164459 1305.726929 243.140472 1411.79834 243.178162 1597.613281 247.55722 1174.389893 249.165787 1653.12146 251.182098 2853.547607 252.190033 1788.371338 253.161621 2403.524414 253.198822 9936.370117 254.200882 1882.383423 267.175018 9005.251953 267.212708 1260.987793 269.192932 5970.367676 270.201416 7389.825684 271.174683 5440.265137 271.208801 12119.886719 272.131989 7297.539551 272.213409 2351.719482 285.189148 2248.909424 287.204468 1693.47937 297.12381 9219.484375 297.222534 2049.068848 298.129272 1535.773682 299.138275 13966.913086 300.144928 1740.021484 317.229279 2098.446289 319.211945 2458.075439 319.247742 10087.988281 320.248413 1790.002686 331.193848 2733.446289 335.236389 11769.570312 336.245331 5400.871582 337.251709 14075.466797 338.261139 6194.999023 343.169861 2014.628174 345.14505 37099.0625 353.247528 20289.691406 354.259277 6818.674316 355.269318 4885.86084 371.258698 20759.787109 372.269867 6139.898926 395.20343 4855.810059 395.301544 2305.960449 412.284882 14729.0 413.29837 5101.26416 430.303589 10253.248047 431.314789 5280.341797 447.350952 3574.635986 448.356995 1545.578857 465.31427 5343.01416 466.244843 14359.764648 466.305573 2811.348145 467.276581 16722.962891 468.312561 1780.304199 END IONS BEGIN IONS TITLE=CCMSLIB00013579472 PEPMASS=466.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0276; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 3C, -1H, 5N, -3O; spectral library match to CCMSLIB00003139929, Spectral Match to Glycocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579472 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579472 SCANS=451 76.040947 105.0 147.115692 80.0 158.079208 210.0 185.132431 87.0 199.149673 107.0 209.134888 152.0 213.167175 227.0 227.14769 100.0 241.194641 134.0 319.242737 248.0 337.251892 756.0 338.259857 110.0 412.282379 595.0 413.289185 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579473 PEPMASS=466.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0222; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579473 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579473 SCANS=452 50.398338 1345.456543 55.054741 14663.374023 57.034081 2372.046875 57.070408 25875.259766 60.109043 1354.854736 67.054626 9965.220703 69.070236 23956.396484 71.049507 2558.003906 71.085838 20438.966797 73.065308 1688.42981 76.039619 129658.046875 79.054474 10321.283203 81.070076 46022.507812 83.0494 3367.427734 83.085747 27243.03125 85.028595 12618.918945 85.064857 25136.583984 85.101433 20277.263672 85.176285 1685.727051 87.628029 1788.078735 91.054398 7097.214355 93.069862 22749.595703 95.085617 63091.046875 96.088974 1854.587402 97.064911 17492.398438 97.101326 24900.912109 98.104507 1917.692749 99.080559 3701.112061 99.117157 2038.278442 101.096481 1577.054077 105.07016 20658.185547 107.085594 42783.769531 109.065079 2587.267822 109.101288 44453.328125 110.104233 1605.153931 111.080566 25473.228516 111.116631 12286.925781 112.075851 3431.362549 113.023293 2755.273926 113.095833 2394.767578 114.055077 4105.107422 114.066483 3060.979492 115.075256 19017.111328 115.111954 3370.943359 117.069901 8104.519531 119.010208 1877.24646 119.085419 28438.5 121.065224 9674.466797 121.101158 43987.109375 123.080688 9700.300781 123.11673 23220.894531 124.121132 1811.702393 125.096214 25861.541016 127.111763 2266.027832 129.090683 23681.404297 131.033936 3478.379395 131.085663 19244.945312 133.101273 30598.308594 135.080597 6840.54248 135.117035 53019.917969 136.120834 2158.471924 137.096054 9296.181641 137.132599 8329.789062 138.055008 2155.825195 139.111618 24769.488281 140.069885 2127.766113 141.018082 16355.317383 141.091507 1708.914917 143.085663 10378.387695 143.10675 19170.462891 143.143982 1878.791138 145.101288 34097.820312 147.080536 6761.796875 147.116882 37672.335938 148.075485 2492.821777 148.119949 2302.002686 149.096283 7664.477051 149.132568 21983.490234 151.111847 9595.890625 151.1483 2061.456543 152.070663 2496.175293 152.107513 3317.266113 153.127655 19081.414062 155.085754 3413.276367 156.065506 6954.286621 157.101486 25415.955078 157.122467 22491.740234 158.081451 80544.328125 159.029129 3307.224609 159.085281 1766.738037 159.117157 54826.15625 161.096146 10857.226562 161.13269 31932.851562 163.111481 6654.131348 163.148468 10284.532227 165.127579 2785.824219 167.143127 3665.348145 167.179413 3793.30957 168.102234 2057.664307 169.1017 15745.181641 171.116898 22854.009766 171.137741 17140.40625 172.097 2357.466309 173.096497 3973.967285 173.132843 17640.261719 175.111938 10230.204102 175.148178 15016.498047 177.127426 10926.320312 177.163803 3263.351807 180.101883 17334.876953 181.101166 2730.554199 183.117004 17689.677734 184.096878 4101.188965 185.096283 11324.732422 185.132217 22937.089844 185.1539 2652.097656 187.111816 9516.5625 187.148605 16262.623047 189.127319 12530.682617 189.163895 10675.388672 190.166504 1989.774658 191.142868 8143.096191 191.179611 107773.757812 192.182831 6555.472168 195.11763 3992.64917 197.132523 17465.380859 198.112549 7175.790039 199.02066 2557.87915 199.111191 3860.384033 199.1483 52199.34375 200.152481 6737.059082 201.127228 1855.598999 201.163422 19055.189453 203.143494 10588.22168 203.179489 3217.981934 205.158646 2381.200195 207.174911 3244.089844 209.133087 93461.632812 209.190125 153929.96875 210.118607 2271.239502 210.137878 3698.348633 210.193573 8189.213379 211.087753 2221.017334 211.126968 3043.787109 211.148148 41267.691406 212.094528 11181.408203 212.127655 9079.569336 212.15033 2890.091553 213.128433 3596.474121 213.16394 59879.777344 214.167969 3225.090088 215.1436 7931.165039 215.179733 9258.757812 217.032455 9459.007812 217.15889 7309.162109 219.174057 9144.78418 223.148514 19653.310547 224.12738 3117.592529 225.102646 17813.910156 225.1642 36014.40625 226.109772 2052.743408 227.120575 4374.233398 227.143478 72887.070312 227.179672 33929.421875 227.200546 242513.671875 228.147156 2795.662109 228.183594 3385.54248 228.204178 17961.824219 229.158676 20797.117188 231.174438 11175.757812 236.172974 1976.268311 237.163727 12458.107422 237.185394 20350.533203 238.110046 2784.142822 238.144073 2131.512207 238.190598 1850.677002 239.116974 2584.263184 239.179764 9564.835938 241.134445 4425.583496 241.158676 23357.5 241.194794 20851.589844 243.173828 18516.546875 245.189987 8008.411133 249.164185 7898.915039 251.179413 3993.317383 252.158508 2870.879395 253.133148 6743.799316 253.15831 2269.014893 253.195038 7655.91748 255.173615 33571.128906 255.196228 35072.523438 256.120026 1708.852173 256.200684 2315.460938 257.188812 2209.764648 263.179657 12394.9375 265.19397 2785.236816 266.174408 2224.581787 267.112366 3934.558105 267.17572 2409.199951 269.190552 2468.241943 270.100067 5874.537109 271.107361 24636.103516 272.113525 3007.342529 273.109924 3394.362549 273.20697 106328.4375 274.208282 7218.970215 277.195312 7602.903809 279.212555 1807.863892 281.18927 2900.042969 281.223755 2278.889404 283.108307 2223.964111 283.144714 2108.84082 284.11499 6191.763184 285.123322 43533.03125 286.129608 11405.803711 289.177032 3660.058838 291.119995 278679.625 293.225891 15916.098633 295.205414 11544.308594 295.242188 16865.458984 297.122864 38433.246094 299.13916 6660.063477 304.190704 8289.472656 306.132812 2097.787354 306.204712 1935.184814 309.257202 9793.608398 313.118805 2851.64502 316.190216 12150.692383 318.20578 8380.422852 319.24176 117486.84375 320.245026 11989.641602 331.128754 10474.665039 332.138 4110.900879 333.146606 2269.437988 337.252563 199717.640625 338.256409 18592.441406 343.129669 31377.242188 345.150055 7929.191406 346.157654 7166.90918 347.166901 3015.787109 348.173309 2343.276611 355.264465 12869.710938 360.170013 2022.400513 363.16629 2582.143799 370.235199 2075.201904 374.144745 2149.51123 388.16748 15585.352539 389.153351 7229.467773 390.147064 2529.775635 391.152069 2986.521484 393.16629 3462.23877 394.273743 6719.51709 406.12207 3690.578369 406.176605 92450.71875 407.182312 15077.395508 412.285034 278010.03125 413.287689 26914.09375 420.191711 3304.28125 430.295746 106641.171875 431.299774 10076.582031 447.348083 20400.587891 448.187714 10869.504883 448.3479 6975.833984 451.177856 2086.872314 465.186462 3886.802002 466.197296 223115.71875 467.203461 33632.734375 END IONS BEGIN IONS TITLE=CCMSLIB00013579474 PEPMASS=466.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579474 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579474 SCANS=453 71.889305 1227.102417 76.039551 3866.447998 76.377434 1244.765137 78.852776 1318.992065 81.070213 2401.234863 93.070305 1845.545898 95.085632 1758.01123 126.022011 4132.870117 145.100937 1873.22522 157.101151 1505.7229 158.081482 2700.800537 159.11644 1687.481445 192.236343 1719.136597 193.410019 1577.849243 194.93605 1854.128662 199.14827 1281.561523 209.132889 3756.962158 209.476257 1309.808472 227.528595 1511.829468 245.094284 1471.379883 262.924286 2662.517334 319.242279 4120.88916 337.253723 8392.628906 412.285217 15361.564453 466.301453 2701.14917 END IONS BEGIN IONS TITLE=CCMSLIB00013579475 PEPMASS=466.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579475 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579475 SCANS=454 72.722702 1177.32312 72.976456 1319.9823 75.405457 1292.508057 76.039856 3264.608643 81.07019 2356.959229 91.331642 1292.943848 95.085693 2416.426514 107.086098 1990.748047 120.235008 1386.646484 121.10054 1656.798706 126.021881 3227.647949 135.116776 1470.862061 149.133316 2059.704102 159.116577 1667.654907 199.147964 1403.709839 209.13269 2523.200928 213.163651 2345.059082 258.582001 1479.864868 319.242523 2555.407227 337.254333 5300.938477 341.283661 1482.072021 412.284546 10647.203125 466.299133 5159.61084 END IONS BEGIN IONS TITLE=CCMSLIB00013579476 PEPMASS=466.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.0258; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: -1C, 7H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579476 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579476 SCANS=455 76.039986 151190.875 79.054802 13797.035156 81.033958 6107.487793 81.070557 43929.492188 83.086075 11238.791992 84.081192 6767.097656 85.065414 37077.175781 85.101715 4982.296387 86.096809 12364.375 91.054886 11865.051758 91.919388 4684.40625 93.070366 27643.478516 95.086151 68678.007812 97.101585 9185.654297 98.060707 5717.714844 99.080421 6151.237305 105.070404 33368.285156 107.085968 50739.605469 109.028557 7126.628906 109.101562 38962.992188 111.08033 5729.208008 111.116982 3833.819092 112.076553 8204.043945 112.11248 14734.261719 114.05513 8716.410156 114.091713 13213.019531 117.070312 9415.577148 119.085861 39983.644531 121.101456 36353.988281 121.708717 3675.49292 123.080643 17161.552734 123.116989 14983.397461 125.095978 7804.267578 127.039436 7899.47998 129.138992 15198.410156 130.143021 3461.761963 131.085602 35801.363281 133.101486 41515.492188 135.080872 6509.712402 135.117188 34793.132812 136.075974 4254.981934 137.023499 1063233.125 137.096283 14560.854492 138.026871 222598.953125 139.028519 25750.451172 139.110916 4390.750488 143.085587 31483.894531 145.101242 47473.378906 146.165527 34135.191406 147.116882 47427.722656 147.168594 6920.898438 149.096283 12602.038086 149.132828 10245.655273 151.111313 7935.871582 152.107117 9112.09375 155.0858 14437.669922 156.065613 14100.357422 157.101212 56411.925781 158.081345 162778.328125 159.116837 86093.890625 161.096588 5413.241699 161.132355 38572.625 163.11142 13523.572266 163.14798 4645.098145 164.472336 4201.601562 165.128922 5146.280762 166.050659 7368.739258 166.122665 4749.119629 169.101227 28709.046875 171.117157 45635.285156 171.149918 7879.858398 172.096863 9625.529297 173.132172 29382.681641 175.111542 18672.767578 175.147995 17878.5 177.12767 7189.280762 178.123093 5061.942383 181.10051 9233.189453 182.081558 4901.087891 183.116959 40783.230469 184.097229 12265.820312 185.096191 11392.269531 185.132538 51678.609375 186.111771 4473.293457 187.111679 14713.024414 187.147797 25162.759766 188.176559 9659.257812 189.127319 13374.240234 189.163818 13882.806641 191.143326 5061.111328 193.098465 6685.209961 194.081375 1042445.4375 195.084793 334479.84375 195.11647 12622.490234 196.086716 47261.242188 197.132858 36982.90625 198.111923 26756.591797 199.148254 119390.320312 201.164368 36872.929688 203.143188 15887.537109 207.116531 6648.575195 209.13266 287906.125 210.077484 5105.632324 210.111923 14408.611328 211.1073 17756.125 211.148132 74369.804688 212.110077 6271.36084 212.128586 10553.40625 213.131393 6165.142578 213.163971 148901.984375 215.143433 12319.362305 215.179306 25926.347656 217.158371 7163.51123 221.132797 4560.438477 223.148209 52176.308594 224.127792 12268.717773 225.163696 60216.992188 227.143356 189051.640625 227.178665 98325.882812 227.682724 4442.833008 229.158554 39880.03125 231.174042 10483.862305 235.147095 13115.958008 237.164185 38088.289062 238.144287 5718.738281 239.179626 32798.0 241.15834 33076.890625 241.195206 66026.953125 243.174377 33720.917969 245.187805 6210.710938 249.163895 17290.765625 251.179626 12979.799805 252.159149 9335.650391 253.157166 5848.590332 253.196533 20502.042969 254.204483 4528.401367 255.174057 28256.621094 257.113098 7491.834473 263.179749 25960.425781 265.153961 42781.941406 265.195892 11012.176758 266.155273 18480.513672 268.263641 169494.328125 269.266937 104895.875 270.269775 14110.0 277.194519 20530.769531 277.338745 3947.214111 278.176025 7144.20752 279.166595 4440.245117 279.210907 13854.876953 281.190063 7703.434082 281.224915 7444.824707 282.181213 120796.296875 283.183746 59081.300781 284.16098 7889.822754 284.187744 9982.429688 285.144623 34563.292969 286.147766 14999.133789 290.174835 5090.738281 291.21106 9030.989258 292.176483 12946.926758 292.677582 21530.023438 293.226501 36672.164062 295.205536 34575.25 295.242065 53415.605469 302.171783 61813.707031 303.174591 26145.142578 304.188812 14475.545898 307.164856 5690.382324 309.222229 9006.636719 309.257874 32670.384766 312.742371 5888.615723 316.190186 9793.416992 318.205566 15301.414062 319.242065 398803.96875 320.754059 8227.844727 321.221954 4467.5625 321.25592 14547.898438 321.75647 7373.740234 324.192139 24665.304688 325.194946 11612.538086 337.252686 717342.6875 339.335999 18411.353516 340.340179 14783.90332 351.676971 9537.101562 352.180267 6843.757812 353.189606 14321.936523 355.263672 14421.975586 356.36377 19171.041016 357.366394 11914.422852 358.238556 10658.18457 360.143524 3037.283447 360.184113 91770.117188 360.685974 282227.46875 361.187012 118785.195312 361.687714 20480.945312 365.317413 5102.897949 366.202271 7448.776367 366.272797 6086.970703 366.317139 5711.260254 367.203979 10802.34375 370.237091 11388.183594 380.256958 6508.411133 380.752899 7462.38916 381.252808 5002.398926 381.348785 9605.364258 382.350189 15002.329102 388.762848 76004.21875 389.263916 399758.15625 389.765228 177840.765625 390.267639 27247.132812 394.274323 18159.533203 396.176849 11037.744141 397.179993 10963.804688 397.274933 49755.902344 397.776733 261332.546875 398.278534 166106.234375 398.365173 4776.973633 398.779907 16796.912109 412.28479 1155284.75 422.226227 5721.928223 430.295166 213820.546875 438.187134 129207.304688 439.132935 7093.296875 439.190704 103792.429688 440.194794 28119.328125 441.19696 5029.12207 447.344543 5423.958984 448.304657 28154.798828 453.333191 13584.679688 454.332611 8526.412109 465.785553 7164.575684 466.191437 6041.130859 466.245392 21699.279297 466.305786 12704.219727 477.338562 4577.072266 478.337769 5968.839844 END IONS BEGIN IONS TITLE=CCMSLIB00013579477 PEPMASS=466.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 73.0156; sirius atomic difference: 2C, 3H, 1N, 2O; buddy atomic difference: 2C, 3H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579477 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579477 SCANS=456 52.837669 1006.054871 53.933479 1085.37207 55.342907 990.791687 57.839912 1011.767761 59.415619 1049.276489 60.087593 1000.511841 66.605362 1023.761353 68.158913 1084.859619 76.03949 2628.297607 79.05468 1381.274658 81.070015 5894.547852 82.073364 1251.901489 86.09687 1706.28418 95.085602 5440.902344 105.069977 5865.856934 107.085472 7633.38916 108.089531 1936.051147 109.10154 1985.359863 119.085625 4977.041504 121.101006 1658.314453 126.022041 22938.539062 127.02581 2100.276855 128.018051 11870.913086 128.025757 1382.149414 131.086029 2203.956543 133.100754 4573.629395 134.104645 2481.318359 134.624268 1304.192017 135.117096 4758.880859 136.121277 1275.550293 145.101395 1604.896851 147.116959 8099.687012 148.120285 1864.791382 149.133011 2889.781982 150.136703 1547.952026 159.116974 6711.056152 161.132843 6643.783691 162.136017 2935.523193 163.113632 1638.738525 173.132782 1549.678589 175.110535 1251.025879 175.148727 2915.845703 176.152435 1794.731689 177.127213 2075.944336 178.762222 1220.220337 183.117996 1648.648682 185.133194 1705.772949 186.135818 2242.759277 189.163696 1265.009033 199.148422 1999.97644 201.163742 6771.992188 202.167068 5026.98877 208.063843 6297.415527 209.133621 4801.251465 211.147293 1952.750366 213.164108 5554.463867 214.166199 1929.093994 215.179947 6826.21582 216.18277 5126.875 227.142532 1923.821533 227.178848 1637.985962 228.148071 1928.482544 229.195908 1555.870728 319.241516 5790.002441 320.247223 2399.752686 322.260773 5901.473633 337.252655 7367.871094 338.255646 2806.702393 339.265045 2106.664307 340.269348 3029.632324 355.266846 2018.445801 387.447266 1351.328613 412.286957 10334.53125 465.281708 13717.490234 466.279694 8069.35791 END IONS BEGIN IONS TITLE=CCMSLIB00013579478 PEPMASS=480.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 70.9819; buddy atomic difference: 6C, -7H, 5N, -4O; spectral library match to CCMSLIB00005464702, 2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579478 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579478 SCANS=457 53.03923 2378.893555 55.018215 5511.133301 55.052086 3345.797852 55.0546 53543.59375 57.070251 5085.458008 59.049416 2289.205078 60.900215 1955.330322 65.03891 1818.586182 67.054474 64982.628906 69.033585 3216.011475 69.069969 29336.728516 69.072975 2344.308594 70.065315 20767.964844 71.049126 3810.709717 72.08094 9854.847656 74.05983 4018.99292 79.05426 54776.097656 81.069901 166093.15625 82.073288 4734.188477 83.049126 13440.740234 83.085419 38283.214844 84.08075 10990.458008 85.064781 136870.203125 86.06813 10535.958984 86.096375 44929.875 90.054871 44757.929688 91.054031 62395.1875 92.05809 2662.83374 92.281258 2369.221436 93.069786 120801.609375 94.072922 4400.955078 95.049141 5519.843262 95.085419 184359.5625 96.088799 13467.737305 97.064728 18976.703125 97.101074 21706.291016 98.104759 2100.159424 99.080315 12236.830078 102.055 2818.155029 105.069786 149718.15625 106.073074 15076.456055 107.049042 13806.161133 107.085434 257839.390625 108.011177 53949.089844 108.08886 23336.482422 109.064758 16940.361328 109.101105 146206.390625 109.108665 4964.725586 110.10453 13555.87207 111.080444 23414.351562 111.116867 2657.931396 112.083778 2541.98584 113.095619 4361.041992 115.05394 3208.603271 116.663338 2294.522949 117.069817 61262.871094 118.07328 3556.508545 119.085518 173311.71875 120.080536 10984.381836 120.089081 13882.110352 121.064728 12232.277344 121.101112 147066.703125 122.104446 11370.676758 123.044304 3256.723633 123.08033 57063.800781 123.116699 77086.679688 124.075462 5484.061035 124.083725 2982.53833 125.09613 35281.886719 126.021942 2139879.75 127.026573 41181.882812 127.112358 2583.609131 128.017593 52747.820312 128.026047 7466.023926 128.463135 2218.452881 129.070023 16506.775391 131.075607 4540.015137 131.085556 135960.9375 132.07988 2661.108887 132.088974 15344.230469 132.101578 2879.529053 133.101181 260209.28125 134.104477 22972.9375 135.080414 16377.570312 135.116852 214992.265625 136.075974 5718.225098 136.120178 19436.222656 137.059952 15640.105469 137.096054 37999.347656 137.132538 11234.193359 139.112473 4034.460449 141.069534 5690.722168 143.074966 4750.412598 143.085541 100837.960938 144.089066 9965.401367 145.101181 209348.515625 146.104446 29646.205078 147.079971 12374.219727 147.116745 248805.265625 148.004028 4359.823242 148.120239 29134.601562 149.096176 33737.578125 149.132462 73823.890625 150.021255 3366.06665 150.135605 3815.234131 151.075516 2540.104004 151.111801 49124.378906 152.056976 3064.915527 152.115112 2885.9375 155.085251 30638.662109 156.091568 3187.802246 157.100998 197190.578125 158.104187 23807.914062 159.116638 498539.03125 160.119995 71362.789062 161.096207 16339.069336 161.132263 193427.5625 162.134842 22855.466797 163.074265 3251.65625 163.111588 35723.761719 163.148117 29062.189453 164.03746 31809.589844 165.127228 12929.576172 166.086472 12151.851562 167.085373 9604.181641 169.100998 77153.429688 170.105637 10388.004883 171.116699 148585.59375 172.120209 16841.880859 173.096771 28183.203125 173.132385 130476.90625 174.135666 16264.742188 175.111877 46076.660156 175.147934 85456.0625 176.115875 3522.041748 176.151352 6001.834473 177.127335 90716.875 177.162842 4793.569336 178.130417 10321.097656 179.143372 2699.165039 179.717957 2313.18335 180.032272 13861.074219 180.102188 12487.142578 181.100739 28353.480469 183.116852 152841.5625 184.074066 5435.026367 184.120193 30181.548828 185.096344 63807.421875 185.132507 216105.40625 186.099518 11277.401367 186.135864 36373.023438 187.11203 44250.65625 187.148209 96871.671875 188.151932 18857.882812 189.127365 83121.742188 189.163696 47310.507812 190.166824 3249.134033 191.142731 35317.878906 192.146973 3134.158203 193.102173 9620.579102 193.121719 2446.946289 193.159988 3935.366943 194.04863 14397.078125 194.109177 3243.57666 195.116531 33927.914062 196.123657 11250.473633 197.132507 108775.523438 198.136185 21667.318359 199.111893 21287.955078 199.148178 388298.15625 200.151779 69221.742188 201.12735 18281.453125 201.163986 107281.484375 202.167023 10675.758789 203.143036 52100.652344 203.179413 10957.782227 204.146408 4697.109863 205.158569 14998.59375 206.049026 8829.789062 207.117676 5841.688965 208.063705 436059.0625 209.067352 37778.585938 209.132339 682356.625 210.06041 12140.071289 210.136093 119672.632812 211.148193 229204.09375 212.151276 40705.359375 213.127884 27185.927734 213.163635 319720.53125 213.491425 2729.409912 214.167328 56776.261719 215.143616 31517.802734 215.178833 69597.398438 216.146271 2769.313721 216.182022 5266.453613 217.15834 48222.746094 217.192764 2576.598633 218.161575 4877.877441 219.173309 5467.373535 221.132263 11629.579102 222.079178 27749.357422 222.138519 3200.170898 223.147888 136342.65625 223.169952 4969.262207 224.151581 27557.972656 225.163467 223021.34375 226.166885 56476.824219 227.142853 609799.0625 227.177902 183313.03125 228.146194 112240.203125 228.181168 38639.714844 229.158569 127339.085938 229.193497 5841.169922 230.161987 25987.304688 231.17392 88626.289062 232.177811 16027.75 233.188309 4428.464844 234.078903 23635.623047 235.148651 16114.026367 236.095169 13470.859375 236.151962 3882.576416 237.163544 90015.429688 238.166046 13772.999023 239.179214 43767.078125 240.181946 5907.746582 241.158524 186355.265625 241.194763 71968.96875 242.161469 40097.03125 242.198563 15364.581055 243.173889 132505.1875 243.21022 3345.897705 244.176819 20843.542969 244.754837 3296.460693 245.189072 25717.378906 246.078537 4104.370117 248.094681 48070.179688 249.098022 4186.759277 249.163223 29748.974609 250.110077 12632.348633 250.167664 10838.955078 251.178574 28201.152344 252.182693 10102.844727 253.158188 12873.755859 253.195038 33674.632812 254.200165 13637.24707 255.173401 52403.863281 255.211746 9564.155273 256.177521 12499.973633 257.190033 17906.619141 259.204193 5652.111816 260.094879 13534.452148 262.110077 31916.619141 263.113251 3161.083252 263.178528 48215.023438 264.181671 12116.711914 265.194489 13772.367188 267.173065 19268.734375 267.2099 5956.449707 268.17923 2842.36792 269.188812 18824.939453 271.142853 2892.199951 271.205688 5544.193359 274.109558 21863.037109 276.125122 17901.365234 277.193909 35377.757812 278.198456 4291.243164 279.209686 16473.642578 280.212646 4301.967773 281.189178 25015.443359 281.224915 13815.97168 282.192993 5520.386719 283.241119 5871.250977 288.125214 13325.450195 289.188721 2899.050293 291.209015 12398.71875 292.21405 4099.75 293.2258 40646.972656 294.230042 12652.810547 295.204803 32153.21875 295.241211 42987.316406 296.208649 12797.827148 296.245209 19323.533203 297.219696 3595.311035 299.136871 5279.499023 300.124512 19650.146484 302.140442 20148.892578 309.220886 8784.828125 309.256531 30954.279297 310.257385 3794.884521 313.215546 5689.248535 313.253876 3988.575684 314.141815 27938.761719 315.142883 3847.694336 316.157532 21339.476562 317.159454 3672.35083 319.241211 664764.9375 320.244568 194532.21875 321.253235 24496.628906 328.157196 24543.273438 330.17334 4650.04834 331.165009 5742.314941 337.251678 1031668.9375 338.254974 324570.53125 339.263092 39358.90625 340.156921 10803.162109 342.171844 10792.227539 349.211273 33482.96875 352.157196 37854.480469 353.159821 12046.348633 354.173615 42417.265625 355.17749 10629.767578 355.262726 59369.0625 356.187256 13366.621094 356.265228 18662.191406 358.153473 33983.167969 358.197144 4558.0625 359.159973 40921.625 366.127533 4318.523926 366.172913 49176.851562 367.176849 11622.212891 368.189392 43096.171875 369.191833 5041.744141 380.187622 5464.796875 382.205017 11878.223633 406.204681 3088.192383 420.218079 4823.791016 426.300537 4534.372559 444.313477 3398.698242 447.346222 57511.125 448.348541 17933.466797 462.266937 850069.9375 463.270294 315069.6875 464.276947 107665.476562 480.277649 139242.1875 481.281555 52304.796875 482.226318 13136.710938 482.286865 8351.926758 END IONS BEGIN IONS TITLE=CCMSLIB00013579479 PEPMASS=466.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579479 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579479 SCANS=458 55.05574 1907.297241 58.62899 1936.946655 69.035225 2068.375488 76.041161 11276.554688 81.071739 4477.893066 93.071945 3080.512451 96.05323 2186.30249 104.838905 2152.257324 106.172142 1917.605347 107.087234 5120.697754 109.103424 2259.007324 119.087601 4235.377441 123.082512 2638.641602 131.087326 3450.764893 133.10347 3836.028076 143.087036 2830.237793 145.103851 2426.141846 147.118851 3305.00415 157.103317 4650.835449 158.083313 6017.682129 159.118988 6035.364746 161.134995 2753.583984 169.103027 2556.816162 170.029526 14730.813477 185.13591 2692.821045 199.151489 2300.287354 208.239655 1941.474121 209.135315 5234.51709 211.151688 3106.873779 213.166885 5601.742676 217.806015 2109.491455 225.165329 2638.820312 227.146957 3629.118652 229.41391 2036.203857 231.80574 2142.037598 290.077179 5549.536621 302.079376 3255.713623 319.247314 3200.079346 330.215942 2413.1875 337.256989 6058.835449 386.048218 10744.152344 386.09314 2689.081543 412.291199 6751.04834 430.301331 46155.476562 448.313416 14762.453125 466.206818 2846.411865 466.320923 16174.740234 END IONS BEGIN IONS TITLE=CCMSLIB00013579480 PEPMASS=466.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 57.058; sirius atomic difference: 3C, 7H, 1N; buddy atomic difference: 3C, 7H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579480 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579480 SCANS=459 55.054569 20193.195312 57.070301 19551.552734 59.049557 5591.550781 67.054489 58562.378906 67.35183 2201.91626 69.070068 48554.429688 70.065369 17680.65625 71.049255 12735.333008 71.085678 3659.865234 72.081024 6082.312988 76.039436 216759.0625 77.042747 4065.65918 79.054192 30777.955078 79.264519 2878.009033 80.936928 2681.723145 81.069931 385930.75 82.073174 13126.941406 83.049049 4455.130371 83.085564 29880.130859 84.080772 6067.28418 85.064812 55572.363281 85.101128 3585.01709 86.09642 6009.603516 87.043839 3541.775879 89.059578 5556.401855 91.053986 15993.001953 93.069801 99487.789062 95.04895 5573.200195 95.085396 193502.296875 96.088593 3694.99707 97.064781 27005.71875 97.101036 25334.287109 99.080406 51766.351562 101.059868 6730.171387 105.069756 62820.707031 105.703926 2385.560791 107.049248 3204.926758 107.08535 77674.664062 107.525848 2451.083984 109.064758 29585.246094 109.101074 406531.09375 110.071175 5210.612305 110.104477 18552.726562 111.080444 17931.517578 111.116623 14034.570312 113.095917 14211.242188 114.054893 3233.225342 115.075584 2926.369873 117.069748 7024.782715 119.085365 99980.132812 120.080727 4574.414062 120.0886 3763.304932 121.064621 24260.207031 121.101059 93768.28125 122.104736 3383.183105 123.080353 22232.126953 123.116608 37827.664062 125.095573 19069.884766 127.075531 2762.928467 127.111725 41612.109375 129.069809 5664.344727 129.09137 4077.158936 131.085373 50376.101562 133.085587 6671.884277 133.101028 65542.570312 135.080032 15925.296875 135.116699 61895.746094 137.095932 21561.193359 137.132004 19631.630859 139.075348 4464.693359 139.111313 3293.874512 143.085464 48603.390625 143.106308 3295.973145 144.089081 3062.968018 145.100952 111543.03125 146.104492 4303.342285 147.079742 12122.637695 147.116608 80378.351562 148.119904 4007.327393 149.095901 17151.492188 149.132355 53358.570312 150.135864 2784.169189 151.111511 10772.825195 153.089951 2984.76709 155.084869 25147.308594 156.076584 15147.170898 157.088394 5733.663574 157.100861 88117.414062 158.080872 11278.851562 158.10437 5641.388672 159.080048 18808.722656 159.116623 131890.6875 160.120361 10958.991211 161.096085 37476.726562 161.132477 56503.953125 162.135712 5764.073242 163.111679 23376.466797 163.148102 38981.765625 165.127411 15466.500977 167.085495 5256.679688 167.104523 2812.429443 169.100983 56845.289062 170.105835 4051.018799 171.116394 65142.777344 171.138153 6342.679688 173.095871 37793.808594 173.118347 5511.030762 173.132141 52905.65625 175.111221 28565.494141 175.147919 24169.113281 176.150772 3166.843018 177.127151 19674.123047 179.106384 16091.032227 179.142746 3187.612793 181.101105 13632.948242 183.116684 50621.3125 185.132309 65281.957031 186.135223 6117.979492 187.112244 23973.714844 187.147751 24573.179688 189.127014 18965.1875 189.163147 5067.15625 191.142639 4616.518555 193.10051 15251.765625 195.11644 28747.470703 197.132095 60627.070312 199.111633 5344.658691 199.147644 66653.359375 201.126389 24406.431641 201.163513 248243.59375 202.166763 15049.469727 203.1427 13751.217773 203.179367 26374.382812 207.11644 16142.552734 209.113678 5610.671387 209.13237 93239.945312 210.136307 5200.84375 211.111221 4014.932373 211.147858 65157.75 212.149475 3112.320312 213.12738 40367.328125 213.163193 52191.378906 215.142868 56322.886719 215.17865 14786.919922 216.145615 4010.322021 217.158859 21515.664062 217.195068 10463.128906 219.137848 12162.84375 219.173645 11451.566406 221.13356 24176.658203 221.15152 3538.352539 221.189377 4945.050293 223.148041 63364.515625 224.150711 5651.86084 225.126953 3654.884277 225.163589 44428.210938 227.143005 53340.527344 227.179611 20711.945312 227.200699 11626.834961 228.146027 10009.428711 229.158554 48168.464844 230.162735 3441.019287 231.137604 4162.599121 231.174713 11538.96582 233.152557 24726.273438 235.147644 29478.142578 236.151047 3237.172852 237.163788 56042.976562 237.186188 5597.719238 238.144485 3607.40332 238.167679 3764.012939 239.142792 10463.662109 239.179092 30057.587891 240.145493 2993.108398 241.158203 43192.292969 241.194885 19499.294922 242.161652 4320.177246 243.174072 22262.53125 243.210495 4172.04248 245.153183 30355.126953 247.145981 6100.047363 247.169632 16775.707031 249.163452 62124.035156 250.166794 6378.036133 251.141357 3096.533447 251.179199 70175.148438 252.157196 2771.47168 252.182983 11650.912109 253.158646 10288.114258 253.194763 35592.230469 255.17424 32537.349609 255.209763 3592.217529 256.176086 3579.968994 257.154175 3314.536377 257.189667 15884.439453 259.169159 27246.296875 261.162109 5546.466797 263.179382 34920.988281 264.183563 4011.249023 265.158997 12720.550781 265.194489 26131.140625 267.173767 195501.984375 267.208344 17500.472656 268.17688 22391.376953 269.18927 95059.476562 270.192963 12555.969727 271.169678 13918.15918 271.205841 14528.500977 273.184509 11160.110352 275.178284 5421.555176 277.19397 31341.904297 278.195282 3096.129639 279.176636 23768.417969 279.210907 20034.417969 281.189606 48975.621094 281.221252 3991.598633 282.192596 4840.916992 283.169464 12859.480469 283.204987 22053.183594 285.184204 418902.9375 286.187744 33008.300781 287.200195 44541.824219 291.21106 3914.789307 293.188416 18490.953125 295.205048 72434.875 295.238983 9562.785156 296.207581 5700.57666 297.183624 52200.371094 297.220184 25747.958984 298.187897 5459.278809 299.200439 70391.445312 300.202942 4474.312012 301.216064 26182.998047 303.20993 17291.851562 305.224762 3733.419189 307.205658 5597.23877 307.241333 14511.010742 309.219849 5726.203613 309.255219 5181.20752 311.19989 32965.539062 311.232788 5517.342285 313.215576 230631.75 313.252472 7657.078613 314.219452 22990.521484 315.23053 40618.820312 317.22467 5107.275879 319.241425 89432.546875 320.244171 24230.212891 321.221191 65258.867188 321.256439 5804.379883 323.23703 5316.865723 325.215851 5356.202148 325.252594 19511.28125 327.230896 13296.788086 329.211426 3161.556396 335.236237 34777.902344 337.210663 3260.106689 337.251862 132300.40625 338.254822 65216.699219 339.231476 253498.59375 340.234528 30785.427734 341.249084 6272.089355 343.262299 12377.189453 349.251526 4840.727539 353.245178 20523.982422 354.249329 3315.693115 355.262756 77948.671875 356.266998 34487.113281 357.241943 179754.390625 358.244904 19930.033203 359.235931 11412.791992 359.273285 28525.728516 360.27713 4039.552734 365.28363 6776.804199 367.298645 5969.366211 377.246582 17227.591797 377.284119 239684.359375 378.288574 32540.470703 383.294128 15113.527344 385.306946 5193.907227 395.294434 542441.6875 396.297852 73785.90625 401.306915 8753.606445 407.207703 3976.305908 412.284088 41260.472656 413.30481 911556.5625 414.307434 127831.648438 430.294769 202493.9375 431.314423 522297.8125 432.317444 64243.15625 438.29837 4798.798828 447.347443 38733.261719 448.302826 32863.105469 448.357452 7036.399902 449.318909 35840.015625 465.323761 104513.3125 466.356079 160466.34375 467.224792 15559.339844 467.342865 18453.507812 484.210846 3285.385742 END IONS BEGIN IONS TITLE=CCMSLIB00013579481 PEPMASS=471.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 62.0489; sirius atomic difference: 1C, 6H, 2N, 1O; buddy atomic difference: 1C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579481 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579481 SCANS=460 79.054787 6547.916016 81.070175 11228.755859 83.049423 3709.524902 83.085861 5524.166504 84.081131 5586.462402 84.4841 2076.063721 85.065071 4989.566895 86.096458 2202.845459 87.044403 15344.139648 89.059875 7766.599609 89.772408 2242.815186 91.054474 9246.240234 93.070145 8957.869141 95.049438 6533.115234 95.085754 14842.261719 97.06501 16784.261719 97.101311 3610.921387 99.043999 4770.580078 99.080635 3890.479004 101.059959 36998.644531 102.063248 9152.992188 103.07547 3758.254395 105.070129 8140.702148 107.049377 4686.228516 107.085678 6141.956055 109.029175 2074.516602 109.064774 7351.123535 109.101524 7762.395508 111.080528 7074.923828 112.076286 2526.616211 113.060158 3619.919678 113.096458 3929.585205 115.075661 23533.845703 117.055069 21912.828125 117.069969 3252.722168 117.091049 3938.358398 118.05825 6266.49707 119.085655 12095.022461 121.065071 2892.709717 121.076141 2762.125977 121.101334 13714.892578 123.080727 5114.697754 123.11705 5904.920898 125.096565 3174.961426 125.370857 1902.359253 126.091446 2761.793945 127.07534 2754.797607 129.069733 2710.009766 129.09137 2678.746094 131.070328 9547.355469 131.085632 6006.339844 133.066666 3881.751953 133.076279 23448.822266 133.085907 4380.240723 133.101456 10453.081055 135.080505 8335.455078 135.09201 9481.382812 135.117371 7057.661133 136.075409 2438.356689 137.060181 2684.43335 137.096939 4574.631836 137.107773 7880.301758 139.075531 2645.317139 143.086624 2810.116211 143.107239 3550.51123 144.080902 3611.125244 145.07576 3631.165283 145.086853 9143.368164 145.101669 9738.704102 146.084198 5720.395508 146.09668 12601.979492 147.080551 5719.67334 147.092224 7726.849609 147.117111 9202.567383 148.11235 9733.488281 149.096497 2601.243896 149.107498 2900.308838 149.132889 4934.348145 151.112244 4423.258301 153.09082 2944.367188 155.085938 2579.938232 157.088242 4136.594238 157.101624 7809.430664 159.079971 2492.050293 159.092178 26206.691406 159.117264 7470.532227 160.099838 27736.330078 160.112488 8955.450195 161.095978 5340.163574 161.107681 56300.453125 161.133194 6634.38623 162.115387 18620.871094 162.12735 3455.245361 163.075394 4355.819336 163.111832 4088.609131 163.123383 19490.585938 164.130676 3257.387451 165.056503 2395.54248 165.091583 3817.044678 165.13884 4523.587891 167.070908 3599.157715 171.117081 4151.861816 173.095032 4128.222656 173.108047 19425.193359 173.132187 4468.095703 174.115067 4732.398438 174.12854 14205.625 175.123398 246741.375 176.107361 10248.311523 176.131607 5167.738281 177.089752 2753.495605 177.139404 6360.797363 180.126282 2379.811523 183.116898 5921.214355 185.107513 2594.91333 185.133255 6065.017578 186.114197 3214.674561 186.128937 12639.932617 187.124008 15724.554688 188.130966 17935.890625 188.144623 6820.619629 189.140106 15988.12207 191.119385 10302.780273 191.155273 5627.443359 193.134796 3497.621338 195.118057 2359.016357 199.148026 2506.137207 201.122925 2580.928711 201.139481 48419.203125 202.146835 183013.5 203.155045 54508.277344 204.162628 36745.605469 205.170868 15509.492188 209.134186 3248.891357 211.112823 3082.058105 217.121872 2439.422119 217.17189 3922.687744 218.142838 4603.277344 219.15033 38431.339844 220.157532 28428.546875 221.16684 3282.08667 223.180847 11078.523438 227.142349 2269.053467 228.162857 8324.28418 238.169281 2707.538818 243.186478 26349.753906 246.17308 22336.621094 249.160416 17408.822266 251.175842 3735.452881 255.139206 2887.628662 261.158722 3873.894287 261.163757 4202.30957 261.196838 81415.046875 276.184418 16632.568359 277.19165 22017.945312 278.199402 61307.757812 278.230347 2906.569824 279.180328 2224.671387 279.206451 12151.083008 281.15686 2602.373047 281.22345 6004.28125 295.204376 2942.597656 296.209991 4776.82373 304.215729 7367.478516 307.199768 3952.171143 309.147705 2524.416504 318.279907 30883.289062 319.238403 39999.148438 334.226562 7766.452637 336.242188 10194.324219 336.290527 21088.126953 337.249298 107792.070312 340.031036 2699.975586 350.306519 20872.6875 354.253845 3100.757324 368.317749 6510.799805 377.283051 6888.890137 395.247986 2303.692627 395.291718 50944.21875 407.22464 2986.651611 425.153961 2441.293457 447.350647 2841.874268 453.332977 8758.514648 471.286499 23381.074219 471.344452 448118.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013579482 PEPMASS=474.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Thr-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579482 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579482 SCANS=461 50.046528 1038.529419 51.969444 986.158813 55.054779 1653.428467 55.8531 1034.171997 56.050102 2376.953125 57.073383 1096.549438 59.868763 1269.024658 66.866005 1419.075562 67.054649 2427.065186 70.06543 1723.400269 72.081177 1142.3396 74.060356 16374.345703 74.20932 1062.682861 78.705254 1149.417725 79.054581 1737.446533 81.070152 5780.941895 84.044571 1572.053955 85.065163 2040.768555 86.096512 2677.806641 93.069969 2945.33252 95.085815 7820.893066 102.055161 22807.029297 105.07 1422.403687 107.085732 8674.738281 109.101273 2939.576416 110.072281 1499.203857 119.085777 2896.154053 119.526093 1156.880371 120.065712 64592.40625 121.101067 2546.93335 125.0961 2105.763184 130.050369 2854.640625 131.085831 1831.106323 133.101059 2258.6604 135.116943 2085.112793 142.012543 1466.842285 143.08609 1708.971313 145.101501 5625.538574 147.117126 2337.047119 151.114746 1309.315918 157.101425 2405.015137 159.117401 6752.644043 161.1315 1724.293091 168.062607 1504.081665 171.117554 2405.879639 183.117111 2306.710449 185.133026 4685.70752 187.148392 1703.630981 189.129227 1226.307373 197.132599 2246.732666 199.148773 8656.848633 202.107635 8251.908203 209.133347 22071.023438 211.148331 3094.630615 213.163773 13930.560547 216.552612 1390.132812 223.148483 2187.173584 225.164734 7440.070801 227.143127 11165.216797 227.179596 5033.835938 229.159225 2966.148682 239.179672 1992.788696 241.196274 1635.793457 243.17598 1626.766602 251.180206 1344.511597 255.173813 2971.691895 263.179077 1641.313721 293.225037 1882.277954 295.205872 2080.514893 295.240875 1956.020142 299.138733 15760.466797 309.260437 1896.659302 319.242401 17801.853516 320.245575 2201.567627 325.809845 1828.574585 337.253296 37138.078125 338.256775 5298.66748 456.311768 28375.501953 457.314026 5317.489258 473.336273 1390.568848 474.3255 2741.49707 END IONS BEGIN IONS TITLE=CCMSLIB00013579483 PEPMASS=478.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 68.967; buddy atomic difference: 2C, -1H, 1N, 1S; spectral library match to CCMSLIB00005465790, 2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579483 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579483 SCANS=462 51.288761 970.132812 51.889462 828.924805 55.055073 1477.94043 65.363091 845.778748 65.850151 877.003845 67.054855 2145.457764 69.070633 1821.287842 70.065781 2216.343506 72.08136 1378.374634 79.054947 1692.466553 81.070053 8012.67041 83.086159 1283.005859 85.065582 2771.559814 86.096542 8636.661133 88.040329 4819.147949 90.054909 11813.290039 91.054688 1558.490845 93.070091 8191.473145 95.086548 6608.586426 96.334534 1125.058838 97.065445 2614.742432 97.272041 1181.580688 99.081329 1266.578857 104.107697 2855.123535 105.070602 2115.867188 105.374092 1127.192871 107.086754 6618.20752 108.048851 1222.614014 109.065323 1647.045776 109.102554 6575.456543 111.081543 1820.201782 117.07148 1629.059326 119.087036 6595.645508 120.102661 1250.63147 121.102615 5369.362793 123.081146 3795.605957 123.11805 2678.875732 124.043709 1179.859985 124.076981 1430.529053 125.097923 1525.082642 126.022072 46126.640625 131.087296 5737.368164 133.065262 1275.752197 133.103104 6900.429688 135.081635 1717.813232 135.118576 6918.80127 136.076813 1156.312134 137.097458 2712.849365 145.103043 7528.856934 147.116913 7910.758789 147.35643 1132.054443 148.005249 2253.329834 148.0634 1001.197693 149.097321 2163.400146 149.133926 3902.974609 151.112122 1700.88147 155.086182 1590.183594 157.101227 7963.22998 159.116913 12502.435547 161.097031 1985.569702 161.134323 6575.859375 162.530624 1220.196655 163.11377 2525.388672 166.088608 1731.640015 171.119492 6999.25293 173.135025 8292.896484 174.09375 1391.859375 175.113571 2816.694824 175.15033 2531.577148 177.130356 5250.98291 183.119537 4970.226562 184.07576 5008.710449 185.1353 6314.625488 187.150803 1443.492554 189.129364 2121.58374 191.145187 2108.981689 193.124496 1465.528198 195.119171 1580.26416 197.135269 2263.97998 199.151657 6131.955566 201.129517 1721.681396 203.144806 1767.911255 208.063965 10004.084961 209.133301 9283.380859 211.151566 7667.797852 213.130478 1551.274536 213.16629 2486.553467 215.14595 1926.412354 217.160782 2516.375732 225.167847 5648.246582 227.143127 9890.066406 229.162964 5371.317871 231.176071 2038.414673 235.150436 2793.540771 239.18251 2245.742676 241.160553 1812.459839 243.175705 1934.68457 252.187592 1409.351074 253.160339 1895.717285 253.197647 1526.901855 255.177841 2290.756348 269.192169 2110.15918 285.204651 1371.972168 287.203796 2055.709473 297.222992 1512.117065 308.632294 1173.515747 314.143372 1580.577393 317.229706 2486.792725 319.240814 8127.464844 335.236359 15536.59082 336.244537 5085.755371 337.252411 15296.537109 345.222351 2478.45166 353.192749 1059.994141 353.208282 1887.521484 353.246277 13058.851562 354.256104 5295.400879 426.305603 3464.264893 444.317413 2348.472412 447.355133 4895.160156 448.357971 1528.505615 460.261169 5641.185059 462.26651 12133.635742 478.271667 14926.768555 480.282928 2419.732666 END IONS BEGIN IONS TITLE=CCMSLIB00013579484 PEPMASS=478.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Serine-Cholic Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579484 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579484 SCANS=463 55.054615 38548.949219 60.044765 699927.5625 63.877686 4913.956055 67.054459 56125.949219 69.070152 30227.994141 69.565872 4916.117188 70.02903 6904.998535 76.848839 4522.363281 79.054329 51847.207031 81.069931 213912.875 83.049477 5931.543457 83.085526 51945.242188 85.064789 170418.75 86.844223 5356.310059 87.397484 5332.544922 88.039268 405333.34375 91.054169 51210.636719 93.069794 126121.898438 95.085472 214153.671875 97.064583 9584.301758 97.101067 31723.166016 99.080353 9212.775391 105.069801 149069.34375 106.049812 3437169.25 107.046967 5694.872559 107.052948 41059.210938 107.085388 265658.1875 108.088623 7587.470703 109.06514 7097.83252 109.101166 155421.703125 111.080574 21887.800781 114.054741 7340.600586 117.069809 47486.402344 119.085411 191466.640625 121.101006 144084.46875 123.080482 87856.820312 123.116905 83048.453125 125.095848 73678.929688 129.069794 21304.257812 131.085449 136152.765625 133.101105 199331.171875 135.080536 13348.356445 135.116623 128892.085938 137.096085 51525.675781 141.069611 6169.666504 142.049911 60525.3125 142.085968 42217.65625 143.085312 97045.65625 144.065125 53226.207031 145.090118 9812.417969 145.101028 204630.625 146.104126 7038.158203 147.116714 173545.609375 148.119843 8927.270508 149.096024 60972.609375 149.132858 40601.730469 150.968811 5382.833984 151.111481 29794.419922 155.085312 64372.496094 157.101212 189989.5625 158.104065 8194.503906 159.11676 279637.53125 160.060272 11933.325195 160.120377 12511.775391 161.096039 22459.957031 161.132294 140833.3125 163.111633 40021.367188 163.148224 27538.998047 165.126968 13516.572266 167.085159 12514.253906 169.101105 104004.179688 170.081009 36434.113281 171.11676 187080.109375 172.119553 8215.700195 173.096191 9509.487305 173.132401 113272.585938 175.111588 79612.546875 175.147385 83790.09375 176.152512 5285.993652 176.567505 5303.242188 177.127396 43374.132812 181.100769 55727.414062 181.227692 6000.82959 182.118256 5724.579102 183.116592 137964.375 185.095932 28061.498047 185.132278 191267.71875 186.076065 11092.587891 187.111588 82021.03125 187.147949 116320.648438 188.091553 531128.4375 188.150375 7614.00293 189.094513 10688.691406 189.127533 72648.015625 189.163971 39913.105469 189.851913 6099.72168 191.143005 37120.074219 195.116714 57977.785156 197.132492 133373.828125 198.13475 9619.618164 199.147964 382381.03125 200.151855 34502.257812 201.127029 13110.959961 201.163376 128383.789062 202.10701 12733.051758 202.167053 7898.089844 203.142975 50894.683594 203.179169 9387.334961 205.157745 8941.62793 207.116669 10549.712891 209.132309 901670.375 210.113602 9737.613281 210.135666 88973.6875 211.147964 277975.5625 212.151596 22720.652344 213.128128 28204.664062 213.163605 640785.625 214.108002 29946.228516 214.167145 66033.335938 215.143204 39530.648438 215.179016 106417.84375 216.124466 8032.474121 217.15834 35709.996094 221.132599 23278.972656 222.11322 9058.631836 223.148132 205213.90625 224.151703 23565.458984 225.163635 272961.875 225.184814 11968.848633 226.167664 23326.285156 227.143188 715086.9375 227.178528 393402.625 228.123169 74632.976562 228.146301 57942.441406 228.182816 33074.230469 229.158585 180737.1875 229.193146 6011.440918 230.139633 9888.196289 230.161331 10843.107422 231.174088 56615.171875 235.147919 34677.332031 237.163437 181014.234375 238.167892 12408.27832 239.179138 112818.351562 240.121933 6921.993164 241.15863 149147.25 241.194763 163373.1875 242.139572 42857.417969 242.160446 11294.197266 243.17395 137979.875 244.177536 9056.49707 245.153839 8817.342773 245.189468 41219.0625 249.162643 57855.953125 251.178207 53537.828125 252.182999 6705.343262 253.158386 9404.649414 253.195129 60319.171875 254.138306 31687.757812 254.201431 20366.335938 255.174088 162550.359375 255.211197 12598.34668 256.153534 6782.70459 256.177856 13613.418945 257.189636 11073.954102 259.206757 7829.009277 263.179016 105733.789062 264.183868 6935.553711 265.195068 33029.976562 267.173981 29551.603516 267.210358 12478.124023 268.15448 9135.612305 269.188843 22735.330078 273.185303 6658.23291 277.194733 107448.296875 278.198334 12958.293945 279.211212 46614.011719 280.15332 34168.042969 281.189331 57474.03125 281.222351 14141.589844 283.204468 32987.53125 283.23761 7802.345703 291.210419 25220.429688 293.2258 143407.015625 294.170319 22806.419922 294.228668 25345.261719 295.171478 8322.52832 295.204956 197846.140625 295.241608 177288.125 296.207977 24255.605469 296.244446 26256.193359 308.184174 10941.047852 309.22113 40947.945312 309.257233 149296.8125 310.257111 15875.260742 319.241547 1352640.625 320.186707 8019.016113 320.244751 196632.46875 334.200867 43324.515625 337.252136 2791264.25 338.255615 419997.34375 338.297607 9215.130859 348.217194 35304.453125 355.262878 168640.765625 356.267426 8069.629883 373.274475 11876.411133 396.28894 11786.601562 400.248962 9827.699219 424.283508 103136.632812 425.285645 9362.083984 442.294891 2571756.75 443.298187 494485.40625 443.360962 11539.368164 460.305481 446276.34375 461.30896 93028.679688 478.315247 106261.179688 479.319794 12257.353516 END IONS BEGIN IONS TITLE=CCMSLIB00013579485 PEPMASS=478.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 69.0214; buddy atomic difference: 3C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579485 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579485 SCANS=464 53.760288 1122.981689 54.418312 1151.410156 55.054726 3133.252197 56.049953 1305.405029 57.034515 1261.202393 57.070461 2047.668823 59.049454 1587.035767 60.044788 1266.584229 62.060402 1704.920898 64.680405 1240.700562 67.054558 8076.650879 69.033783 2268.224121 69.070122 3013.696289 70.065453 6653.836426 71.049515 2488.928955 71.581749 1151.610474 72.081047 15956.831055 73.02874 7445.134277 74.060181 22544.916016 74.096809 5659.085449 76.237709 1373.320435 79.054428 4977.731445 80.054672 6310.191406 81.069931 13897.768555 83.049248 2987.304443 83.085648 5361.208008 84.080917 7981.885254 85.028214 1651.259888 85.064842 7651.97168 85.088493 1298.532715 86.096458 2791.14209 87.044121 7880.841797 88.039459 3338.777344 88.076027 10647.338867 89.054459 2661.778076 89.059692 40084.152344 90.054932 22637.693359 90.063324 1596.779907 91.054115 2101.816895 93.069633 9582.398438 95.049049 1570.404053 95.08548 9332.49707 97.064789 1737.154419 97.101013 2388.3479 99.044067 1348.616211 99.080582 1488.083252 102.067711 5365.283203 105.069809 6952.42334 106.049896 9598.996094 107.048866 2488.556152 107.085434 10279.977539 108.088341 1646.313477 109.101013 10458.243164 111.043777 1711.720459 111.080307 2830.979248 116.071068 1583.775391 117.069763 1933.576782 119.085518 6796.841797 120.080521 2995.900879 121.075203 27932.59375 121.101006 8479.573242 121.577141 2588.391846 123.080482 3246.440674 123.116791 2148.299805 124.07486 2752.20459 125.096115 6570.410156 126.091248 1350.682495 127.076073 1654.607544 131.085373 5201.395508 133.06517 2268.808105 133.085602 15182.419922 133.100952 9497.519531 135.080185 2746.464844 135.116714 8058.602051 136.075165 1742.287354 137.060791 1213.078735 137.096069 2244.769287 143.085495 2638.313721 145.101181 7577.703613 146.1651 1775.089111 147.080215 2128.680664 147.116623 7488.783203 149.096375 5929.070801 149.132782 2597.647461 151.075684 1780.115479 151.111877 2241.206787 155.085663 1826.981201 157.10141 9435.194336 159.116806 8615.975586 161.132492 2664.222168 162.112579 2010.667358 163.111389 2619.72583 166.086945 1558.933716 169.101227 2846.946533 171.116898 3405.391846 172.097504 1715.129517 173.133179 6057.606934 175.11116 3122.204102 177.112564 5507.154785 177.12674 2265.879883 181.102356 2559.961914 183.116669 7861.643066 185.132584 5743.920898 187.112213 2390.5979 187.147446 1834.270142 189.163956 1404.680786 195.116684 2502.654785 197.132416 5597.608398 199.149246 10250.261719 201.163132 2369.46582 202.085663 2069.097412 209.132477 15568.762695 211.148132 6949.321777 213.163086 2941.076172 215.127365 15856.567383 223.149612 2847.280273 225.16391 1765.133301 227.143387 14318.016602 227.178375 2145.557129 229.158264 1920.028198 235.147369 7697.178711 237.163605 2380.729004 241.158264 2648.500732 245.15448 1605.86145 251.181671 1813.711548 253.159058 8923.728516 265.15451 2193.590332 279.174622 3121.115967 317.225952 23454.089844 319.241302 3265.959229 335.236481 43762.027344 336.238953 2986.991699 337.25061 11186.15625 353.248199 15177.832031 354.250549 5288.848145 364.229187 1867.983032 371.258606 6075.564941 372.264862 2017.992676 382.237427 6881.564941 398.244812 1464.869507 400.247406 1813.524292 407.224579 1906.29187 424.233246 2637.202148 424.28009 11204.84668 425.229828 3258.990234 441.320679 23257.732422 442.237488 3223.934326 442.298218 21805.386719 447.347931 5788.947754 459.332031 18086.738281 460.249878 6211.250977 460.314362 8336.951172 461.251129 2234.242676 477.248962 6458.128906 477.343964 23861.0625 478.266327 11339.298828 478.349976 2280.076904 479.269043 13600.988281 END IONS BEGIN IONS TITLE=CCMSLIB00013579486 PEPMASS=479.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Trihydroxylated bile acid - Cholylputrescine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579486 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579486 SCANS=465 53.302139 6490.612305 55.054619 11142.672852 56.049675 6262.383789 63.00988 6163.185059 67.054817 13307.804688 67.786575 6298.086914 69.033943 6978.388672 70.065399 193082.875 72.081032 1478921.0 73.084366 38700.777344 79.054428 8764.675781 81.069916 64458.050781 83.085701 12125.885742 85.064758 36295.0625 89.107315 281880.71875 91.054001 10754.081055 93.069778 31934.568359 95.085358 68893.96875 97.100952 9255.678711 98.060112 15491.404297 99.827103 6562.13623 100.075562 128741.390625 104.106628 16052.334961 105.069611 60040.460938 107.085281 59425.566406 109.101326 32646.679688 109.730881 8305.631836 110.09642 8887.989258 111.081078 10204.737305 112.074608 7567.991699 117.069405 12592.789062 119.085617 60734.699219 119.965584 9599.510742 119.973625 8431.621094 121.101112 49408.648438 121.597977 7409.77832 123.080597 18383.226562 123.11692 9310.884766 125.096024 12256.49707 126.02182 389339.0625 126.091255 117954.492188 128.106842 220281.546875 129.069504 9963.9375 129.110443 10844.794922 129.453781 7420.99707 131.085693 37192.839844 133.101303 52947.972656 135.116531 28666.515625 139.112137 7704.135742 143.085556 31211.941406 143.118378 14156.730469 145.101196 63738.699219 147.116776 72917.476562 149.132797 9145.169922 154.122665 145918.578125 154.212769 8015.844238 155.126328 12748.451172 157.101028 62015.265625 159.117004 115008.929688 161.132416 67655.203125 168.138382 7517.797363 169.101303 11020.614258 171.116806 45177.40625 171.148987 50119.867188 173.13205 33416.261719 175.111923 18183.994141 175.148071 32467.78125 177.12767 8950.128906 183.116669 33936.652344 184.072662 13314.212891 185.131851 55965.761719 187.111389 15615.226562 187.147339 15544.4375 189.127457 31732.494141 189.163727 8409.742188 192.304474 11100.970703 194.153824 17616.726562 195.116333 11129.763672 197.132141 41680.597656 199.148026 120427.351562 200.150391 8069.33252 201.162949 31452.935547 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224.169647 0.0 224.172821 0.0 225.143799 0.0 225.147018 0.0 225.150223 0.0 225.166245 2587.1604 225.182266 0.0 225.185471 0.0 225.188675 0.0 227.121017 0.0 227.124268 0.0 227.127502 0.0 227.130753 0.0 227.146988 6782.46875 227.163223 0.0 227.166473 0.0 227.169724 0.0 227.182709 4632.882324 227.199005 0.0 227.202255 0.0 227.205505 0.0 228.127625 0.0 228.13089 0.0 228.134171 0.0 228.150513 1546.464233 228.163574 0.0 228.166855 0.0 228.17012 0.0 230.07814 0.0 230.081451 0.0 230.084763 0.0 230.098007 2060.8396 230.114548 0.0 230.117859 0.0 230.12117 0.0 237.145477 0.0 237.148941 0.0 237.152405 0.0 237.16626 1585.161011 237.180298 0.0 237.183762 0.0 237.187225 0.0 295.215424 0.0 295.220215 0.0 295.225037 0.0 295.244293 1368.230591 295.258514 0.0 295.263306 0.0 295.268127 0.0 319.203064 0.0 319.208466 0.0 319.213867 0.0 319.219299 0.0 319.240936 11666.974609 319.283905 0.0 319.289307 0.0 319.294708 0.0 320.211273 0.0 320.216705 0.0 320.222137 0.0 320.249329 2495.828857 320.270813 0.0 320.276245 0.0 320.281677 0.0 337.208313 0.0 337.214172 0.0 337.220032 0.0 337.225922 0.0 337.25528 20220.289062 337.297394 0.0 337.303284 0.0 337.309174 0.0 338.215942 0.0 338.221832 0.0 338.227722 0.0 338.257233 8442.134766 338.297424 0.0 338.303345 0.0 338.309235 0.0 361.187469 0.0 361.194 0.0 361.2005 0.0 361.226532 1645.395142 361.252594 0.0 361.259094 0.0 361.265625 0.0 362.192261 0.0 362.198822 0.0 362.205353 0.0 362.231506 1389.067627 362.257751 0.0 362.264282 0.0 362.270813 0.0 385.195099 0.0 385.202271 0.0 385.209442 0.0 385.238129 1352.067505 385.266907 0.0 385.274078 0.0 385.28125 0.0 402.195221 0.0 402.20285 0.0 402.21051 0.0 402.248779 4190.15625 402.27948 0.0 402.28714 0.0 402.2948 0.0 412.226013 0.0 412.233948 0.0 412.241882 0.0 412.249817 0.0 412.281586 35796.113281 412.351654 0.0 412.359589 0.0 412.367523 0.0 413.226715 0.0 413.234711 0.0 413.242676 0.0 413.250641 0.0 413.282501 11140.914062 413.331451 0.0 413.339417 0.0 413.347382 0.0 413.355347 0.0 430.194489 0.0 430.202942 0.0 430.211426 0.0 430.24527 1681.313599 430.304535 7311.818848 430.346863 0.0 430.355347 0.0 430.3638 0.0 447.293304 0.0 447.302277 0.0 447.311249 0.0 447.35611 7035.897461 447.390961 0.0 447.399933 0.0 447.408905 0.0 448.181915 0.0 448.190918 0.0 448.199921 0.0 448.208923 0.0 448.253937 14017.399414 448.30899 0.0 448.317993 0.0 448.326996 0.0 448.335999 0.0 449.20166 0.0 449.210693 0.0 449.219727 0.0 449.264893 6003.854004 449.307587 0.0 449.31662 0.0 449.325653 0.0 465.210693 0.0 465.220215 0.0 465.229736 0.0 465.286835 10441.263672 465.34079 0.0 465.350311 0.0 465.359833 0.0 466.208496 0.0 466.218048 0.0 466.2276 0.0 466.284882 12972.773438 466.347961 0.0 466.357513 0.0 466.367065 0.0 467.151398 0.0 467.16098 0.0 467.170563 0.0 467.218445 5386.600098 467.295105 7051.42041 467.362183 1716.605957 467.400513 0.0 467.410095 0.0 467.419678 0.0 468.293182 0.0 468.302795 0.0 468.312408 0.0 468.350861 1754.150635 468.389313 0.0 468.398926 0.0 468.408569 0.0 500.000305 0.0 500.010925 0.0 500.021515 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579488 PEPMASS=466.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 56.9666; sirius atomic difference: -2C, -5H, 5N, 1O; buddy atomic difference: 1C, -1H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579488 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579488 SCANS=467 75.044746 38588.597656 75.383148 3519.907715 76.039932 16945.972656 76.179558 4055.691895 77.721519 3270.131104 80.025253 5177.713379 81.070305 3960.64624 85.065384 5783.998535 86.060387 5663.004395 86.096939 6050.265137 96.056046 4905.174316 105.07103 4426.394043 109.101151 5824.449219 116.027061 3124.942627 117.070297 3293.414062 118.002991 3480.467529 119.085785 3973.130615 121.101311 3631.691895 123.066467 3338.6521 129.102036 3545.864746 131.0858 5045.092773 133.101395 5925.120605 135.117111 4106.679688 139.382355 3138.900391 143.081192 3217.897461 145.101364 4083.988525 147.116714 4382.963379 157.101181 7260.479492 158.081024 28619.626953 159.116837 9659.211914 163.072708 404627.3125 164.075546 10355.65332 165.088455 82497.796875 171.116653 6272.84082 177.088379 844088.5625 178.09227 34438.105469 179.103592 15360.857422 185.132416 7083.222656 187.147797 5169.728516 191.103912 5967.183594 193.083282 38579.171875 193.119766 12434.760742 195.099121 77347.5 195.117203 6333.006836 197.131973 4377.970215 199.14856 11969.790039 201.164154 8023.681641 207.099014 720577.0 208.10257 40498.773438 209.114548 104461.195312 209.132935 34188.160156 210.116974 5002.164062 210.184479 3470.861572 211.130325 12711.046875 211.148392 9206.935547 213.163467 22021.943359 215.18071 4526.701172 223.09523 7844.354004 223.130142 106515.90625 223.147705 5886.847656 225.109833 31224.029297 225.163361 8591.708008 227.143478 30063.759766 227.17984 12468.932617 229.158295 5840.967285 237.109283 82549.3125 237.16275 6268.233887 238.112061 5589.015625 239.125076 358812.0 240.127502 26549.185547 241.140335 7940.142578 241.195862 10360.394531 243.175766 5098.362305 249.163574 4139.910156 253.140701 234104.796875 254.143295 13888.932617 255.120255 14978.128906 255.175491 5048.147949 267.120422 15425.263672 269.135773 83060.820312 270.136536 4837.500488 271.151764 8642.141602 282.132416 15692.835938 283.151306 332794.0625 284.125397 3970.543213 284.151855 17014.986328 285.166412 25764.390625 293.227844 9610.388672 295.241425 5437.922852 301.162109 53122.078125 304.144287 23030.884766 313.163116 16841.828125 315.177673 46292.222656 319.242126 55322.28125 320.158081 25988.435547 326.15802 11433.970703 329.194672 11248.168945 333.188354 8715.801758 337.252472 114808.101562 342.133026 3215.716309 342.170349 20156.533203 357.165375 14366.853516 359.202515 10737.581055 360.030212 3711.794434 369.167664 9289.899414 377.215485 13652.664062 380.197113 6260.825684 395.295746 7959.352539 399.181824 3510.595947 401.19339 8245.97168 403.205963 6619.505859 412.284882 213422.6875 430.29599 56583.625 433.21759 16483.851562 434.217316 3958.716309 445.217133 16172.84082 448.306305 4990.709473 466.28595 11333.878906 475.225006 4165.243652 477.240417 16123.083008 491.259644 4464.009766 509.263153 3574.73291 519.226318 3888.180908 521.271118 25499.130859 553.294739 12261.770508 563.253662 3596.382568 715.991089 3766.537109 741.702332 3933.02002 END IONS BEGIN IONS TITLE=CCMSLIB00013579489 PEPMASS=466.26 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 56.9685; sirius atomic difference: -3C, -1H, 1N, 5O; buddy atomic difference: 1C, -1H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579489 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579489 SCANS=468 55.018398 1693.2229 55.054741 11234.514648 56.287682 1185.621948 57.034073 3163.183838 59.049648 2321.553223 61.384579 992.586426 61.683086 1017.910767 67.05455 15193.611328 69.033928 12233.850586 69.037117 1373.442017 69.070351 7509.764648 71.049469 6754.317383 73.028793 1295.272949 73.065117 1496.9198 74.096832 2019.970703 76.03965 19586.759766 79.054337 13358.912109 79.65583 1200.013184 81.03344 2133.297607 81.070145 30975.888672 82.073349 2580.57373 83.049416 11760.167969 83.085808 15171.56543 85.028702 1262.222046 85.064949 12083.634766 86.096794 1302.941895 87.044212 1591.350952 89.059692 5337.226562 91.054512 5663.951172 93.069839 19470.154297 95.049294 18259.087891 95.085632 34178.808594 96.088982 2967.581787 97.065041 9970.207031 97.101318 27214.607422 98.068474 1360.392944 98.104652 3100.108643 99.044182 8229.357422 99.080475 6755.023926 101.059853 9262.413086 105.069824 17587.568359 106.073074 1394.210815 107.049004 5516.15332 107.085541 27695.287109 108.089096 6260.989746 109.064896 11374.374023 109.101303 19249.173828 110.104897 2711.180908 111.043968 1881.520508 111.080612 11978.620117 113.059677 1892.720337 113.095505 1734.959839 114.237274 1204.552734 115.075462 2055.670166 117.070183 1760.351562 119.085548 14311.462891 121.064835 3094.216553 121.101418 17549.072266 122.104568 5558.818359 123.04335 1991.282959 123.080429 39211.4375 123.116791 2866.83252 124.083702 5241.936523 125.05954 2530.379883 125.096169 53120.585938 126.022079 36790.730469 126.099373 6529.050781 127.025406 1693.338623 127.075653 6131.314941 127.111542 4709.172363 128.017761 7631.924805 129.054337 2970.918457 131.085449 18432.294922 132.088562 1932.890869 133.065033 5390.628906 133.086151 2807.115234 133.101212 19205.835938 134.104889 2774.294922 135.080429 11865.320312 135.116913 12020.37793 136.083649 1379.881226 136.120148 2759.622803 137.060425 1828.66272 137.096085 5618.238281 139.075424 32000.992188 139.111893 5134.234863 140.068878 1741.278809 140.078522 10654.094727 141.068924 1327.693115 141.090927 11640.081055 143.070572 1369.484131 143.085785 8130.383301 143.106323 4945.337891 145.10141 16033.665039 146.044113 1926.019043 146.104767 1678.522339 147.11734 13861.029297 148.120316 2935.888916 149.059662 2940.356934 149.096191 12729.175781 149.13269 8024.960449 150.13649 1709.895142 151.039398 1428.942261 151.075485 34962.011719 151.111603 4514.14502 152.078979 2386.799316 153.09079 10451.566406 155.070435 2306.722412 155.084747 1713.082397 155.106934 2565.421143 156.07782 1376.524292 157.087799 1577.63208 157.101242 7609.858887 158.081253 11081.905273 159.080963 1810.579712 159.101761 5038.139648 159.116852 16083.512695 160.120819 2982.456543 161.096771 6054.675781 161.132889 12439.838867 162.135773 5305.975586 163.074936 2905.803467 163.111664 6599.279785 163.14859 2576.04541 165.09053 6333.713867 167.070343 18400.466797 167.1064 3133.522217 168.073547 13008.557617 169.086014 11937.44043 169.10054 4719.186035 171.1017 15634.399414 171.116852 10882.709961 172.105774 2380.472412 172.120514 1654.171631 173.096161 1954.504272 173.118454 2344.062988 173.131744 10062.345703 174.136826 1639.658936 175.096985 2276.293701 175.112015 6444.380371 175.148361 8864.720703 176.11554 2178.037354 176.151917 2876.22998 177.0914 2240.523193 177.127731 6488.959961 178.130936 1403.793457 179.069092 1444.040161 179.106552 6218.590332 181.085266 1545.59021 181.100189 2166.989258 181.124313 1311.729248 183.102173 3501.062744 183.116791 5393.397461 184.119324 2132.140869 185.08017 1894.716064 185.096878 1599.481934 185.116974 1659.810669 185.13266 5424.376953 187.096848 7044.023438 187.111725 4719.88623 187.130646 1159.38147 187.147507 4419.970215 188.15152 1718.797241 189.112061 38382.683594 189.127197 4232.990723 189.164703 2515.768311 190.115906 7935.228516 190.166397 2152.001221 191.106354 2585.466553 191.143997 1970.929565 193.122116 2199.065186 195.100739 2224.447754 195.117081 1879.331909 197.13269 2984.316895 199.148285 7286.338867 200.150543 2109.647217 201.1651 9374.541016 202.167068 6542.524414 203.143463 2190.623779 203.179352 2187.156006 207.101746 2420.383301 207.119034 1550.472534 207.137619 1537.707886 208.064209 8232.585938 209.11525 1991.943848 209.133163 10498.435547 210.137344 2098.017822 211.148499 6849.635742 212.151581 2377.056396 213.11171 2301.57666 213.129944 1522.904907 213.164032 8575.379883 214.167236 1595.689819 215.127304 1865.427246 215.180511 8773.946289 216.182632 6773.190918 223.093826 1404.986206 223.148026 1533.937378 224.128403 2988.258789 225.111191 10862.012695 225.163635 2468.992188 226.165771 1428.122192 227.127502 66656.984375 227.179764 2305.646729 228.131454 25080.755859 229.134857 2414.700439 229.158737 3135.640381 230.161026 2069.637695 237.164658 2230.961914 238.574387 1306.089844 239.143066 1928.162231 239.180389 1671.494507 241.106003 2460.372559 241.157867 1548.068726 242.111252 2205.498535 243.12204 14493.799805 243.173889 2593.759766 244.126282 1659.331421 245.138321 60705.375 246.141953 22885.552734 247.145721 2655.572021 248.152023 1521.150024 249.163803 5349.566895 250.169235 1517.028931 251.124176 2555.432129 251.179703 5093.744629 253.196457 4897.452637 254.200851 1551.743408 259.117401 1783.532593 261.132507 8161.23877 265.109192 1288.89502 265.141327 4803.205078 267.17395 7700.588379 268.178619 4675.97998 269.189636 2517.768555 285.185944 2142.516602 287.149292 19117.300781 287.20105 1727.544189 288.153625 2480.638184 295.206238 5140.955566 296.208893 2102.629883 306.90741 1449.835449 315.000854 1387.033569 319.241577 6763.330566 322.261932 4793.841309 325.162659 1787.282593 328.779266 1431.159912 335.236847 2458.433838 336.23999 5337.333984 337.253662 13898.365234 338.256439 2389.179199 339.269012 5257.371582 340.271667 7928.297852 349.161652 2000.34668 351.177124 2811.667969 355.263763 2332.275391 376.269501 1679.569458 383.293854 1538.123657 388.099854 1545.224365 393.27948 1700.655518 395.206238 2030.236938 409.219299 1992.247314 411.28772 5674.286133 412.203796 6652.68457 412.286163 19329.949219 413.217285 25543.582031 413.293701 5296.345703 414.21991 6099.521484 429.290802 2043.769165 430.215485 14208.832031 430.295715 7803.149414 431.227844 31183.882812 432.229462 7824.111328 447.239929 2245.025146 447.348846 9365.936523 465.230469 11242.540039 465.287964 20702.375 466.303192 7395.873535 467.266327 25903.015625 END IONS BEGIN IONS TITLE=CCMSLIB00013579490 PEPMASS=521.399 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 128.0953; sirius atomic difference: 6C, 12H, 2N, 1O; buddy atomic difference: 6C, 12H, 2N, 1O; spectral library match to CCMSLIB00005467947, Lysine conjugated deoxycholic acid putative) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579490 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579490 SCANS=469 79.010117 8548.291016 79.054993 30029.636719 79.136803 6246.200684 81.070595 78988.695312 82.512184 7503.861816 83.086319 17400.044922 84.045433 7675.729004 84.08152 1097550.5 85.065666 21567.867188 86.09697 21451.216797 91.054932 22590.921875 93.070686 47027.398438 95.086197 57886.992188 97.065384 10999.416016 97.101952 23926.652344 99.081039 15680.629883 100.076324 8024.048828 101.1082 23656.189453 105.070404 48661.34375 107.086113 81492.195312 109.101601 66830.585938 111.081039 24634.837891 118.592628 7632.835449 119.085777 73025.914062 121.065109 8863.400391 121.101883 61521.386719 123.080811 32574.667969 123.117264 28705.292969 125.096489 58176.066406 128.070465 112129.328125 129.1026 1088867.625 130.086624 698426.5625 131.08577 31943.947266 133.10141 59389.683594 135.116943 82733.257812 137.060532 8628.662109 137.097015 16757.4375 143.086349 17823.125 145.101288 60025.148438 146.997787 6985.394531 147.113007 693523.0 149.096634 21081.4375 149.132568 66074.476562 151.112549 17376.169922 155.085648 10591.216797 157.101974 32014.484375 159.116821 76769.445312 161.132751 78764.515625 163.112411 15252.686523 163.148849 21157.9375 165.090256 8223.730469 169.101974 27351.132812 171.116455 35185.164062 173.133118 39739.210938 175.112213 23828.476562 175.148621 43928.742188 177.127426 38602.574219 177.16478 11433.288086 179.81543 7350.109375 183.117004 27607.734375 185.132675 58443.949219 187.148621 44839.277344 189.128281 29755.152344 189.164612 24270.835938 190.123444 53958.867188 191.126862 27565.439453 191.143341 19565.496094 197.132996 23619.400391 199.148514 69339.976562 201.164413 53367.996094 203.143204 37420.34375 203.17981 17642.361328 205.158524 12100.649414 208.133423 143653.703125 209.136932 104690.359375 211.148392 88890.835938 213.164078 69571.898438 215.144958 13363.813477 215.179718 105708.40625 217.159119 31414.498047 225.163986 80209.9375 227.143799 10958.594727 227.17955 59208.019531 229.158539 129832.929688 229.193649 39089.648438 231.174774 35827.457031 233.322861 8476.441406 239.179947 58846.027344 241.196259 25960.726562 243.174271 55198.804688 243.211411 17834.521484 245.190872 13075.830078 251.180054 13519.364258 252.327271 7795.295898 255.172104 8619.473633 255.2099 8350.606445 257.190033 21636.771484 265.195892 31901.234375 269.185791 12098.145508 271.204865 8750.674805 279.2117 17205.638672 283.205963 11105.712891 295.242645 23109.466797 297.222107 98320.390625 297.255066 14386.958008 309.221558 9459.347656 311.237427 7213.028809 311.272369 8457.199219 321.258148 325824.5625 323.23291 9352.344727 337.251404 9887.286133 339.268768 319444.25 357.277832 10568.324219 374.306549 28392.384766 387.222229 9938.821289 391.256073 10387.359375 422.342041 37583.078125 431.295105 7981.705078 447.292145 91615.53125 448.296814 172631.984375 449.299622 893626.5 467.314728 8998.574219 467.366119 118488.976562 468.348206 26066.425781 485.374817 1482013.875 503.385345 1512410.5 519.289978 9171.118164 521.32019 1560968.5 521.396362 3836463.25 END IONS BEGIN IONS TITLE=CCMSLIB00013579491 PEPMASS=506.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 113.0848; sirius atomic difference: 6C, 11H, 1N, 1O; buddy atomic difference: 6C, 11H, 1N, 1O; spectral library match to CCMSLIB00006582097, Ile/Leu-DCA; putative explanation: leucine/isoleucine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579491 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579491 SCANS=470 78.335732 7952.79248 79.054535 49674.769531 81.070122 152780.6875 83.085907 31362.214844 85.065025 54795.695312 86.096596 1953114.125 88.112213 16025.356445 91.054283 40124.023438 93.070023 97437.742188 95.085594 144253.65625 95.091431 9572.058594 97.06485 12069.583008 97.095634 5180.183105 97.101288 22836.414062 99.080482 9137.006836 105.069984 109439.382812 107.085594 200721.203125 108.430565 4421.956055 109.065048 7606.29248 109.09391 6930.649414 109.101349 138242.875 111.080429 27132.537109 117.070229 14089.111328 119.085594 155452.53125 121.064468 7631.436523 121.101181 166232.578125 121.385193 6409.172852 123.080299 36660.277344 123.116959 53567.320312 125.096107 71926.539062 128.061691 5982.72168 129.070114 6037.9375 131.085754 73914.390625 132.102005 2690847.5 133.101227 157826.828125 135.116882 272695.90625 137.096283 39733.238281 137.132614 12373.267578 139.112183 10927.638672 140.106888 16305.058594 141.069641 7505.455078 143.085571 43151.414062 145.101349 138484.390625 147.116898 222154.90625 149.096313 46368.0625 149.132675 152806.921875 151.111694 26449.660156 153.127579 7351.928711 155.085709 23512.574219 157.101257 62970.515625 159.117035 197042.609375 161.096176 6929.713867 161.132629 221342.75 163.111832 53626.878906 163.148209 59549.226562 165.127274 10545.283203 167.263931 6182.914551 168.138412 74515.164062 169.101349 51868.378906 170.118286 34531.386719 170.154282 6837.217285 171.116943 70076.0625 173.096268 11289.34668 173.132507 110047.492188 175.111893 45775.4375 175.148209 153221.25 177.127518 123066.039062 177.164062 19559.490234 183.117035 46171.542969 185.132584 123316.25 186.113159 7386.014648 187.111572 10417.042969 187.148407 115801.101562 189.127914 58989.800781 189.144547 5752.598633 189.147751 7724.399414 189.163773 78801.078125 191.143036 77788.828125 191.180374 5151.438477 193.507675 6022.321777 194.154968 10667.540039 197.133057 60613.148438 199.148132 156421.203125 201.126724 8210.895508 201.163971 215750.625 203.143311 130439.398438 203.179474 71272.242188 205.159195 28494.046875 208.168533 6408.075684 209.133865 10880.076172 211.148315 274527.90625 213.163986 180896.90625 214.143936 309639.375 215.144119 27379.164062 215.179642 409134.78125 217.15921 78956.453125 217.194412 52521.125 219.174805 15891.78125 223.147308 8834.814453 223.599487 9204.775391 224.160934 5349.23291 225.163971 210681.46875 227.145096 7971.320801 227.179764 176735.15625 228.160324 28875.570312 229.159241 282681.1875 229.194809 178896.578125 231.174362 92992.132812 237.164474 14605.852539 239.179688 157072.875 240.160141 18624.654297 241.195404 99900.84375 242.175964 15598.858398 243.174667 137386.75 243.211182 98689.132812 245.190445 58621.449219 247.169678 8920.62207 251.179337 39041.828125 253.195969 28070.744141 254.174728 36433.855469 255.174255 9030.338867 255.211014 26141.724609 256.191101 14467.924805 257.190033 90007.648438 259.205322 7793.640137 262.218384 5857.70459 265.195068 66456.132812 266.174927 23069.574219 267.212311 9872.28125 268.190277 26046.408203 269.18988 11565.790039 271.205414 15435.453125 279.211212 51353.945312 280.190826 40370.621094 281.227173 16077.064453 282.207214 19533.705078 283.206207 20550.402344 285.256226 11414.138672 293.226532 18440.197266 294.206116 38509.78125 295.242035 84609.421875 296.221405 5840.772461 297.221771 139011.421875 297.257965 79842.929688 306.206207 22588.472656 306.237701 7169.226562 308.222321 78780.335938 311.239349 7208.727051 311.27243 45592.296875 314.247925 14432.579102 320.221283 25590.876953 321.258026 945227.4375 322.238251 56034.636719 334.237976 80293.375 336.254089 30979.625 337.252594 14466.283203 339.268646 1223653.0 348.254089 49946.53125 350.269653 20030.083984 357.28125 23784.453125 357.590607 5904.933105 360.253357 69074.664062 362.269073 59114.273438 364.284607 10925.289062 374.268433 37043.78125 376.284729 16169.637695 387.259888 6703.55957 388.285461 52204.484375 411.230103 6778.728027 414.301544 6467.884277 424.358002 151725.375 452.352875 76371.617188 470.363342 3824165.75 488.373657 227349.59375 506.383484 16229.544922 527.672485 6712.541992 END IONS BEGIN IONS TITLE=CCMSLIB00013579492 PEPMASS=510.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579492 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579492 SCANS=471 53.463177 10139.945312 53.811527 12196.091797 55.054977 94353.726562 56.387772 11885.800781 57.070553 14604.864258 57.616066 13302.198242 65.021027 13477.47168 67.054924 230417.65625 69.070549 144959.765625 79.050751 25988.279297 79.054832 205296.109375 81.070511 615918.9375 83.049866 18613.857422 83.086105 214853.5625 85.065475 77928.625 91.054535 132919.828125 93.070389 425687.25 95.086037 532498.9375 97.065308 49316.390625 97.101784 124932.054688 99.080582 27362.435547 101.641281 15107.549805 105.070328 391387.1875 107.085922 844038.5625 108.044701 22312.634766 109.065575 15220.890625 109.101547 544891.1875 111.081024 57723.65625 111.117371 37249.175781 117.070251 27808.177734 119.085709 616738.6875 121.064781 15364.318359 121.10144 714765.625 122.853371 16905.572266 123.117126 151818.09375 125.096306 178870.453125 131.085663 162658.203125 133.101273 656749.8125 135.080719 67758.367188 135.116898 939777.0625 136.039383 628265.5625 137.096588 36019.691406 137.132889 43527.480469 143.085587 99163.492188 145.101181 391776.15625 147.116821 769668.0 149.096222 177442.109375 149.132507 676381.375 151.112335 34773.382812 152.034363 62069.71875 153.127441 28996.371094 154.049866 656805.4375 155.08606 49467.792969 157.101578 158681.828125 159.116882 602946.25 161.096283 51895.621094 161.132538 799892.375 163.111801 176720.78125 163.148163 272047.625 169.100876 139631.296875 171.116623 137565.84375 172.32164 14404.636719 173.095871 52884.015625 173.132523 348816.75 174.055069 50893.988281 175.112167 136192.828125 175.148239 425806.28125 177.12735 448995.5625 177.163467 88842.351562 180.029251 89871.828125 183.117249 130451.4375 185.132538 332055.53125 187.113068 73534.8125 187.148087 452883.25 189.127319 180231.703125 189.163651 297189.59375 190.050293 56048.972656 191.143387 176063.671875 191.179901 19794.806641 192.065445 206950.140625 196.124634 22962.410156 197.132156 127625.734375 199.148209 350895.875 201.127136 33345.371094 201.163818 605033.1875 203.143158 395201.03125 203.179352 194476.359375 204.065598 18679.96875 205.158554 107849.234375 208.060593 140703.578125 209.132629 20404.445312 211.148193 669250.375 213.163879 315830.8125 215.147675 102802.492188 215.179489 1005665.125 216.388168 16412.169922 217.158997 177531.9375 217.194077 91029.3125 218.081177 657904.25 220.097519 24374.705078 222.076019 27928.269531 225.163788 435446.21875 227.179352 296362.46875 229.158829 596886.75 229.194366 360070.1875 231.174591 206313.375 232.096405 78635.929688 236.091705 1132358.75 237.164032 27582.662109 239.179382 310087.3125 241.195435 167294.609375 243.174408 289835.15625 243.210632 212578.296875 244.097443 37174.777344 245.190247 110354.140625 246.11232 17854.345703 250.107193 184919.3125 251.181015 44774.449219 253.195419 45855.71875 255.210953 29990.529297 257.189911 189108.96875 258.113953 25338.773438 262.107025 132810.359375 264.123138 42855.566406 265.195343 96766.976562 269.189789 14798.783203 269.227417 21186.03125 272.129395 15626.467773 276.122864 125119.039062 278.138977 61127.132812 279.21051 51734.289062 281.22644 35032.273438 283.204803 32543.789062 285.257233 20551.519531 288.122864 77112.664062 290.138153 148197.875 292.154449 34170.140625 293.227051 24271.121094 295.242188 352463.75 297.221985 162516.5 297.258301 259352.515625 302.138885 93340.492188 304.154755 59014.316406 306.166931 17053.568359 311.238861 32444.839844 311.273834 69075.875 316.152802 78794.554688 318.170593 29212.498047 321.257751 1326365.625 328.154541 59096.484375 330.169739 163886.84375 332.185364 28104.005859 339.26828 1940909.375 342.170624 61625.261719 344.18512 119582.515625 353.90625 16853.695312 356.186188 118589.828125 358.201324 60633.660156 370.201721 82492.640625 372.216827 47658.722656 382.200104 139490.703125 384.215729 100782.203125 386.232727 24729.519531 396.215515 109840.421875 398.231934 29546.3125 410.188263 17137.066406 410.230774 75311.070312 436.245819 29880.988281 447.349823 15220.299805 474.301575 114095.242188 492.310974 3279239.25 493.312347 20711.455078 510.321838 125143.132812 END IONS BEGIN IONS TITLE=CCMSLIB00013579493 PEPMASS=511.39 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 118.09; sirius atomic difference: 3C, 10H, 4N, 1O; buddy atomic difference: 8C, 10H, 2N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579493 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579493 SCANS=472 72.044853 3665.162354 79.054527 6809.433594 81.07019 11377.615234 83.085938 2140.94873 85.065002 3404.440186 91.054588 5351.734375 93.070061 13061.548828 93.59993 1593.291016 95.085602 14442.640625 105.070221 10304.845703 107.085617 16295.495117 109.101471 12061.780273 110.167511 1630.053833 111.080597 3473.176758 115.086807 6392.989746 117.070358 2006.229614 119.085754 14557.389648 120.080841 20982.652344 121.065346 1723.341797 121.101509 12632.251953 122.084282 2688.77124 123.0802 3267.136475 123.116959 3993.377441 125.096321 6669.413574 131.086029 8937.34375 133.101456 12063.886719 135.116714 9797.378906 137.107559 337511.5 143.086044 5883.20166 145.101151 8813.230469 147.117325 10355.887695 149.097031 2472.344727 149.132889 7534.629883 155.085373 3348.774902 157.10144 7655.043457 159.117172 11853.609375 160.099838 1816.656616 161.132278 8142.114258 169.101059 4192.777344 171.117538 7349.374512 173.107605 6510.780762 173.132965 5534.158691 175.14801 3207.400879 177.127609 5280.850098 183.117142 4412.09375 185.13266 5119.999023 187.148346 5528.301758 189.127655 2774.730713 189.164673 2769.415283 197.13208 4038.96582 199.147552 7976.574219 201.13945 4743.582031 201.164124 7084.916504 203.143677 3038.760986 211.14856 13958.304688 213.164215 11127.670898 215.179901 6315.540039 217.158737 1686.435425 219.149689 5378.15625 225.163635 10361.078125 227.180038 5628.027832 229.159531 8027.500488 229.195724 4348.945312 231.174362 3930.532959 239.179703 5185.213379 241.196075 2824.799072 243.174667 4458.458984 257.190613 2613.674316 265.19516 1835.825439 279.21051 2917.266602 297.222656 9073.390625 297.251923 1862.435547 299.259521 2016.418945 307.02832 1867.627319 321.258087 31986.326172 339.268341 35353.636719 392.875061 1671.699341 429.231049 3590.310547 447.245087 3996.395752 457.359558 19958.154297 467.348907 3513.697021 475.368835 122762.296875 478.487152 2118.969727 493.380096 82799.929688 511.329803 13131.449219 511.39798 43595.621094 END IONS BEGIN IONS TITLE=CCMSLIB00013579494 PEPMASS=517.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 124.0633; sirius atomic difference: 6C, 8H, 2N, 1O; buddy atomic difference: 6C, 8H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579494 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579494 SCANS=473 51.831146 3400.917969 55.054535 7833.376953 67.054245 15659.204102 68.049377 10001.99707 69.033424 13392.650391 69.069908 6350.369141 69.801926 4684.380859 70.065163 17604.552734 79.054092 11126.660156 81.069809 36803.664062 83.085526 6866.334473 84.044441 6313.296875 85.064873 7706.041504 86.060081 198340.609375 91.054344 13663.71875 93.070053 25318.988281 95.085648 37767.253906 97.064812 5583.491211 97.101074 4108.42627 98.060127 6209.489258 105.069862 31375.507812 107.085632 43674.121094 109.101074 24884.216797 111.080185 8777.045898 112.039398 12357.616211 112.075653 52820.449219 114.055008 42266.671875 114.091209 4031.512207 117.07 3423.703613 119.085617 32247.234375 121.101097 31704.140625 123.080185 8260.569336 123.116653 13059.086914 124.076248 3626.425293 125.095955 12353.061523 125.608414 3908.958984 126.054916 422369.625 126.560898 3756.131348 131.085403 20970.939453 133.101212 31530.427734 135.116791 33835.90625 137.095459 4565.401367 140.070251 5938.331543 143.081635 376791.78125 145.101456 30699.361328 147.116974 33876.621094 149.095581 5624.183594 149.132523 18167.507812 151.112579 4524.50293 153.126831 4622.387207 155.085495 5831.657227 157.101196 16118.709961 159.116882 44099.625 161.132828 32021.927734 163.111862 4559.298828 163.148804 5299.600098 169.100723 7781.250977 171.116776 12675.029297 173.13269 21453.849609 175.11235 7023.265625 175.148346 14567.486328 177.127411 9485.233398 183.116302 8886.067383 185.133041 27572.548828 187.148529 17398.085938 189.12735 8961.614258 189.163406 8633.279297 191.297165 4200.149902 197.132614 7704.442871 199.147781 21921.318359 201.163712 25304.591797 203.143143 12582.158203 203.179611 6612.908691 205.157196 3622.368652 209.133331 4020.921631 211.148224 36136.316406 213.1633 26726.613281 215.179932 33430.25 220.133316 4133.074707 223.106842 4032.64917 225.123871 27152.480469 225.163361 20776.798828 227.18013 23661.3125 227.571609 4430.643066 229.158371 27783.886719 229.195129 15003.230469 234.149155 6390.259766 239.139374 5190.33252 239.179108 18828.597656 241.194962 10032.091797 243.174042 15286.499023 243.209976 8941.109375 245.189423 6816.250977 248.164307 8179.313965 251.178452 5519.966309 255.210068 6811.180664 257.190063 10276.003906 265.195587 7674.787598 267.169556 3983.575684 279.210358 6674.969238 288.196198 5456.992188 295.242279 59971.863281 297.22113 17392.048828 297.257904 27677.945312 311.235565 3224.031494 311.273682 7988.035645 319.240509 4623.14209 321.258331 132736.28125 321.861328 3838.040527 337.252045 8235.241211 339.268707 178928.34375 352.300842 3791.827637 357.271912 4952.290527 368.29425 70494.164062 396.289795 313095.1875 413.286133 5296.197266 414.297089 34736.796875 459.844116 3904.441406 463.328979 5286.645996 481.342377 255100.59375 499.350525 22093.625 517.2677 54418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00013579495 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 127.0994; sirius atomic difference: 7C, 10H, 1O; buddy atomic difference: 7C, 13H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579495 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579495 SCANS=474 55.054619 2482.937256 58.398899 2110.169189 67.054382 7782.879883 68.407127 8170.777344 69.069832 7651.032227 79.054398 3358.803955 81.069847 16228.475586 83.085388 3856.714844 85.064903 2911.338379 86.096428 188207.28125 88.106232 2402.514404 91.054352 3835.280762 93.070122 10954.371094 95.08567 18769.294922 97.399635 2023.958008 101.518005 2416.950195 104.107117 2373.678955 105.069717 12589.336914 107.085556 22591.013672 109.101166 8758.032227 111.080162 4247.819824 119.085548 11532.639648 121.101212 11608.539062 123.08049 4505.852539 124.999786 4619.050781 125.096535 3044.148193 131.085861 11152.117188 133.101212 12775.857422 135.11673 16841.984375 137.096603 3039.34082 143.085678 4724.901855 145.101669 11072.353516 146.117722 222022.53125 147.11673 13064.767578 147.838303 2267.963135 149.133011 6629.32666 157.101181 5884.720215 159.11705 13266.09375 161.133179 13192.760742 161.144547 2557.887695 169.1017 7096.534668 171.117157 3297.022461 173.132858 6068.880859 175.148193 5817.354492 177.127304 5365.585449 183.116623 5577.346191 184.073288 43729.101562 185.132401 8528.985352 187.148071 5669.141602 189.126755 3464.16748 189.163284 3327.739502 197.131577 4609.958496 199.14798 9862.12793 201.163879 8611.493164 203.143372 6187.232422 203.179443 2316.810791 211.148392 16539.033203 213.164429 12248.87207 215.179901 17264.060547 217.159348 3457.706543 225.163818 11471.400391 227.180252 8447.677734 228.160095 8927.668945 229.158966 16743.09375 229.195175 7416.407715 231.173416 2619.199707 239.179947 9025.415039 241.196411 5044.123047 243.17511 7726.907715 243.210953 4046.447021 244.702881 2369.693359 245.18956 2627.170166 257.19046 5087.451172 279.209961 2920.339111 295.243164 3477.893066 297.065399 2777.98877 297.221619 9066.737305 297.255371 2387.378418 321.258301 51582.449219 339.26889 68228.539062 348.25351 3522.382324 362.266479 2729.615479 424.355682 12488.526367 452.353699 2836.182861 484.37854 106589.0 502.388611 7655.412598 520.331909 4056.141602 END IONS BEGIN IONS TITLE=CCMSLIB00013579496 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 127.0994; sirius atomic difference: 7C, 10H, 1O; buddy atomic difference: 7C, 13H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579496 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579496 SCANS=475 55.054619 2482.937256 58.398899 2110.169189 67.054382 7782.879883 68.407127 8170.777344 69.069832 7651.032227 79.054398 3358.803955 81.069847 16228.475586 83.085388 3856.714844 85.064903 2911.338379 86.096428 188207.28125 88.106232 2402.514404 91.054352 3835.280762 93.070122 10954.371094 95.08567 18769.294922 97.399635 2023.958008 101.518005 2416.950195 104.107117 2373.678955 105.069717 12589.336914 107.085556 22591.013672 109.101166 8758.032227 111.080162 4247.819824 119.085548 11532.639648 121.101212 11608.539062 123.08049 4505.852539 124.999786 4619.050781 125.096535 3044.148193 131.085861 11152.117188 133.101212 12775.857422 135.11673 16841.984375 137.096603 3039.34082 143.085678 4724.901855 145.101669 11072.353516 146.117722 222022.53125 147.11673 13064.767578 147.838303 2267.963135 149.133011 6629.32666 157.101181 5884.720215 159.11705 13266.09375 161.133179 13192.760742 161.144547 2557.887695 169.1017 7096.534668 171.117157 3297.022461 173.132858 6068.880859 175.148193 5817.354492 177.127304 5365.585449 183.116623 5577.346191 184.073288 43729.101562 185.132401 8528.985352 187.148071 5669.141602 189.126755 3464.16748 189.163284 3327.739502 197.131577 4609.958496 199.14798 9862.12793 201.163879 8611.493164 203.143372 6187.232422 203.179443 2316.810791 211.148392 16539.033203 213.164429 12248.87207 215.179901 17264.060547 217.159348 3457.706543 225.163818 11471.400391 227.180252 8447.677734 228.160095 8927.668945 229.158966 16743.09375 229.195175 7416.407715 231.173416 2619.199707 239.179947 9025.415039 241.196411 5044.123047 243.17511 7726.907715 243.210953 4046.447021 244.702881 2369.693359 245.18956 2627.170166 257.19046 5087.451172 279.209961 2920.339111 295.243164 3477.893066 297.065399 2777.98877 297.221619 9066.737305 297.255371 2387.378418 321.258301 51582.449219 339.26889 68228.539062 348.25351 3522.382324 362.266479 2729.615479 424.355682 12488.526367 452.353699 2836.182861 484.37854 106589.0 502.388611 7655.412598 520.331909 4056.141602 END IONS BEGIN IONS TITLE=CCMSLIB00013579497 PEPMASS=521.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 128.0501; sirius atomic difference: 6C, 8H, 3O; buddy atomic difference: 6C, 8H, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579497 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579497 SCANS=476 55.018379 3965.11377 55.054714 16938.681641 57.033951 3678.099609 57.070412 3934.911865 59.049561 5728.841797 62.614792 1311.541992 67.054642 24173.605469 69.033813 7508.49707 69.070152 22028.125 70.065498 3574.030518 71.049461 18764.638672 71.085945 3390.099121 72.081337 1683.217163 73.065262 1725.9198 78.250435 1429.617798 79.054436 16250.848633 81.033752 2653.151855 81.070061 62245.113281 81.074852 2035.395508 82.07357 1791.733398 83.049324 11151.890625 83.060417 1686.921387 83.08564 25465.65625 84.044533 7463.970215 84.080971 5843.826172 85.028625 3680.764893 85.064919 21734.849609 86.005867 3761.853027 86.096451 3397.929443 87.044319 6162.13623 89.05954 3048.091797 91.05439 14291.539062 93.069977 35161.800781 94.073288 2460.291992 95.048973 10911.105469 95.060585 1621.052856 95.085571 49040.359375 96.088913 1601.877319 97.064941 15219.420898 97.101242 13742.032227 99.044037 8488.833008 99.080475 22939.810547 101.059761 7265.708008 101.070908 2989.224365 102.055084 2740.398438 105.069878 26176.539062 107.049232 6390.874512 107.085503 41127.527344 108.080925 2091.408447 108.088379 1872.098267 109.064598 12997.450195 109.101219 33243.0625 110.05957 1804.124146 110.071289 12837.075195 110.104904 2414.714844 111.044022 7586.977051 111.08049 15213.227539 113.059776 9451.203125 113.095802 2046.323975 115.038795 3161.146729 115.075684 2851.459717 117.069679 9184.385742 119.016167 2731.661133 119.085541 35684.800781 120.080353 2394.718994 121.065163 13910.49707 121.101173 37065.410156 123.04229 2106.736328 123.080383 21511.046875 123.116829 12654.290039 124.075928 2207.105713 125.059219 2264.628174 125.096092 26852.552734 126.091728 14734.797852 127.075584 3553.812256 127.111717 6274.742676 129.056259 3131.739258 129.065384 24773.675781 130.049911 25891.089844 130.086517 3176.931885 131.085526 21118.958984 132.065323 6858.089844 133.064835 3800.415771 133.101227 36706.746094 135.080536 17746.082031 135.116699 22831.335938 136.075775 9831.30957 137.059433 6486.049805 137.096085 20597.0 137.132111 2994.456543 139.075577 2912.204102 139.11171 7029.265137 141.052658 1640.120483 141.070969 2514.407959 141.091095 6481.300781 143.070297 11147.492188 143.085602 7746.442871 143.106659 3462.775391 145.064041 1912.580078 145.101089 26450.408203 146.027023 87598.429688 146.104401 2674.273926 147.076447 33564.625 147.116867 26869.857422 149.096039 21353.740234 149.13298 14375.756836 151.075516 8531.657227 151.111725 10702.458984 153.053894 1644.343872 153.090637 5949.741211 155.069916 1758.705078 155.085495 3852.408691 155.106262 7076.895508 156.077133 2083.043701 157.089752 2147.128906 157.101318 22147.388672 159.080826 2236.662842 159.11676 25652.587891 160.04306 2395.408936 161.096268 15267.263672 161.132172 18680.296875 162.136978 1543.071777 163.0746 2254.26123 163.111984 12551.227539 163.148285 7457.352539 165.090622 11288.783203 165.127792 2136.942139 166.317291 1768.71875 167.070145 2332.669189 167.1064 3816.679199 168.101944 3376.610352 169.101196 7371.200684 171.080505 2140.615723 171.116562 16655.375 172.943161 3408.368164 173.096176 7471.728027 173.132431 21372.517578 174.13533 1690.437866 175.097931 1794.504272 175.111664 10991.583008 175.14798 9750.958984 177.091248 3178.050537 177.126938 13140.314453 179.071014 2165.324951 179.106598 6499.432617 179.143753 2317.408203 180.101257 19227.945312 181.103287 2158.362305 181.121231 5317.748535 183.102112 4292.585449 183.117279 12724.660156 185.096436 7793.010742 185.132019 18538.867188 187.111694 6992.61377 187.148239 11202.142578 189.090805 1882.589355 189.11235 4906.555176 189.127792 6846.938965 189.163574 9090.046875 191.106277 3753.647461 191.143265 5998.199219 193.122559 8172.635742 193.158524 2755.563477 195.116196 7617.503906 195.137329 2526.419678 197.132614 11247.539062 199.111343 3935.570557 199.148087 10401.323242 201.127838 9202.946289 201.163788 6439.830566 202.053711 2625.247803 203.104828 1684.072388 203.143082 9220.354492 203.179016 6710.230469 205.122574 3325.178223 205.158783 2635.934814 206.081161 1686.367676 207.118256 3044.434814 207.137589 5308.265625 209.133041 3292.129395 209.152634 1790.718384 211.112854 3065.236816 211.147934 10854.751953 212.074036 2351.982178 213.126801 6996.134277 213.163864 10550.521484 215.143097 10179.482422 215.179108 8072.415039 217.122375 3395.390137 217.159058 5503.290039 219.138184 9783.293945 221.134277 2491.615479 221.153839 7635.717285 223.131531 2764.912598 223.16925 1680.46228 225.128479 2684.121826 225.164001 8963.338867 227.12529 3228.064209 227.145386 5209.516113 227.179123 3627.488281 229.133514 10587.40918 229.158707 6190.086426 231.138123 7865.716309 231.174652 2317.576416 233.153885 6590.993652 235.131454 2525.287109 235.16893 2141.975586 237.145828 2642.020508 237.165558 2789.99707 239.181625 2176.440186 241.122101 2154.658936 241.141983 2204.981201 241.196716 2403.268311 243.137222 3246.647217 243.175034 2201.086914 245.155228 3245.307861 245.188461 1611.629639 247.168671 9558.772461 249.18541 5846.799316 251.143661 2571.861328 253.160019 1726.295532 253.195557 1866.168945 255.174408 2822.404541 259.170349 1994.632812 261.184174 2670.614014 271.170471 2078.114502 272.150238 1725.335083 273.185913 3007.882812 275.20163 2500.327637 277.216095 1836.645996 280.163483 1701.360352 283.206207 1999.613159 283.548218 1925.992554 285.184784 1935.538574 291.197113 2358.044434 293.185944 2587.347412 297.220947 3941.501465 299.202087 1908.719238 301.157288 2297.722168 301.214813 8604.549805 307.203339 2181.575195 311.201965 3484.171143 313.215576 2007.44104 321.256927 9974.922852 329.247009 2775.64502 335.217529 1714.710205 339.267883 15174.03418 341.208923 1930.699463 343.228455 13830.142578 351.232269 2852.615479 355.227051 2169.823242 368.256958 2524.528809 369.24295 3356.031982 386.269104 16112.950195 406.304138 8272.704102 421.311523 2772.985107 431.29657 3863.868408 439.322388 2287.352783 447.347229 10898.630859 448.349609 2958.437988 449.306122 3106.931885 452.311493 2622.694336 467.321228 13279.895508 468.312317 2293.034668 476.350983 1977.622437 485.334595 30676.496094 502.346802 1854.300415 503.3461 21575.962891 504.2771 117504.6875 504.333252 4711.926758 520.361938 15461.732422 521.350037 113779.453125 522.353088 41864.945312 END IONS BEGIN IONS TITLE=CCMSLIB00013579498 PEPMASS=521.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 128.0611; sirius atomic difference: 5C, 8H, 2N, 2O; buddy atomic difference: 5C, 8H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579498 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579498 SCANS=477 79.054726 3931.233398 81.070427 9295.755859 81.699585 3079.210938 83.060555 28481.96875 83.08609 3469.296875 83.559845 2498.725098 84.044594 53822.070312 92.741852 3136.208252 93.070244 5150.515625 95.086113 6847.200195 101.071083 22038.035156 102.055367 7875.1875 105.070183 3961.933594 107.08609 10984.505859 109.101547 9641.964844 115.68203 2963.34668 119.086205 8619.124023 121.101852 8869.004883 123.080421 3789.96167 123.117027 3690.310547 123.685287 2933.576904 125.096603 9326.490234 129.056732 4257.133301 129.065994 180134.484375 130.050034 185706.734375 131.086502 5857.480957 133.101791 8359.224609 135.117432 14483.670898 135.392334 2999.991455 145.102051 5379.387695 147.07663 239553.625 147.11702 8555.089844 149.133408 10737.287109 151.11264 3795.720215 157.101166 3522.907715 159.117493 10826.061523 161.13327 10484.583008 173.133072 6593.351074 175.148346 6919.224609 177.12764 5980.878418 184.060516 5342.66748 185.133621 7085.813477 186.076691 4114.047852 187.149536 8910.943359 189.12764 4662.599609 189.16478 4290.299805 199.149033 13313.680664 201.164627 8910.678711 203.144531 3602.794678 203.180099 3960.161621 211.148697 21388.636719 213.164291 15286.533203 215.180191 17952.832031 225.163834 19463.009766 227.180908 12710.289062 229.158966 19869.888672 229.196609 8947.012695 231.175156 5667.521484 239.180817 13056.975586 243.175705 12705.935547 245.188477 4293.914062 257.190582 5560.663086 265.194641 6535.827148 279.212677 4196.799316 295.243011 9028.504883 297.222839 20992.205078 297.256134 6966.723145 315.428711 2971.991211 321.257812 98017.75 339.268707 164877.28125 349.387268 3411.996826 356.295746 5549.40918 467.326385 18422.833984 468.312225 39092.0 485.338287 347425.1875 503.348846 103247.804688 521.358215 19225.160156 523.676514 3434.877441 END IONS BEGIN IONS TITLE=CCMSLIB00013579499 PEPMASS=523.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579499 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579499 SCANS=478 55.018372 3300.123047 55.054726 20947.986328 56.632988 1512.746704 57.033947 3764.298828 57.070351 3808.746582 57.51244 1477.359619 59.049683 4003.342529 67.054626 30852.166016 68.670494 1576.63562 69.033867 7675.224609 69.070229 27810.072266 71.049492 18445.716797 71.085861 11086.524414 79.054352 23502.15625 80.02298 1799.884277 81.070061 97098.703125 82.073303 3274.936035 83.049194 7113.931152 83.085571 23122.794922 84.044487 48939.929688 85.028389 3062.639893 85.064873 34215.921875 86.096603 12169.051758 87.044205 3977.467773 91.054321 14397.234375 93.069931 44281.746094 95.049164 18058.599609 95.085548 71690.8125 96.088531 4222.964355 97.064903 20172.96875 97.101341 12412.966797 99.043907 8997.369141 99.080429 48788.632812 101.059563 9466.985352 102.054977 59578.050781 103.197227 1626.693237 104.106956 3232.246094 105.06987 26905.568359 107.049019 6459.60791 107.08551 62796.949219 107.658157 1410.171875 108.088997 2650.006348 109.064789 16767.298828 109.101257 55096.535156 109.447365 1582.962524 110.104156 3065.417725 110.676399 1604.377441 111.044067 7760.250977 111.080376 21645.449219 111.116852 2482.9021 113.059547 4084.600342 113.095879 6725.643066 114.091225 1898.294556 115.039322 2006.988892 115.075653 2648.904053 117.069809 8836.598633 117.170334 1540.209351 119.085472 46500.484375 121.064735 10665.06543 121.101227 59205.621094 122.104645 3016.950439 123.041489 15544.708984 123.080498 23651.658203 123.11676 20286.451172 124.075806 2739.707764 125.059853 7602.181641 125.096191 36198.625 127.075272 8791.501953 127.111557 11076.700195 129.054352 3280.015381 129.069778 2655.099365 129.090668 2073.556396 130.049896 129542.851562 131.053329 9281.572266 131.085571 25593.837891 131.171082 1774.500244 132.089539 1748.813477 132.101868 11570.0625 133.06514 2703.128906 133.091736 2846.462158 133.101212 43442.175781 134.104675 3289.887695 135.080215 13652.552734 135.11673 50969.164062 136.120071 6738.675781 137.059921 6613.825195 137.0961 24021.431641 137.132355 2449.141357 139.075226 9127.476562 139.111343 9797.625977 140.068665 2100.414307 141.070129 2190.411621 141.09024 5409.80127 143.070206 9286.214844 143.08522 14147.636719 143.106659 15827.664062 145.101227 42389.867188 146.105164 3152.156006 147.07988 8455.354492 147.116821 40810.617188 148.060425 323506.5 148.120193 2754.877197 149.06456 18190.394531 149.096207 27719.435547 149.132599 28384.574219 150.099243 2235.601807 150.136124 2548.452148 151.074646 3905.271729 151.111816 14181.859375 153.091888 12051.850586 153.128265 2390.074951 155.085449 7655.675781 155.106369 9675.515625 157.101669 19209.683594 159.080627 2804.221191 159.117004 39012.367188 160.119904 6066.438965 161.096024 14496.600586 161.132874 37182.550781 162.135773 3727.991455 163.075272 3061.472412 163.111618 25961.355469 163.148102 10434.385742 165.067734 1747.404297 165.090958 30160.566406 165.127792 6376.845703 167.107132 13447.34082 167.119431 1713.355469 169.100769 12567.22168 171.116913 26278.931641 173.095917 7475.165527 173.13269 29151.074219 174.136536 3232.235107 175.075256 2149.206055 175.098358 2366.996338 175.111237 14626.129883 175.148453 24838.607422 176.151932 2455.524658 177.090927 2933.292725 177.127518 20893.154297 177.163269 3792.182129 179.069977 3599.766602 179.106354 7621.614746 179.143097 7042.911621 180.14653 1849.952148 181.100967 3401.452881 181.121887 2373.814209 183.116714 14613.879883 184.073364 18337.652344 184.095642 1781.129639 185.09639 2285.664062 185.132584 30167.191406 186.075455 3115.013916 186.135681 2113.501953 187.11113 8899.670898 187.147919 19717.433594 189.112228 2432.062012 189.127884 12911.433594 189.163895 16279.048828 191.106079 4055.395508 191.142624 10921.230469 192.145325 2789.216553 193.121628 4154.375977 193.159851 5630.652344 195.1008 2146.404053 195.117264 7133.121094 195.136444 5391.929199 197.093964 1936.658447 197.132706 16498.552734 199.111526 4038.893799 199.147995 24603.132812 200.151306 3668.317383 201.126297 11617.522461 201.163574 25792.189453 202.166534 7456.025879 203.106354 4127.246582 203.143051 24345.980469 203.17952 3759.936035 204.145782 2923.286865 205.121933 11330.483398 205.158875 2665.22583 207.100082 2113.385254 207.138 8300.4375 209.133514 3973.300781 209.152786 3961.584961 211.131058 2551.512695 211.148376 30978.789062 212.151718 7817.328125 213.128098 2968.817139 213.16394 21441.107422 214.166962 7371.087402 215.143158 9309.057617 215.179428 35216.945312 216.181549 5668.643066 217.123596 2992.30127 217.158783 10838.96582 217.194061 2214.987305 219.137894 11406.96582 219.173492 3266.588379 221.153503 16241.100586 223.112686 2099.01709 223.14772 6910.068359 223.167679 2594.321533 225.164246 21954.863281 226.167618 3732.141602 227.144714 4459.549316 227.179718 16109.867188 228.18187 2145.95752 229.12204 2238.714355 229.15834 23125.693359 229.194321 12416.183594 230.102509 18442.724609 230.161545 3849.62207 230.196823 2075.841797 231.103699 2468.895264 231.137833 6263.415039 231.174103 8308.291992 233.153748 3827.302979 235.132675 2288.986572 235.169693 4069.045166 237.147263 3735.620361 239.180893 16835.962891 240.182022 3388.159912 241.159439 3878.997559 241.194427 8882.738281 242.199081 2631.675049 243.174942 13099.334961 243.21019 8564.549805 244.213638 3146.48999 245.153976 2762.816895 245.190277 7126.838379 247.169266 5710.318359 249.183624 14346.125977 251.178635 7101.583496 253.194656 8255.578125 255.174789 2385.617188 255.210434 3187.558105 257.154388 2006.820557 257.189575 12394.966797 259.170074 2697.781738 261.184998 7523.659668 265.195404 6152.514648 271.167572 2517.712158 271.20517 2179.089355 273.184967 2530.071777 275.199371 6857.708008 277.217834 2932.653564 281.189514 1947.981567 283.205261 2337.347656 285.185577 2632.263672 287.200897 1825.408203 289.21698 2932.955566 295.207611 2484.638428 295.237976 4916.868164 296.245361 2093.896973 297.220367 12812.602539 297.253418 2962.898193 298.224335 3175.494629 299.199432 2689.826904 303.199646 2357.069092 311.200562 1894.290161 313.2146 3740.289795 321.223602 2227.567871 321.257202 63300.59375 322.261169 27699.291016 327.230957 2676.197266 331.225525 2168.182617 334.166138 1923.85144 335.192383 1983.556274 339.232147 5788.655762 339.268066 82311.59375 340.27179 37875.074219 341.280731 2401.451904 350.197449 2588.202881 351.253326 7349.34082 353.249451 2464.418457 355.263306 7667.199219 357.27887 6371.406738 361.238617 2445.379395 398.205688 2203.330811 404.243317 2022.536377 407.244202 2281.897461 433.30835 8234.587891 447.348511 17698.707031 448.350494 3314.715088 451.320496 11180.625 468.311981 2995.509033 469.333984 13952.993164 486.321228 163486.84375 487.325867 104026.875 488.32843 3060.80542 504.33551 14691.56543 505.338837 16715.652344 522.3526 30807.216797 523.270996 21301.09375 523.34729 15864.282227 END IONS BEGIN IONS TITLE=CCMSLIB00013579500 PEPMASS=500.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 107.0324; sirius atomic difference: 3C, 9H, 1N, 1O, 1S; buddy atomic difference: 6C, 5H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579500 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579500 SCANS=479 51.869438 1354.567871 52.391823 1419.708862 55.054642 22460.578125 55.868752 1388.629639 56.049854 1723.634399 57.033981 2011.922607 57.070198 7180.835449 59.049442 9119.831055 67.054573 30758.75 68.049683 8478.760742 69.0336 2883.308838 69.070175 31823.435547 70.065491 2190.362793 70.56498 1472.267944 71.049263 2371.243896 71.08593 2950.119629 72.080849 3213.2771 79.054375 22524.458984 79.367996 1553.684448 79.845184 1468.315186 81.070038 91116.09375 82.047737 1475.907227 82.065239 1795.344116 82.07328 7290.465332 82.766762 1867.157593 83.049156 3138.66626 83.085663 31639.072266 84.080864 3552.612061 84.089058 1764.94397 85.06488 24737.722656 86.096329 10352.157227 87.043892 2677.493164 90.054947 21490.134766 91.053864 15754.915039 93.064171 3861.634033 93.069824 59947.515625 94.073471 2104.102783 94.461739 1543.312256 95.049286 6836.579102 95.085526 95137.40625 95.09169 3175.503662 96.08078 99194.679688 96.08757 3828.491943 97.064819 16160.789062 97.084435 7112.585449 97.101212 37689.1875 98.10453 2271.495605 99.043854 2178.608154 99.080658 11836.311523 100.604378 1652.276001 101.059158 1796.894287 102.054878 2552.289307 103.038803 2321.297852 104.107117 2368.37915 105.069916 63219.117188 106.05011 1943.254883 106.065445 1859.534546 106.073128 3532.943115 106.694405 1663.244141 107.049324 2646.493652 107.085526 108852.664062 108.01149 11260.621094 108.080742 7211.747559 108.088905 9461.901367 109.064949 14278.004883 109.101265 82924.4375 110.104507 6860.089844 111.080215 12530.652344 111.11705 2908.117432 115.054932 1633.484253 117.070084 3636.884766 119.085701 73230.203125 120.081329 5649.900391 120.089233 10312.520508 121.064903 9817.092773 121.101318 93972.398438 122.096352 7694.61377 122.104561 9203.447266 123.080353 18361.599609 123.116898 32145.544922 124.075516 2777.93457 124.08416 2019.771729 126.022125 553589.1875 127.025139 9160.150391 127.07486 1932.369629 127.112595 2181.977783 128.017883 17609.529297 128.025848 2014.532959 129.06987 2421.767822 131.085861 38951.03125 132.089462 2285.267334 132.100616 1620.343262 133.065109 1623.90564 133.101364 107061.398438 134.09581 2621.478271 134.104752 10520.526367 135.080933 15762.201172 135.106384 5667.444824 135.116989 141063.859375 136.120331 19898.609375 137.059998 2286.282715 137.096527 15103.960938 137.132584 7065.998535 139.112167 8032.749512 141.091522 2857.336426 142.075378 3829.500732 142.086365 92880.828125 142.097336 3221.759277 143.075562 2335.985596 143.085342 18306.794922 143.106339 2673.803467 145.101318 53019.242188 146.104874 3682.610352 147.080872 6971.754395 147.116943 111086.78125 148.12027 13447.629883 149.096115 28201.09375 149.132523 92438.976562 150.136322 7122.396973 151.075455 2344.945068 151.111969 13268.738281 153.09111 2449.288818 153.127487 6897.630859 154.086533 24139.048828 155.085526 18519.404297 156.08902 2137.215332 157.101379 38164.273438 158.105194 3242.599121 159.080231 3027.378418 159.103699 4163.275391 159.116806 88350.367188 160.120224 10842.691406 161.096588 12020.585938 161.132431 115647.429688 162.13652 13392.786133 163.111679 26926.324219 163.148254 34497.433594 164.038071 1944.306519 164.152039 2000.907471 165.090912 3470.8396 165.12767 3854.255615 166.085892 3709.662354 168.102203 19949.724609 169.100998 34083.722656 170.105698 1906.891235 171.103577 3288.759766 171.116821 28906.410156 172.08728 2054.386719 173.096405 11493.733398 173.118484 3455.713135 173.132614 46598.46875 174.136459 7581.293945 175.111984 22255.732422 175.148209 72937.796875 176.115768 2042.099243 176.151947 10002.881836 177.091064 2346.749756 177.127472 52524.355469 177.163391 14442.311523 178.131027 3501.937988 179.143402 1998.847656 180.033234 3446.068604 180.102081 14370.254883 181.101273 2138.737305 181.123428 2237.263184 183.102707 2444.276367 183.117004 65228.523438 184.120804 10448.87207 185.097275 2354.444336 185.132889 46025.574219 186.136017 3736.050049 187.111984 9936.407227 187.148315 42189.601562 188.151855 4019.41333 189.127441 24340.646484 189.164047 40082.621094 190.13205 2906.986328 190.167816 8572.779297 191.107849 2164.857666 191.143585 24940.726562 191.179459 2781.906738 193.10434 2372.186523 193.122574 2712.009766 194.118256 3558.090332 195.116974 20407.564453 195.134521 2360.699707 196.123001 2059.437744 197.132675 36048.632812 198.136429 2417.121338 199.11293 2934.858154 199.148315 41115.761719 200.152145 7872.633789 201.128296 10718.265625 201.164139 79815.9375 202.167618 13667.637695 203.143204 51552.78125 203.179626 36262.632812 203.198029 2687.584473 204.147232 8352.12793 204.182938 3210.565674 205.159073 10636.097656 206.049393 2847.865723 207.124619 7930.001953 208.064056 126340.414062 208.133286 28229.279297 209.067703 14086.547852 209.132812 39466.097656 210.140076 49278.9375 211.148315 115537.796875 212.152161 19523.830078 213.12912 1975.884033 213.164261 39249.855469 214.168579 3136.722412 215.144012 14426.810547 215.17952 149094.421875 216.18277 27660.054688 217.158997 24202.691406 217.194962 12891.492188 218.162552 2911.020752 218.197861 2622.657715 219.13855 4165.636719 219.174469 2322.947021 221.134369 2280.67749 221.154297 3709.751709 222.079681 15593.984375 223.147827 14700.43457 224.145233 2079.908936 225.163788 51758.40625 226.16713 6590.219238 227.143265 3428.232666 227.179123 25122.994141 228.182007 3296.234619 229.158798 86289.734375 229.194305 58104.984375 229.216461 3079.02832 230.162231 16414.666016 230.197693 15331.291016 231.17392 26898.021484 232.133728 4267.366211 232.177933 3917.531982 234.079803 14094.350586 235.148712 2339.679688 235.1689 2147.118896 236.095596 3938.525879 237.164017 9014.647461 238.164993 2014.064819 239.179688 35225.226562 240.182938 6597.248535 241.158829 2606.050537 241.195145 17748.744141 243.173874 38532.5625 243.210342 46545.730469 244.132751 23920.347656 244.177811 3920.091797 244.214203 8347.691406 245.135437 2164.477783 245.189972 10217.311523 248.094269 13384.841797 249.164093 10569.240234 250.11116 7074.179199 250.173126 1954.283813 251.179306 11823.996094 253.194977 10084.424805 255.210846 2095.61377 257.18985 35677.679688 258.192749 2585.749512 260.094727 14346.558594 262.111389 7530.742676 265.194855 11210.768555 266.191406 8401.930664 267.21167 7730.851074 270.149414 1587.73999 274.111145 15127.46875 275.19931 20018.767578 276.126038 5947.546875 276.202881 3827.205566 279.21051 7460.092285 281.187927 2048.581787 281.22644 2287.199463 282.146912 2659.663818 283.204041 2842.909668 285.256378 2372.36792 288.126038 18072.837891 290.140533 2004.723145 295.242432 7516.071777 297.190674 2775.338867 297.220947 18483.929688 297.256958 20954.101562 298.223602 2666.615479 299.198212 3310.898926 300.125458 3834.276855 301.153717 7136.531738 302.141022 30466.195312 303.142548 2802.326416 311.273041 8574.363281 314.142242 11414.648438 316.157928 18316.072266 317.159698 2461.664795 321.257477 124523.757812 322.260559 39238.027344 324.19577 2631.078125 325.217438 2314.234375 328.157318 33407.390625 329.161499 4101.390137 330.176178 12499.77832 339.268158 238953.984375 340.157623 3447.66748 340.271332 74464.992188 341.274933 7813.147461 342.174377 19319.220703 343.178131 2919.50415 351.232269 2760.123535 352.235077 2098.520996 353.247772 46665.945312 354.173431 27480.9375 354.250702 11592.774414 355.177917 11895.75 355.262054 2141.593994 356.18988 20346.001953 357.193085 2717.181885 357.279694 2507.336182 368.189911 14659.93457 369.193268 2540.189697 370.203644 10773.561523 377.284332 2720.151367 382.204529 29280.796875 383.208466 7937.925781 409.297729 8844.602539 436.322998 3082.603516 437.306763 3797.705078 447.292999 3404.148193 447.348755 22926.494141 448.351624 8290.555664 464.283417 806185.25 465.286926 305077.90625 466.285278 70310.554688 482.332214 49723.082031 483.328674 35940.707031 484.332001 3421.547119 500.337585 1241269.875 501.340546 519157.28125 502.283569 2575.391357 502.345947 71957.078125 END IONS BEGIN IONS TITLE=CCMSLIB00013579501 PEPMASS=524.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Methionine conjugated chenodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579501 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579501 SCANS=480 75.027069 3380.400879 79.054939 38901.589844 81.07058 107828.109375 83.049934 4364.119141 83.086136 30001.205078 84.081329 20941.310547 85.065353 32833.3125 85.084343 4273.313965 85.428032 3460.652344 86.096909 4737.30127 87.026794 11986.561523 87.044754 7155.318359 89.042221 3737.680908 91.054886 27643.619141 92.729599 4424.837402 93.070534 63553.234375 95.04953 11957.529297 95.086159 101948.671875 97.06517 12184.234375 97.101585 19997.537109 99.080864 22151.546875 100.076393 5626.353516 102.055534 30023.056641 104.053391 482480.375 105.070404 66715.6875 106.06884 7647.546875 107.04953 4257.780273 107.079193 7697.343262 107.08606 120157.726562 108.610535 3682.467285 109.064651 8022.240234 109.101578 86041.695312 110.060638 5588.554688 111.080833 20428.65625 116.071098 5744.791992 117.070435 7879.546387 119.085876 88558.570312 121.064995 8578.348633 121.101524 92671.09375 123.044777 4365.745605 123.080902 38281.792969 123.117363 38095.277344 125.096588 59457.269531 129.070053 5130.225098 131.085831 55195.316406 133.032074 399748.375 133.101425 88590.3125 135.080872 9724.766602 135.106918 8823.061523 135.117081 139631.265625 137.060028 10712.1875 137.096634 28786.396484 137.13237 11275.707031 138.091431 5950.257812 139.112137 7231.556641 143.085648 33333.300781 145.10144 80882.023438 147.081223 5467.305176 147.117111 102263.210938 149.096283 30340.300781 149.132797 83811.65625 150.058578 1553168.0 151.111862 30116.757812 153.127472 7558.708496 155.085648 17138.541016 155.106842 4761.438965 156.065628 19435.591797 157.101349 40310.929688 159.117081 119582.085938 161.096176 9740.255859 161.132584 127484.414062 161.33255 4232.881348 161.919342 3755.26001 163.112198 18919.060547 163.148285 31138.962891 165.128296 7066.398926 167.106903 4555.504883 169.101288 38027.082031 171.081238 3888.026367 171.116791 41699.867188 173.096268 6799.979492 173.13269 61145.425781 175.112549 28080.488281 175.148438 68147.664062 177.127777 58688.976562 177.164276 14401.186523 179.76004 5011.25 183.116821 30895.373047 185.132858 71776.898438 186.095108 14607.106445 187.11232 14284.99707 187.148438 64967.875 188.074234 12535.248047 189.127213 37962.53125 189.143326 5241.838867 189.148438 6156.248047 189.163727 39013.207031 191.106888 6155.314453 191.143799 30484.419922 191.178604 4541.489258 193.122543 4983.728027 195.117172 5999.874512 197.132584 41371.027344 199.148514 89060.25 201.127304 6725.600098 201.164001 93612.304688 203.143448 72680.257812 203.179489 42857.46875 205.158813 16426.697266 209.132919 5960.537598 211.148392 170612.578125 213.130997 4431.696777 213.164124 111133.304688 215.143967 16625.263672 215.179688 186591.8125 217.122696 5073.831055 217.159058 36901.160156 217.195511 14081.34375 219.174332 4790.342773 221.154617 5621.493164 225.164108 127447.179688 227.179749 84903.882812 229.159134 139703.96875 229.194672 76412.726562 231.174805 45481.023438 232.100449 79684.554688 235.169998 5412.497559 237.145554 4747.646973 237.165878 9346.833984 239.157532 7524.708008 239.179932 95245.039062 241.195236 55794.386719 243.17485 79369.765625 243.210953 39038.683594 245.190369 23640.197266 246.117188 9139.181641 248.133408 4552.893555 251.179672 23369.824219 253.19548 17344.197266 255.210266 13055.989258 257.190582 62029.800781 258.906952 4438.561523 259.207733 4720.915039 265.195892 34772.644531 267.209869 7701.713379 269.190582 5312.436035 269.226166 4907.889648 272.132477 9036.411133 274.14621 4381.640137 275.20105 6778.412598 277.217041 9790.375977 279.210938 23421.416016 281.225098 9245.447266 283.206451 13645.428711 283.238007 4196.088379 285.220306 4314.256836 286.148529 9003.419922 293.227905 8925.554688 295.243927 39651.347656 297.189941 3583.231934 297.221741 94934.328125 297.258087 33840.324219 298.147186 13634.732422 300.163055 4488.645508 301.216522 4358.241211 311.238007 9730.499023 311.273743 18081.197266 312.162689 9548.507812 314.173981 4810.632812 321.257935 571258.3125 326.179291 19619.529297 330.206177 6708.437988 337.252594 9969.045898 338.178284 5061.298828 339.268677 704615.875 340.193512 18788.457031 352.193695 25211.703125 354.209015 12944.036133 355.263092 11880.132812 357.280426 15586.847656 366.210571 10092.166992 368.225586 6311.026855 378.21106 18685.554688 380.225098 15654.999023 392.226501 17423.388672 394.240967 7440.041992 394.310181 23094.71875 406.241974 14833.947266 412.322784 6160.979492 440.316284 86284.429688 442.31308 27819.578125 458.327271 9312.443359 470.309601 48482.171875 483.345428 17785.923828 488.319916 1646533.625 492.28952 4144.157715 506.328125 126093.53125 524.325806 50791.144531 524.3974 22608.214844 END IONS BEGIN IONS TITLE=CCMSLIB00013579502 PEPMASS=528.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 135.033; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579502 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579502 SCANS=481 71.018127 16874.294922 72.517471 19581.988281 77.039093 22239.416016 79.054565 333742.84375 81.070221 745014.125 83.049492 24177.744141 83.085808 240259.9375 85.064911 71248.359375 91.054352 229680.578125 93.070091 566238.375 95.049217 46260.03125 95.085732 779463.375 97.064301 19526.306641 97.10125 75988.59375 105.070152 557579.375 107.085724 968851.3125 108.044693 55990.652344 109.064804 19317.746094 109.101349 546648.6875 110.060287 25272.458984 111.080528 59786.101562 111.117004 22139.378906 117.069878 72760.773438 119.085754 709123.75 121.101379 710420.6875 125.096527 118098.40625 129.069901 38125.566406 131.085678 301090.34375 133.101395 724997.6875 134.023849 27763.333984 135.080566 66384.96875 135.11705 745198.75 136.039597 702286.25 137.095825 38231.144531 137.132965 20811.583984 143.086044 161423.40625 145.090179 26224.949219 145.10144 489132.46875 147.117035 722965.9375 149.096252 115941.289062 149.132889 521529.28125 151.111816 24154.357422 152.034332 258067.53125 153.166855 18930.177734 154.050262 489109.59375 155.085571 50163.414062 157.10144 185115.71875 159.104187 31906.367188 159.117294 622093.625 161.096619 35361.058594 161.132812 638338.6875 161.146332 40178.503906 163.112228 159581.796875 163.148422 205076.3125 169.101501 171022.328125 171.117279 211634.3125 173.096771 25612.902344 173.132721 392334.15625 174.054855 43725.566406 175.112244 118787.398438 175.148468 344247.5625 177.127838 320799.0 177.164154 80818.164062 180.029526 88814.039062 183.117325 165422.5625 185.132782 344361.375 187.112015 62164.398438 187.148193 399738.9375 189.127457 143683.84375 189.16391 231578.34375 190.049896 56373.160156 191.143295 149683.75 192.065796 150857.4375 196.125687 59473.253906 197.132889 114821.109375 199.148651 229633.25 201.128891 25473.332031 201.164185 497823.4375 203.143478 224956.0 203.180313 114446.4375 205.158875 43161.269531 208.060715 77183.625 209.134079 40023.683594 211.148376 496211.0 213.164551 207510.09375 215.143845 52010.09375 215.180008 740039.4375 217.158737 122193.015625 217.195633 63405.636719 218.08168 721629.375 218.097916 12857.588867 220.097946 29189.462891 223.148834 25225.693359 225.1642 301025.625 227.179626 205914.375 229.159622 379126.03125 229.195221 268773.0625 231.174896 148579.234375 232.097519 75727.375 234.114319 22206.349609 236.0923 919129.0625 239.179855 217495.984375 241.195282 131884.453125 243.174789 189217.03125 243.21138 164790.421875 244.098022 22426.507812 245.190826 75483.882812 246.112534 38454.824219 250.107681 109970.734375 251.177948 29730.703125 257.190308 122648.46875 258.112579 28286.492188 262.107452 105413.929688 264.123535 53194.933594 265.196198 102498.0 276.123383 108655.859375 278.138977 55308.917969 279.211304 31957.662109 283.208069 26759.121094 288.123566 27211.388672 290.139832 100776.09375 292.15451 25438.9375 295.242371 242847.578125 297.22168 104325.953125 297.257935 178190.015625 302.139618 67337.570312 304.155334 37967.015625 311.239899 20175.738281 311.274841 53440.929688 316.154419 52485.742188 321.25824 916711.8125 326.966919 19045.207031 328.15625 30375.957031 330.169708 140083.421875 339.269104 1583570.5 342.171448 36302.511719 344.187561 91071.59375 356.186829 72748.875 357.278656 53020.726562 358.200623 46627.273438 368.188263 21885.753906 370.202698 55662.378906 382.201691 142490.234375 384.216797 75213.148438 396.217072 67721.679688 398.234314 41365.753906 410.233246 73487.914062 474.298889 101055.570312 492.311859 5555669.5 493.31424 48228.460938 510.321594 325017.28125 END IONS BEGIN IONS TITLE=CCMSLIB00013579503 PEPMASS=528.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579503 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579503 SCANS=482 70.277115 1775.758423 75.196732 2060.803955 79.054489 12769.073242 81.070045 33282.730469 83.085777 9324.813477 85.065102 4788.994141 86.096291 4378.689453 91.054375 11161.425781 93.069992 32873.191406 95.085602 34899.914062 97.101212 3492.846924 101.362541 2356.94458 104.107506 3347.024658 105.069893 26394.720703 107.085602 39805.875 109.10128 23711.314453 111.080521 2426.352539 113.83551 2355.268311 117.070099 4247.064453 119.085503 35462.160156 121.101059 33536.9375 123.11689 6484.313965 125.096306 3559.706055 127.61396 2397.602295 131.085526 14041.549805 133.101135 35369.664062 135.116852 36500.394531 136.039261 34135.058594 143.085449 7390.749023 145.101013 21405.505859 147.116821 31486.019531 149.096115 7063.126465 149.132812 28047.949219 152.034515 10369.432617 154.049927 27157.765625 155.084732 4052.209717 157.101074 7931.023438 159.116913 27208.300781 161.132706 29100.716797 163.11171 7493.696289 163.14801 8828.866211 169.10144 6496.883301 171.116943 9181.838867 173.13266 14475.155273 175.112122 3819.344238 175.148041 18776.787109 177.127106 15472.891602 177.164078 3972.67627 180.029877 3770.718994 183.11705 5307.931152 185.132217 16295.537109 187.148178 15304.691406 189.127777 6480.263184 189.164368 6404.54834 190.049225 3181.718994 191.143188 8615.026367 192.065903 5257.865723 197.132355 4404.995117 199.148499 12646.911133 201.163757 21434.384766 203.143112 10206.251953 203.179611 5811.751465 205.158737 3574.368652 208.059631 3486.558105 211.14827 24740.808594 213.16362 14920.674805 215.179459 29725.242188 217.157806 5114.83252 217.195099 4472.049805 218.081223 19815.902344 225.163315 17270.4375 227.179611 11814.476562 229.159012 20137.080078 229.194733 9735.862305 231.174103 6545.144531 232.096512 4187.368652 236.091705 57590.480469 239.17981 7940.619629 241.195572 6670.261719 241.434525 2455.090088 243.174011 9734.823242 243.210907 7526.666992 245.189529 3435.310547 250.107819 6308.730469 253.194931 3241.916992 257.189056 4949.890137 262.107422 4711.161621 264.124146 4707.77002 265.196106 4892.681641 276.122101 3210.455322 278.140808 3881.391357 290.138519 4871.52002 295.241913 9282.285156 297.222473 6854.813477 297.258179 7581.637695 302.140259 2688.467773 311.270966 3056.162598 318.17337 2851.196289 321.257507 43831.820312 328.15448 3185.947021 330.170807 7470.279785 338.254395 2672.182861 339.26825 89039.570312 342.171051 2833.801025 344.188019 3823.27832 356.182861 2921.624512 357.274567 4477.09375 358.203796 3299.146484 369.295502 2893.578125 382.202911 6600.465332 396.215668 4617.959961 410.235382 3023.749268 425.28775 11090.479492 469.313599 262071.125 474.298553 2419.731934 492.310608 275165.375 493.314636 3187.565674 510.320465 20920.183594 528.331726 4642.746094 END IONS BEGIN IONS TITLE=CCMSLIB00013579504 PEPMASS=530.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579504 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579504 SCANS=483 51.015682 1020.99939 55.05476 2749.38501 56.049976 1370.360107 58.065628 1915.253662 59.049625 1582.512817 67.054558 8620.693359 69.033997 1566.616211 69.070175 9681.290039 70.065552 5355.40625 71.049446 2394.067627 72.0811 1602.694092 73.028862 2163.596924 75.026711 1259.687256 79.054268 17044.306641 81.070145 13603.066406 83.049278 1788.235718 83.085518 1559.81543 84.081146 2208.947998 85.064934 3013.724609 86.09655 5652.400391 89.059662 8080.48877 89.862289 1220.707275 91.054184 13983.037109 93.069901 24208.214844 95.049194 2406.079346 95.085617 9330.128906 95.939812 1463.720825 97.064919 2031.995728 101.060135 1528.786377 104.22599 1637.215698 105.069954 13554.515625 107.049294 8614.693359 107.08551 11699.392578 109.064644 8349.330078 109.101013 6595.563965 110.630875 1271.90918 111.055557 1522.955322 114.645638 1292.927124 116.070702 1522.241943 117.069916 10349.759766 119.085579 10688.62207 120.080704 2245.832275 121.064316 2231.586182 121.101097 10110.271484 123.080833 1464.484741 123.116608 1820.52417 125.095818 2648.302002 129.069916 10439.457031 131.085709 9196.162109 133.086258 3036.98584 133.101135 8475.709961 135.080063 2668.051514 135.116959 8946.972656 137.059753 1553.603027 138.021851 24281.648438 142.540573 1372.342041 143.085754 8686.239258 145.101364 8623.34375 147.080658 3114.00293 147.117279 10063.734375 149.05835 1469.084351 149.096466 2480.32666 149.132141 3274.879883 153.011566 20959.382812 155.085358 2730.52002 156.032501 121906.960938 157.101059 7788.512207 159.116699 8772.401367 161.095581 2571.255859 161.132126 10283.998047 163.111984 1917.228882 163.148193 2111.584717 165.127899 1592.382202 169.101349 2142.676025 171.022293 309287.75 171.116699 2244.053711 173.13176 2479.821289 175.11235 2692.083252 175.147858 5287.779785 183.117035 3101.68042 185.132645 2386.064453 187.111481 1726.214233 187.147873 2963.201416 189.127396 2991.423096 189.162689 1566.280762 197.132309 1736.680054 199.147995 2213.093506 201.163437 8121.239258 203.14296 3041.150635 211.14827 11693.650391 213.164001 2800.828125 215.179459 13533.228516 217.194504 1641.083496 225.164291 3026.330078 227.178436 2239.524902 229.159134 8330.773438 229.194611 2967.687256 231.17395 1784.641113 238.074524 10803.829102 239.143311 1835.866455 239.179443 2882.87793 243.173004 3141.334961 243.209427 2340.538818 257.191559 1931.609253 262.668091 1440.812134 291.114777 15627.807617 297.221008 1839.71228 321.257935 16477.449219 339.26825 38493.777344 340.272217 3507.98584 355.448486 1388.084229 358.166321 2621.594727 361.2341 2507.980713 447.347015 1823.88623 461.228485 1599.129761 494.293396 92373.351562 495.230042 7266.649902 495.297394 14008.539062 504.696808 1653.837646 513.169861 2601.016846 513.241638 48658.003906 555.131104 1593.40918 END IONS BEGIN IONS TITLE=CCMSLIB00013579505 PEPMASS=540.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 147.0349; sirius atomic difference: 5C, 9H, 1N, 2O, 1S; buddy atomic difference: 5C, 9H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579505 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579505 SCANS=484 75.027077 52482.734375 75.030838 4087.310059 75.113693 2522.061523 77.789482 2941.842773 79.055267 9817.136719 80.174667 3111.214111 81.034279 4236.881348 81.070587 25437.841797 83.086395 6741.165527 84.081627 7979.393066 85.065605 4220.643066 86.097397 9075.341797 87.044907 5323.879883 91.054916 7185.185547 93.070511 18287.041016 95.061195 16468.789062 95.08606 23462.142578 97.102219 7119.74707 99.045097 4361.401367 99.081459 5029.438965 102.055946 12049.53418 104.108002 10081.816406 105.070297 14822.991211 107.050209 3941.737061 107.085999 19475.675781 109.065674 5101.657715 109.101768 18328.333984 111.081184 6246.983398 116.071495 6988.379883 119.086349 11424.639648 120.0476 3433.622314 120.081688 13791.094727 121.065582 3494.475098 121.101646 19799.597656 123.081528 10938.893555 123.117569 8278.482422 125.000412 4741.333984 125.097015 9530.509766 127.033211 7198.958984 131.016708 3859.350342 131.085953 12799.204102 133.08754 3001.065186 133.101059 15012.453125 135.117065 20986.951172 137.060196 5841.210938 137.096603 6214.554199 137.133133 4407.835938 139.07666 5738.847656 139.112122 9504.530273 143.086334 4982.321777 145.101791 11507.348633 147.116806 15297.841797 148.043655 4446.118164 149.027115 43137.292969 149.097305 9877.914062 149.133652 10023.917969 151.076187 5803.001465 151.112122 7424.498535 153.091797 5408.052734 154.134369 18634.916016 156.065735 20544.001953 157.101852 8357.176758 158.082291 5535.155273 159.117737 14061.378906 161.095886 5130.588867 161.13295 15861.435547 163.112717 3939.372803 163.148987 5808.306641 165.091553 8834.631836 166.053558 386033.78125 171.118057 7851.550781 173.097763 4332.928711 173.118591 4685.662109 173.133896 9222.945312 175.112595 6458.206543 175.148163 5096.540039 177.055283 3636.194092 177.12854 11138.390625 185.133301 7891.381836 187.149292 10485.081055 189.112976 3688.525146 189.128052 4719.370117 189.165054 7535.09375 193.122787 3485.053223 197.133972 9204.038086 198.124649 26177.849609 199.149445 8465.664062 201.165405 11262.295898 203.144775 5540.419434 206.120972 4071.529541 210.114838 3212.365967 211.148743 15264.576172 213.164841 11057.173828 215.180603 12480.901367 217.159729 5303.600098 218.95903 3416.767578 225.164001 14729.166992 227.180756 8959.171875 229.160278 10887.658203 229.195251 3948.285645 231.176025 5154.757812 239.180298 11119.158203 241.195877 5208.518555 243.175491 8943.573242 247.00148 4116.856934 257.22699 4055.451172 266.137512 4948.175293 269.191559 4257.25 275.201233 5949.611816 279.2099 3735.727051 293.213043 10481.879883 294.243042 4086.479736 295.243195 8504.294922 297.222778 15253.274414 321.258484 66359.546875 335.222229 3607.85083 336.22226 6806.101562 337.25058 4132.392578 339.26886 65619.648438 352.217468 3547.611572 355.264801 13729.564453 373.278503 13322.110352 394.312164 4910.883301 398.155823 4618.192383 422.307434 6317.741699 440.316437 126069.953125 447.347015 4724.194336 458.327972 32959.496094 460.348022 5197.271973 468.294312 4711.848145 469.302155 3355.460205 476.335236 4122.02002 481.309052 7877.46875 486.302521 19365.041016 487.307892 4154.497559 496.350067 10186.033203 504.314392 231798.34375 522.324646 81282.007812 523.809692 3964.949951 540.299622 30331.953125 540.364441 147696.25 END IONS BEGIN IONS TITLE=CCMSLIB00013579506 PEPMASS=540.39 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579506 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579506 SCANS=485 55.018299 14065.155273 55.052353 3177.230469 55.054737 45227.238281 56.534214 1473.418213 57.033943 28308.357422 57.070358 28539.835938 57.166351 1518.528198 59.049549 29398.521484 60.081062 1972.887451 62.060577 1801.815552 65.038963 1799.998657 67.054535 82099.71875 68.057869 2688.54541 69.033806 11662.336914 69.070168 67535.835938 70.073631 2561.054688 70.741928 1647.228516 71.049446 34338.46875 71.082169 2818.851562 71.085823 37075.945312 72.08075 2751.499512 74.096649 1795.676758 75.026398 3643.523682 79.05442 60063.058594 79.38269 1726.718384 81.033386 3724.238037 81.070015 161854.453125 82.073418 11077.44043 83.049347 28484.919922 83.080956 2803.197266 83.085655 52051.546875 84.080788 8709.741211 84.088806 2056.775635 85.028534 7314.80957 85.064888 57316.515625 85.101257 19171.994141 85.9245 1951.210083 86.096672 2842.089355 87.044136 34182.339844 91.05423 39975.570312 93.069923 100352.09375 94.073494 2224.901367 95.04921 25027.716797 95.085548 157582.234375 96.088837 8452.021484 97.064873 38217.269531 97.101135 50661.019531 98.104874 2261.674072 99.044067 28166.103516 99.080467 66881.8125 100.083618 3425.15332 101.059753 28503.623047 103.038803 2567.796631 105.069824 64543.417969 106.073402 4116.95752 107.049088 12706.033203 107.085487 105886.453125 108.081673 2019.986938 108.08886 4034.02832 109.064682 35004.273438 109.101158 108249.882812 110.104286 4629.58252 111.044106 27099.291016 111.080444 33196.078125 111.116783 8491.521484 111.172493 1934.013428 113.059555 20184.712891 113.096046 25045.453125 115.038826 7484.634766 115.053001 1774.546997 115.075363 11701.642578 117.069862 26583.980469 119.048912 8368.74707 119.08548 84026.265625 120.080818 62134.351562 120.088631 5759.197266 121.064743 21424.933594 121.101143 94511.523438 122.10437 7296.95166 123.043854 11873.52832 123.080276 35254.761719 123.116608 39862.410156 124.120522 2483.075439 125.059708 21601.748047 125.096062 83947.742188 126.099319 7397.461426 127.075546 19876.519531 127.111755 24714.042969 128.060089 1564.937012 129.054733 13449.107422 129.069931 14901.595703 129.090958 2927.496582 131.070251 2139.562744 131.085419 61987.105469 132.088974 2577.570557 133.064911 12080.549805 133.10112 81768.0 134.104111 2939.526855 135.080368 47966.476562 135.11673 65849.390625 136.075638 115621.929688 136.085846 4116.987305 136.120438 3289.342041 137.059784 11624.448242 137.096039 46334.101562 137.132324 16210.842773 139.075027 16620.722656 139.111832 18507.386719 140.115326 2307.312256 141.054611 2224.159424 141.070404 5620.187012 141.080475 1768.101318 141.091156 13983.460938 141.126999 2444.396484 141.906067 2073.314209 142.026291 12117.242188 143.070236 22693.001953 143.085632 27241.517578 143.106628 23721.830078 145.065201 2317.799072 145.101181 71659.53125 146.103806 4079.437256 147.044525 7421.064453 147.068634 2666.144775 147.079895 23560.246094 147.116714 72645.914062 148.120682 4116.021973 149.059937 2961.268555 149.096085 59568.28125 149.132446 47023.625 150.136414 2053.440918 151.075241 12521.150391 151.111725 38691.863281 151.147964 8225.044922 153.09111 33234.589844 153.126938 7597.967773 155.070923 1885.534546 155.08522 11541.832031 155.106506 39147.996094 157.088379 3308.333496 157.101135 39472.472656 157.122131 7934.27002 159.080383 11702.046875 159.116776 69199.398438 159.136688 1970.120361 160.120239 3576.195801 161.082718 3802.296631 161.095917 26018.896484 161.132553 52504.816406 162.099213 3246.79248 162.112427 59911.351562 162.134857 3853.2146 163.075424 3694.075684 163.111847 41877.882812 163.147903 35890.976562 165.054504 100358.789062 165.06871 3486.646973 165.091049 24730.986328 165.127304 21795.921875 165.164703 3094.410889 166.05748 2185.384277 166.086166 92476.132812 167.070053 3248.616211 167.086288 3470.205566 167.106476 22786.039062 167.143051 2962.329346 168.101288 2502.607422 169.086319 6791.223145 169.101151 29667.970703 169.122498 2381.789795 171.080795 2767.682129 171.102356 4350.772461 171.116638 41011.714844 172.121277 1983.914062 173.095779 14338.759766 173.118057 4878.86377 173.132187 48474.332031 174.13562 2625.846191 175.096375 10457.568359 175.111649 32198.240234 175.147949 44044.152344 176.115753 2485.655029 177.09108 12090.322266 177.127487 26794.65625 177.163696 21438.695312 179.106415 14677.375977 179.143326 9076.919922 180.10144 2507.826416 181.086075 4305.525391 181.101334 9545.970703 181.122284 18978.078125 182.0811 234047.640625 183.08519 4748.845215 183.101364 9874.382812 183.116821 26243.382812 183.131836 2616.136719 183.137131 2195.749023 185.096207 9446.408203 185.132324 44445.105469 186.135513 2529.773438 187.096848 2607.703613 187.111603 18612.494141 187.148132 37633.621094 189.091034 3996.124756 189.111908 18656.310547 189.126511 19117.876953 189.163788 20517.773438 191.106216 10156.40625 191.142532 17966.949219 191.179626 4255.735352 193.105606 3096.986816 193.121841 24307.695312 193.158249 11733.884766 195.100845 6560.556152 195.11673 10501.875977 195.138107 15656.818359 197.095413 2744.968994 197.116516 2092.66626 197.132629 14868.15625 199.111633 11540.422852 199.147812 24274.103516 200.151443 2512.903564 201.126968 21233.931641 201.16362 28072.691406 203.106491 7126.972656 203.14296 32781.8125 203.179596 16637.554688 205.122543 13571.269531 205.158844 19102.728516 207.100754 3100.57251 207.118744 3856.621338 207.136948 16133.609375 207.173187 3310.259277 209.11676 7748.248535 209.132614 7793.772949 209.153671 11780.402344 211.131912 2991.730957 211.148773 28474.322266 213.127365 7477.198242 213.163864 33108.308594 215.105667 2982.967041 215.143311 11050.286133 215.17952 29816.382812 215.488861 1936.69751 217.122681 15292.842773 217.158585 11582.526367 217.195053 8029.384277 219.137772 30570.367188 219.1745 10465.652344 220.142303 2632.674072 221.133514 4991.504395 221.153214 41573.566406 221.189072 3536.331543 223.131088 3042.397461 223.149719 5639.76416 223.167679 16840.423828 225.127136 3828.083984 225.164413 18726.597656 227.124893 23302.894531 227.145309 6537.027832 227.18045 15024.125 228.130569 3503.160156 229.122864 4416.300781 229.159485 31058.960938 229.19458 9504.524414 230.161407 3399.125977 231.138351 4351.633789 231.17482 19301.966797 231.210632 3857.562012 233.11525 2141.35498 233.153778 12189.992188 233.19043 8863.115234 235.131668 9143.762695 235.169601 10311.714844 237.148178 11069.041016 237.166901 5666.914551 237.184616 2895.328125 239.142914 2915.861084 239.163116 10983.879883 239.180801 10548.324219 241.157776 10568.291016 241.19487 11367.629883 243.137909 6867.684082 243.175232 13139.262695 243.210526 10627.158203 245.115692 3353.486572 245.134552 6045.57373 245.153748 12529.301758 245.189941 8807.860352 247.146164 3055.711426 247.168945 50633.425781 247.207245 2528.178223 248.12854 2139.156006 249.146439 4425.877441 249.163788 2529.517822 249.185104 43010.746094 250.188446 2578.328857 251.142136 2612.322266 251.179352 2895.115723 251.200745 28389.875 253.158646 2951.44165 253.195511 7295.703613 255.175186 4234.053223 255.210556 4163.591797 257.153137 3413.680664 257.188965 7412.189941 257.227142 4011.137207 259.167969 13082.461914 259.204895 9716.142578 261.185303 13273.859375 261.220398 7232.939453 263.164062 8187.683594 263.200287 12153.322266 265.180145 9351.345703 266.181244 1971.287476 267.195557 8944.359375 269.190918 3082.341797 269.224518 3645.058838 271.168091 4091.732178 271.204285 4264.951172 273.185028 10787.65918 273.218964 2147.621826 275.200745 12954.126953 277.182251 4320.972168 277.215668 21594.660156 278.219666 2468.171143 279.233826 4073.147217 281.225311 2900.134521 284.173767 2188.245361 285.186401 3657.561035 285.220764 2352.747314 287.199768 7575.144043 291.195953 7436.401855 291.230865 3236.031006 293.213898 2525.300293 297.2211 9419.799805 299.200409 3891.55542 299.233154 3058.650635 300.200592 2182.917969 301.214203 4210.044922 303.197601 3566.6604 303.232239 7194.949219 305.248871 2524.817627 309.219574 2172.964844 311.234192 2397.666016 313.215424 7593.820312 315.198486 2592.555176 315.232117 18590.517578 317.210602 3013.669922 317.24472 3232.31665 319.264465 2408.072754 321.257782 24736.972656 323.236572 3097.865723 323.272614 27173.400391 325.252228 3342.557861 327.231903 9080.433594 329.213318 2973.443115 329.24823 3946.461914 331.226807 3827.484863 331.260223 5464.753418 333.240387 9033.65918 337.215271 3526.340332 338.252045 2461.614746 339.230377 12209.893555 339.268829 26931.548828 341.24707 5073.073242 341.284302 24150.482422 343.227509 3111.881836 343.264679 6671.771484 345.24173 3212.928467 345.279327 7182.565918 349.244141 2716.782471 351.253082 11744.09668 353.246155 3547.716553 355.264038 3411.081543 357.242065 6841.555176 357.27948 13493.016602 359.220642 2709.814209 359.29425 14678.47168 361.236786 3223.715088 363.505402 2204.541504 367.224304 2737.387207 369.238007 2757.05542 370.239838 2642.288086 371.257812 3421.249268 373.23645 7978.992188 375.251099 4200.254883 375.292786 3609.905762 387.25119 3669.082764 405.264038 3428.91333 415.290588 2314.334961 423.326294 4078.200928 433.310364 8200.640625 447.346802 35971.335938 448.349182 8196.486328 449.303619 4032.291504 451.320984 25687.873047 454.606903 2490.439941 459.344635 3009.519287 467.315826 3533.8125 468.319427 4056.351074 469.334045 29195.109375 480.23877 2112.18042 485.326416 3118.996094 486.330688 4060.338135 487.286743 2128.252686 487.343201 48569.992188 488.344391 3327.063721 503.336151 10476.756836 504.345306 46513.570312 505.352264 52515.808594 521.341553 9028.0625 522.356018 31545.515625 523.362244 8195.84082 539.350037 9009.958984 540.357056 10022.948242 541.314758 14443.408203 END IONS BEGIN IONS TITLE=CCMSLIB00013579507 PEPMASS=568.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 175.0308; sirius atomic difference: 6C, 9H, 1N, 3O, 1S; buddy atomic difference: 6C, 9H, 1N, 3O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579507 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579507 SCANS=486 76.320862 2720.833252 81.070244 8891.06543 85.064987 4214.818848 86.990257 4670.022949 90.97683 3835.409912 93.07 6419.925293 95.08567 4264.872559 105.000557 14586.779297 105.069756 3204.314453 107.085602 8294.87207 109.03952 2933.775635 109.101616 7196.723145 119.085625 7108.647461 121.101501 7488.0 125.095764 2872.11084 135.116745 14063.362305 145.102249 3465.053711 147.116989 6118.062988 148.042862 51304.753906 149.132782 5082.220215 158.96405 3305.574707 159.116806 10960.198242 161.132584 9466.873047 167.213989 3119.185791 173.132828 6693.152344 175.147888 5625.121582 177.021896 4315.833008 185.132614 10004.662109 187.14772 3797.560791 189.163712 3838.366455 190.775467 2930.295898 194.04837 169726.90625 199.148834 8209.044922 201.163651 6519.689941 203.143295 5665.907715 211.148346 13185.200195 213.164566 5710.802734 215.179642 17163.458984 217.1595 3566.183105 225.163559 8612.242188 227.180542 9044.611328 229.158478 16155.814453 229.195435 4030.900391 239.180542 7079.313477 241.195633 5123.40625 243.175613 6111.405762 257.190002 5185.430176 274.827545 3088.799316 276.090576 6806.58252 279.212677 3649.800781 297.22113 7985.617188 297.254608 4219.867676 312.202576 4338.519531 321.258575 53195.40625 339.268616 61424.9375 339.664276 2998.116943 532.30957 121818.101562 550.321838 7612.324707 END IONS BEGIN IONS TITLE=CCMSLIB00013579508 PEPMASS=573.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 180.1265; sirius atomic difference: 10C, 16H, 2N, 1O; buddy atomic difference: 10C, 16H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579508 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579508 SCANS=487 59.654102 2192.89624 67.054306 6754.45752 69.034248 2706.838379 69.069954 5509.467285 69.802467 3369.902344 70.065163 4622.209473 71.085762 2617.223633 76.571556 2200.320068 79.054062 8070.049805 81.069962 13975.416016 83.085548 4847.056152 86.060043 118243.195312 86.096436 520914.21875 87.099495 2649.069092 88.112175 34651.152344 91.054268 2756.987793 93.069992 9206.68457 95.085663 9221.257812 97.064857 4635.821289 105.069901 9649.008789 107.085403 14245.167969 109.101364 7843.183594 119.085678 14437.444336 121.101227 10138.370117 123.080437 5145.656738 123.117203 2335.289062 124.112206 6991.338379 125.09626 3534.887939 130.605774 2533.906982 131.085373 6115.302734 132.10231 8615.080078 133.101257 12026.90332 135.116577 14368.147461 137.096191 4175.145508 140.106918 13916.021484 143.085846 6075.043945 145.101364 10041.491211 147.11731 12328.751953 149.132904 5017.196777 151.111969 4402.258789 157.101685 6545.272461 159.116959 17744.265625 160.004028 3808.792969 161.132812 8450.450195 168.102325 7215.97168 168.138199 19530.550781 169.101196 3695.448486 170.117859 42005.019531 170.153564 15579.920898 171.117218 4952.933105 173.132736 7182.262207 175.14801 5782.305664 178.01442 20830.494141 182.117767 12103.335938 183.118332 3899.114502 185.132782 10528.999023 187.1483 8092.149414 189.16423 4856.283203 197.132736 5009.791016 199.144714 47468.53125 199.414337 2725.810303 201.164093 10900.089844 203.143433 3839.348145 203.179306 3583.422363 209.133347 2923.964355 210.186188 2952.332031 211.148758 16310.140625 213.164291 11253.017578 214.990616 7033.09375 215.180481 10486.963867 225.164673 10518.31543 227.14566 3544.108154 227.180344 7619.908691 229.159225 9118.898438 239.179764 5102.951172 241.196365 5115.437012 243.175735 4109.774414 245.189362 2910.371338 253.195404 3217.95459 255.211929 4047.140137 265.195709 5398.910156 295.242706 31105.28125 297.222443 7807.777832 297.25885 10514.210938 311.274017 7201.966797 314.247253 3103.023438 319.24408 7413.625 321.258118 64514.171875 325.61264 2659.394775 337.252197 14167.112305 339.26886 84877.140625 351.726837 2416.505615 357.279968 5906.399414 424.357452 216400.015625 431.199371 4970.528809 438.230164 5960.785156 441.350983 2963.791504 442.367554 39692.8125 452.352295 138348.625 456.23822 5843.909668 457.243713 4370.197754 460.380463 5858.262695 470.362732 64819.933594 488.376862 9256.698242 537.403931 28447.808594 555.414673 9609.520508 END IONS BEGIN IONS TITLE=CCMSLIB00013579509 PEPMASS=505.4 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Dihydroxylated bile acid - Chenodeoxycholyl-N-acetyl-putrescine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579509 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579509 SCANS=488 51.181374 1295.137817 55.05481 2019.776978 58.326466 1279.626953 69.070312 1737.886353 70.065369 3133.061768 72.044739 6453.818359 72.081078 27233.136719 73.337357 1353.289062 74.407753 1505.043579 79.054604 2150.509277 81.070053 7094.348633 83.085869 1990.483398 85.065247 1698.893555 93.069992 3319.523926 95.085541 5724.78125 97.762878 1434.325439 105.070038 3225.184814 107.079308 1640.57666 107.085426 9095.388672 109.101036 6281.13916 112.075661 3785.484375 113.107185 6556.815918 114.091385 189261.546875 119.085526 5462.927246 121.101357 5947.722168 122.868935 1499.290039 123.080505 2626.763428 123.116486 2842.927002 125.096397 4024.680176 126.091576 2074.771484 130.064728 3366.152344 131.117905 300757.0 133.101273 7301.940918 135.11644 9376.310547 136.11264 1635.579224 141.065796 1562.337524 145.101425 3690.783936 147.116959 6046.276367 148.075745 8791.334961 149.096252 1948.21936 149.132812 4859.682617 157.101608 3141.420166 159.116867 7073.729004 161.132614 8315.160156 171.116669 2236.909912 173.132599 3019.088135 175.112381 3337.145264 175.147598 2070.364014 177.127457 2547.697754 182.76738 1468.741455 185.131134 5167.717285 187.148544 2560.003906 189.127167 2340.290039 189.163895 2546.20874 191.142868 2343.185547 197.132355 1663.81604 199.148224 3601.325928 200.090347 2027.985596 201.163544 6314.10791 203.143448 2194.356201 211.148376 9086.605469 213.160538 18615.0625 215.179672 12452.483398 217.160065 1947.399536 225.163925 8028.160156 227.177551 5412.649414 229.15834 8391.785156 229.195312 5163.48584 239.178543 4836.259277 241.133972 3816.274414 241.193405 3122.678223 243.173859 3955.179932 243.211288 3902.708984 253.132782 1938.443726 253.19194 2103.794189 255.209396 2400.817383 257.191345 2298.429688 265.194366 2728.966309 293.221558 1613.759521 295.242554 3408.318848 297.221375 5212.016113 297.256042 2764.690674 307.23703 3180.061523 321.257385 29236.033203 333.252655 2147.152832 339.268402 35277.574219 359.26712 1832.751831 370.187225 2082.17041 388.203003 2377.415283 389.223541 1775.269653 389.892731 1721.095459 409.361816 1936.678955 410.342621 8458.525391 427.368683 5284.644531 451.36734 4222.694336 469.378815 274638.875 470.38382 3153.201416 487.389557 85134.445312 505.325043 6171.641602 505.400177 18062.773438 END IONS BEGIN IONS TITLE=CCMSLIB00013579510 PEPMASS=500.303 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579510 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579510 SCANS=489 51.127281 2532.334229 52.241405 2719.351807 55.054314 10286.961914 57.033512 4405.58252 59.049309 95051.992188 67.054161 16163.551758 68.433098 11276.279297 69.069748 7634.135254 70.029015 2631.248291 73.028145 6713.663086 76.039261 17969.679688 79.054123 12737.039062 81.069778 28545.488281 83.085159 8056.458008 85.064575 8257.363281 87.044014 18002.921875 89.059517 10972.049805 91.054123 7998.8125 93.06987 24575.740234 95.085411 34433.539062 97.100945 3621.437744 97.783516 2462.567627 99.043861 3582.161865 101.059792 6902.467773 105.069717 20530.697266 107.085457 29255.925781 108.011215 3910.029297 109.10099 23490.453125 115.074814 4105.967285 117.090691 29065.109375 119.085243 22577.574219 121.100929 22128.625 123.079643 5684.245605 123.116943 6303.114258 125.095985 6986.925781 126.021713 124773.890625 128.797089 2682.563965 129.090881 4300.555176 131.085114 15189.248047 133.085541 6255.821289 133.100845 16798.267578 135.080322 3526.500732 135.116745 28451.820312 137.095886 6165.541504 143.085388 7955.831543 143.106262 2842.96167 145.101089 16434.050781 147.116821 23783.287109 147.913376 2682.611084 149.096024 6415.647461 149.132278 20470.144531 155.085266 5155.433105 157.101212 9849.500977 158.081024 6724.682617 159.116776 20802.638672 161.132492 22243.591797 163.11116 3427.748779 163.147858 8847.158203 169.100616 9300.274414 171.116516 6725.564453 173.094208 2832.560303 173.133041 11959.9375 175.110397 4281.959473 175.132996 5994.759277 175.147797 11686.801758 177.126923 7744.449707 181.101227 3602.567871 183.116379 11463.360352 185.132263 13606.154297 186.632751 2722.429199 187.110809 2560.732178 187.147934 10583.333008 189.127136 3557.841309 189.162811 5667.293457 191.142471 3996.088135 195.116684 3394.555176 197.131912 8354.807617 199.147644 14385.787109 201.163422 16709.009766 203.142471 13858.18457 203.179611 6814.791504 205.158936 4172.51416 205.676743 2688.392334 208.063568 22485.779297 209.132599 8658.264648 209.367828 2342.689209 209.9841 2757.008057 210.006546 2162.856934 211.147888 22903.046875 213.163361 7989.062012 215.143997 3536.834473 215.179337 34312.855469 217.157745 3630.972412 225.164337 10422.311523 227.143021 8193.626953 227.179535 8066.262207 228.966827 2757.882568 229.158951 22931.412109 229.194626 13206.975586 231.174393 5198.583984 235.148102 3623.036377 237.162903 4170.175293 239.178345 8792.674805 241.194885 4630.358887 243.173569 8945.023438 243.210953 7945.418457 248.095444 3223.827148 253.15863 4388.498535 253.195587 4296.245117 257.189606 5132.585938 260.09613 3475.614746 262.110626 2788.479492 265.193695 3416.183105 274.109192 6053.161133 276.12442 3015.387451 288.124542 5663.29248 297.221527 5378.844727 297.256073 4903.775391 300.124634 4865.558594 302.142731 7014.018066 307.203888 2953.051758 314.142639 4831.690918 316.157532 3665.7229 317.225647 11483.976562 321.258026 35772.511719 328.15451 12129.517578 330.174194 4294.589355 333.223206 3650.860352 335.236664 28131.605469 339.267944 73272.5625 342.173828 4332.001465 347.066864 2673.411865 351.234039 4276.017578 353.247742 3050.705322 354.172577 8396.089844 356.191376 6688.442383 361.210693 3453.058838 368.187164 5153.590332 371.208557 4042.779541 372.216217 2788.299072 379.222351 5117.592285 382.200836 8842.765625 389.205902 13503.321289 410.267792 10885.939453 428.278473 6240.558105 464.283081 200120.5625 500.292236 13367.027344 END IONS BEGIN IONS TITLE=CCMSLIB00013579511 PEPMASS=579.411 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 186.1056; sirius atomic difference: 8C, 14H, 2N, 3O; buddy atomic difference: 13C, 14H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579511 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579511 SCANS=490 79.054482 4237.470703 81.070084 10433.674805 82.176201 2902.557617 93.069901 7137.230469 95.085617 13106.149414 96.287956 3560.158203 97.101074 3142.670654 105.069901 7856.319336 107.085609 16603.759766 109.101349 6473.287598 113.071136 13440.564453 114.054886 15881.318359 115.087044 23818.945312 116.070885 4251.165039 119.085518 9368.827148 121.101265 14666.365234 125.096092 3806.90625 131.085434 4777.944336 133.101257 8627.839844 135.116898 13768.401367 139.76564 3131.268555 141.065948 38521.984375 142.086548 51140.335938 143.085754 4848.586426 145.101456 6335.782227 147.116852 15235.125977 149.132568 9798.262695 152.107056 4241.729004 157.889847 3121.988037 159.076813 66470.445312 159.116592 17113.462891 161.132767 16379.272461 161.843552 3917.91748 163.148102 6624.907227 169.099045 3542.496582 173.13266 5881.603516 175.110779 7074.008301 175.148331 7907.214844 176.886948 3179.623047 177.127594 9400.625 185.132568 5037.931641 186.077057 3732.581787 187.108017 34772.269531 187.14827 9564.290039 188.091629 9735.021484 189.128143 4590.722656 189.163681 4418.004883 191.143372 5751.009277 199.147766 7842.496582 201.16391 14558.123047 203.142609 9632.291016 203.180511 6456.345215 204.063416 11343.638672 205.066101 5428.748047 205.118576 81219.664062 211.147934 14760.96875 213.163956 7562.494629 215.180023 32771.105469 217.1577 5789.643066 217.194748 4303.92334 225.164154 7501.380371 227.178925 10469.527344 229.159668 20163.408203 229.195023 15152.80957 231.174866 6243.777344 239.180267 8944.277344 241.118805 17994.632812 241.195312 4695.079102 243.17421 10857.868164 243.210754 6997.057617 251.218277 3681.027344 257.188385 5695.750977 269.149689 4271.366211 279.209625 3527.745117 287.160645 17532.822266 295.16272 6012.782715 297.222809 7118.128418 297.256409 5809.671387 307.164185 7618.30127 312.142242 4882.337402 321.178589 4605.784668 321.258118 54773.109375 335.195892 5192.391602 339.268921 69364.65625 349.211792 4945.526855 361.213074 5680.699707 386.580536 3553.651123 387.225464 5026.283203 397.275238 4218.952637 398.275665 18877.064453 401.242859 4824.404785 408.327576 27965.912109 469.332214 3674.785156 471.359833 10935.654297 497.338287 233874.34375 515.345032 5565.686035 525.371155 6504.67334 543.379883 295869.375 561.394958 70895.546875 579.348267 245994.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013579512 PEPMASS=465.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579512 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579512 SCANS=491 51.897236 955.0849 55.055031 2423.0896 56.050186 1946.214233 57.070732 1202.141235 59.975609 971.055908 63.026756 957.680054 67.054779 2307.175781 69.070663 7203.118652 70.065392 21402.625 71.049988 6525.536133 72.080986 20708.621094 72.853592 1101.941162 73.342628 1219.667725 74.645081 1158.299805 79.055031 2448.561279 81.069893 19375.064453 83.049492 1120.419312 83.086021 2247.266846 84.081413 1415.320435 85.065636 7024.625488 86.096367 29485.056641 87.056221 1299.14209 87.100395 1595.215454 91.054993 4407.907715 93.069809 10093.405273 95.049721 4250.35498 95.085403 15101.619141 97.06562 7379.946289 99.08036 20314.683594 101.060585 1356.589233 104.054131 2188.337891 105.07103 8015.740723 106.074104 1360.844482 107.049026 8424.140625 107.085609 12475.139648 108.089737 1771.762329 109.066017 6716.780762 109.101242 13799.825195 110.072052 4645.82666 111.04509 1670.177246 111.08107 1698.781616 112.97937 1311.357788 113.060982 2471.142578 113.097252 1057.165771 115.076675 6472.638672 116.071907 5053.929199 117.07045 1606.530762 117.61982 1239.612427 118.079674 1149.745239 118.087494 5606.109375 119.085655 9978.508789 120.080917 19134.109375 121.065788 4496.458496 121.102654 15057.93457 122.105301 1379.070923 123.045013 1605.703003 123.08062 10901.796875 123.118416 5224.433105 125.060852 1473.794556 125.097862 7179.393066 125.92659 1191.707031 126.022041 24261.814453 127.026352 1351.195801 127.076996 1985.922241 127.112663 1786.256348 128.017868 21239.552734 128.027237 5086.885742 129.023102 1281.085571 129.071762 1800.11499 129.094116 1419.958496 129.103378 2730.032471 130.066437 2743.436523 131.087265 8549.325195 132.103317 4541.520508 133.102936 11374.464844 134.106171 1934.157959 135.081757 2482.824707 135.118164 4114.799316 136.076935 1942.879272 137.061371 7764.581543 137.0979 2656.401123 139.076431 1302.611694 141.093002 2781.892334 143.076614 1169.699707 143.087372 6035.973145 143.108582 1353.425781 145.103195 11502.123047 146.106232 1853.151733 147.045456 1183.498291 147.081406 2026.462524 147.106995 1910.753052 147.116806 10824.105469 148.121994 2055.036621 149.097839 7755.096191 149.133759 4232.193848 151.040451 1477.792847 151.112808 2429.24707 153.0923 2650.241211 155.087708 1399.352783 157.101151 8818.40918 159.081833 1692.363647 159.093613 7377.881348 159.116806 12171.685547 161.096802 2660.344238 161.134323 4906.023926 163.11322 2475.058594 163.150116 1347.794434 165.09314 1840.338867 165.128891 1496.556641 167.070816 1475.915894 167.108383 4594.750488 169.076767 1202.10791 169.101715 4085.562012 171.119232 7705.524414 173.097046 1396.929565 173.134415 7455.487793 174.138367 1735.143799 175.11319 2521.718994 175.15007 2715.636475 177.09317 5168.774902 177.129608 1863.674438 178.096848 1696.342285 180.104401 5213.246582 181.101868 1436.780518 183.11937 6186.475098 185.097366 1955.705566 185.121109 1509.865723 185.135315 7678.968262 187.113861 1651.422363 187.150253 5885.072266 188.153976 1653.561768 189.127167 3665.005371 193.124741 2093.282471 195.10318 2374.991943 195.118988 5040.015625 197.1353 7148.125977 199.151978 10618.248047 201.12886 1960.846924 201.165848 1545.403687 203.121201 14675.361328 203.147339 1383.049194 208.065414 2336.071533 209.132416 13420.926758 210.063034 5907.290527 210.139343 6550.768066 211.115585 1841.34668 211.150467 6415.288086 212.153809 2455.280029 213.128555 5746.55127 213.166595 6036.847168 214.169937 2603.551025 215.144806 1493.783691 223.151642 2158.098389 225.109894 2239.202148 225.165955 2843.064697 227.1427 9345.745117 227.181503 6335.578613 228.150497 5351.896484 228.184647 2073.514404 229.159729 2707.003662 237.165497 2658.108154 239.181427 1541.659668 241.160187 1939.944824 241.197952 4170.396973 243.175949 1644.918945 251.120956 11763.371094 251.18277 6119.8125 253.16127 1664.349854 253.198166 6283.500488 267.177673 4639.757324 269.194092 7932.727539 271.209869 7153.361816 272.211578 1564.954956 273.13623 3354.576172 279.118774 4267.794434 281.22702 1702.48291 285.189819 4998.894043 287.199921 26296.117188 288.20755 2850.585449 289.219421 5991.708496 293.215851 2137.670166 297.192993 1451.307861 297.224335 5901.669922 299.23941 1458.624878 305.214783 4567.426758 307.208862 1524.924805 315.236938 8091.240234 319.247101 5520.943848 320.245697 8353.52832 321.251831 4458.951172 325.219574 1687.968018 327.234863 2131.313965 333.246887 2127.748535 337.25174 12582.612305 338.261871 10370.152344 339.260773 10904.796875 340.26767 1925.205322 393.285156 2333.087158 394.289337 1981.710327 395.299194 1552.664429 411.291992 8521.9375 412.294586 1686.454102 413.309418 1560.066772 429.308136 5714.880859 431.320923 4936.890137 447.309906 2385.658936 447.358582 5201.657227 448.359528 2219.99292 464.267609 19888.96875 465.277679 13093.563477 465.334595 2825.75293 END IONS BEGIN IONS TITLE=CCMSLIB00013579513 PEPMASS=448.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Trihydroxylated bile acid (delta mass 39.0483; sirius atomic difference: 3C, 5H, 1N, -1O; buddy atomic difference: 3C, 5H, 1N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579513 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579513 SCANS=492 50.597363 601.240234 51.241489 547.565491 54.90469 743.96875 55.26767 676.885437 56.05006 1227.598022 59.06076 5859.853027 62.165241 737.122192 65.460968 675.789246 67.054611 3796.982666 67.554512 685.435059 69.034058 860.957397 69.070251 1585.299072 74.060402 65497.3125 75.026451 1024.439697 75.063759 1012.9953 75.340576 674.971619 79.054619 3755.648193 81.070152 9762.300781 81.768036 723.082886 83.08577 4177.982422 85.028938 944.717407 85.065018 3844.944336 85.101494 804.577881 86.413658 774.727661 89.464058 681.264709 89.889359 746.441345 91.054512 646.594666 92.052841 1083.975586 93.069893 4799.668457 95.085472 8866.487305 96.969261 689.509888 97.064888 1212.820435 97.101181 1598.02063 105.070282 4031.006836 107.085602 9627.780273 109.101517 10551.580078 110.800285 692.165283 111.080704 1465.305786 113.096565 812.047852 115.039055 972.227844 119.085693 6535.307129 121.101761 8622.249023 123.116798 1088.070312 125.09639 3687.122803 126.022522 1518.063843 126.055405 1640.182007 129.784973 710.222473 131.086319 3719.62085 133.065872 1274.752075 133.101547 7462.209961 135.117416 7433.411621 143.086182 1156.910278 143.768021 790.213013 145.101517 7840.020996 147.117752 6803.342773 149.096466 3483.877441 149.132523 5602.289062 150.136246 989.188538 150.816437 813.889648 151.112015 1280.663574 153.597534 788.081848 156.102341 6435.242188 157.101379 1823.820679 159.117203 7114.562988 161.132217 10050.108398 163.111725 1472.608276 163.148285 1742.768433 165.091843 926.585571 170.118149 1021.220825 171.116959 1666.24707 173.132675 4265.335449 175.112579 1385.585449 175.148697 6653.592285 177.127762 3019.171387 177.164658 1302.634033 183.117279 1608.504028 185.133972 3083.069092 187.148926 4223.792969 189.127884 1255.353027 189.164886 4273.604004 197.133713 1285.560181 199.149551 4775.553223 201.165054 6065.485352 203.142975 1562.212158 203.180069 4829.664551 205.159927 1012.374817 209.132874 1243.694702 211.148239 7672.276367 213.164719 5325.768555 215.142746 878.744629 215.180115 11427.814453 216.183655 1268.536133 217.159256 1330.7677 217.195694 820.034912 222.148804 883.762695 225.164291 5000.199707 226.169113 830.662598 227.179077 4055.752686 229.158325 6113.45459 229.196365 3732.967773 231.175598 1407.937866 239.180771 4889.112793 240.183868 1145.774902 241.195068 1838.912354 243.175598 4373.650879 243.211563 1758.441772 250.180847 1334.327637 251.180359 999.3396 253.195526 875.831116 255.209915 1279.026367 257.189758 1902.958984 262.098389 768.004089 265.196503 901.206787 271.205719 979.425354 276.233246 3781.82251 276.363922 962.795044 279.211792 1866.503906 295.242035 1146.351562 297.222382 3356.332031 297.25885 1476.214478 309.257843 5107.387695 321.256836 15193.680664 322.261505 3049.588623 339.269592 18794.371094 340.272278 6851.178223 355.263397 3395.09668 367.301544 1254.544556 373.272461 1791.381958 374.204498 847.805359 377.282196 1071.041626 391.284149 3463.286133 395.293793 4117.849609 397.310852 7319.640625 412.321808 58648.511719 413.304504 3478.919189 413.326294 14447.165039 415.320953 6913.147949 430.334869 1290.133667 449.252777 8441.871094 449.283386 1382.462036 END IONS BEGIN IONS TITLE=CCMSLIB00013579514 PEPMASS=450.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579514 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579514 SCANS=493 53.864323 1122.311157 55.054794 15822.761719 55.794033 1170.889771 57.034073 3657.823242 57.070351 3311.197998 59.049698 12265.811523 62.903732 1164.218628 67.054634 16246.609375 69.033897 3475.120605 69.070251 18947.169922 71.049431 8304.260742 71.085838 6851.753418 74.276176 1275.604248 76.039665 21515.697266 76.13105 1265.14856 79.054466 10748.073242 81.070084 40072.960938 82.073326 1667.387939 83.049156 6171.783203 83.085602 13542.411133 85.064796 15925.458008 85.101875 1510.29187 87.043777 1891.361206 89.059807 2430.908447 91.054245 3337.404053 93.069954 23271.328125 95.049156 9230.814453 95.085533 38895.855469 96.088669 1571.926514 97.064934 11380.865234 97.101234 25771.650391 99.044067 10726.147461 99.08033 14370.082031 101.060104 5432.692871 105.069763 15615.905273 107.048897 6321.789551 107.085548 34786.15625 108.088867 1941.505249 109.064964 11730.643555 109.101212 30100.074219 110.104286 2861.279297 111.044533 1658.289307 111.080299 11436.827148 113.059891 3193.991943 113.095963 6061.155273 115.075249 1856.157104 117.070114 3203.895752 119.085449 23594.060547 120.089012 1608.035156 121.064606 7216.410156 121.101105 28894.767578 122.104012 2776.948242 123.041748 2516.835449 123.080551 15154.654297 123.116814 9173.014648 124.120415 2503.434814 125.059685 7255.895508 125.096184 37593.582031 127.075256 6443.360352 127.111626 7331.714844 129.054535 3241.022705 129.069534 1817.362671 131.085449 13106.466797 133.064682 3547.072266 133.101028 30435.222656 134.104965 2096.563965 135.080444 13413.036133 135.116684 22304.507812 137.059464 3400.412598 137.096329 8166.210449 137.132278 2862.383545 139.036713 6276.521484 139.074921 2234.403076 139.111862 3002.578125 140.067993 6614.805176 141.0905 1747.519409 143.070435 9126.484375 143.085815 3341.713867 143.106689 2197.02832 145.101059 19167.535156 147.080444 6886.140137 147.116882 28579.074219 148.120117 1627.460205 149.060471 1696.973022 149.096268 10228.685547 149.132355 13401.762695 151.038376 1697.93689 151.075333 7171.495117 151.111526 9565.208984 153.091019 9363.263672 155.086105 2594.401367 157.101349 10575.833984 158.081543 8830.516602 158.095459 3431.759521 159.117157 23054.320312 161.096161 3583.426025 161.132568 23740.542969 162.135468 1721.006836 163.076019 1894.932007 163.112061 9911.857422 163.148453 8605.574219 165.091446 12798.165039 165.127838 2869.325195 167.070587 3043.039795 167.106766 3610.493896 169.101105 6688.268555 171.103088 3326.935791 171.11702 11282.394531 172.121368 1593.196289 173.09549 5127.244629 173.117584 6229.695801 173.132462 16334.758789 175.111893 7371.327637 175.147888 14052.319336 177.090317 1454.894897 177.127441 9851.254883 179.069229 2306.308105 180.101715 3173.767822 181.085037 1913.29248 181.122986 1874.83667 183.102173 2578.779541 183.11731 6622.862793 185.096268 5350.278809 185.117416 1849.658936 185.132065 10552.951172 187.111923 2719.505859 187.148987 9158.561523 189.091553 2517.418457 189.112427 11339.495117 189.127808 4988.833008 189.163879 8013.374023 190.114929 1599.215698 191.107193 2381.581543 191.143127 3128.579102 193.122375 10752.826172 195.100006 9488.448242 195.138229 1998.172119 197.132614 2660.589111 199.096436 15544.375977 199.14859 11663.022461 201.126984 3518.981445 201.1474 3351.673584 201.164078 9515.799805 202.16774 2143.477295 203.107834 1489.228394 203.143005 9357.146484 203.179474 6810.063477 205.123199 2244.129395 207.100586 1676.650024 207.138092 1655.826172 210.112686 1513.938843 211.148773 10785.462891 213.128937 3227.766846 213.1633 9178.538086 215.144913 1994.394775 215.179581 22276.857422 217.10701 2955.865723 217.142258 2878.893555 217.159973 5207.909668 217.195618 1691.16687 221.154129 3307.330811 225.110413 2443.199707 225.164185 8822.330078 227.106918 2345.479492 227.12709 22844.982422 227.179657 2897.320068 228.130615 2055.887207 229.122635 1663.866333 229.159134 9484.209961 229.194992 6543.595703 231.137238 2590.018066 231.174469 6491.213379 235.12973 2496.497559 239.179016 6303.328613 241.194839 6669.243652 243.175125 6048.425781 243.210495 2839.905273 245.137283 3555.811768 245.189926 2723.518799 249.146378 2048.34375 251.179733 2243.317383 253.195465 16217.253906 254.19873 7505.887695 255.21138 7378.291504 257.190369 2874.746582 269.189484 2135.350586 271.17511 2606.727783 271.204803 24762.814453 272.20929 8528.986328 273.169525 3223.169189 273.222046 7514.314941 275.199066 2065.311279 277.21521 1554.689209 278.175293 2170.870605 285.258331 2252.435059 287.200378 7052.10498 288.204193 2513.524902 289.215179 21696.689453 290.212433 35674.074219 291.194885 1993.305908 299.198456 2124.400879 304.189392 2526.457764 308.220947 12246.133789 318.209442 2410.058105 321.25766 14809.87207 325.154083 7897.79834 333.204742 2229.677979 335.219696 6689.566406 337.251648 1746.853394 339.268951 27376.638672 341.197113 1898.497437 355.262848 2456.24292 365.236572 1857.569458 373.274811 3061.690918 377.282928 1660.293945 383.242828 3095.682373 385.316223 1990.293823 395.294922 12172.586914 396.297394 9915.69043 397.270599 1697.080566 413.30777 12918.78418 414.302063 87264.5 415.234833 21504.427734 415.300049 8266.604492 416.242676 2795.046875 431.317017 17990.470703 432.318726 20456.632812 433.252869 2015.483887 447.347656 9800.908203 449.252686 16585.283203 449.334076 8294.810547 450.258331 7293.348145 450.322296 119739.96875 451.223907 11094.87207 451.2677 28657.128906 451.325745 14400.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013579515 PEPMASS=450.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 57.0566; sirius atomic difference: 3C, 7H, 1N; buddy atomic difference: 3C, 7H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579515 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579515 SCANS=494 53.0392 1340.433228 55.018463 2667.699219 55.054718 19688.130859 56.345428 1170.764526 57.034191 1826.984741 57.070522 5198.544434 60.045063 3134.745361 60.523621 1242.252808 67.054474 22897.789062 68.058044 1381.208374 69.034103 1916.896973 69.07019 19406.488281 71.04966 2543.222168 71.086288 8700.395508 71.992477 1464.834717 72.011497 1448.154175 72.081558 2428.19751 75.026955 3303.243896 76.033455 6468.923828 76.035378 9059.21582 76.039459 208735.890625 76.076241 3578.260254 77.043144 3244.908447 79.054474 23717.646484 81.065598 3891.324951 81.069962 95091.109375 82.07383 6160.950684 82.130203 1184.732056 83.0494 4910.230469 83.085564 26871.365234 84.081337 1733.427734 85.028999 3106.620361 85.064774 25248.429688 86.069061 1417.503662 86.097313 6897.142578 89.060654 1409.920898 91.054077 13648.390625 93.069794 52746.917969 94.073891 3251.686035 95.049324 1816.968628 95.085426 94092.03125 96.089561 5932.42041 97.064713 12331.217773 97.10112 27863.929688 98.105377 2712.021484 99.045097 1811.260254 99.081215 9338.243164 101.06044 2416.876709 105.069824 47141.070312 106.074341 2639.619141 107.050369 1532.644287 107.085503 100983.375 108.088905 11544.422852 109.065742 6517.374512 109.101219 83241.867188 110.105644 7299.972168 111.045128 1699.083374 111.080345 12589.302734 111.117935 6668.651367 112.076691 6077.10791 113.060654 2135.386719 113.096931 1955.004517 114.056282 6348.580566 115.039871 2319.845215 115.076241 2158.780029 117.071281 8399.912109 119.085632 70072.453125 120.090302 6406.730469 121.040947 7345.918945 121.065826 2521.841797 121.093124 2902.036377 121.10128 82083.484375 122.105919 10023.28125 123.080627 16890.427734 123.116867 27312.6875 124.121567 2142.012695 125.096313 31501.892578 126.022118 11402.794922 127.076393 1778.922974 127.112869 2363.619629 129.055466 1918.215576 129.071579 6341.511719 130.050858 2105.95459 131.085678 32125.375 132.102829 2455.137695 133.066025 1870.26355 133.101334 71427.117188 134.106064 10153.27832 135.080688 12306.679688 135.107498 4601.95166 135.116928 105553.640625 136.120575 15116.797852 137.061401 3323.11499 137.0961 14496.43457 137.134079 8819.429688 138.092209 4518.507324 139.077225 2129.67627 139.113419 6879.749512 143.087433 15727.729492 143.108749 6457.73291 145.101242 66031.5625 146.106277 9283.567383 147.081238 3719.262695 147.116882 88313.367188 148.121872 9442.353516 149.096054 17064.494141 149.121628 5116.720215 149.132462 76630.96875 150.100616 2078.205811 150.137527 8169.850098 151.111893 13642.049805 151.149811 2036.92334 152.107941 2140.93335 153.042587 2163.133545 153.09259 2067.064209 153.128311 2428.17749 155.087463 8243.994141 155.107788 2168.283691 156.067398 7220.149414 157.100967 25114.134766 158.069305 5520.989746 158.081085 91330.648438 159.086197 2973.693359 159.104324 5143.879883 159.116745 73532.015625 160.120056 12315.588867 161.098053 9205.669922 161.132309 95739.953125 162.137634 8519.150391 163.077072 2379.354248 163.111572 17810.332031 163.148071 28483.625 164.116577 2093.62207 164.15303 2866.51123 165.092987 7898.383301 165.129654 6727.861328 167.073334 1505.137573 167.107925 2118.282471 169.100937 15877.473633 171.116821 29221.837891 172.096786 12458.525391 173.097977 2664.983887 173.132416 44696.078125 174.137466 3553.212891 175.111984 16018.301758 175.148087 56383.414062 176.153671 8244.953125 177.12738 38090.480469 177.164108 11376.868164 178.133636 2457.907715 179.144363 2299.290283 181.104691 2081.883545 181.123672 2469.517334 183.116943 17038.349609 184.099442 6976.089844 185.11792 2177.867432 185.13266 39015.285156 186.113663 5007.630371 186.137619 3356.918213 187.113815 7364.479492 187.148285 42293.890625 188.153687 7778.024902 189.093292 1620.503174 189.128174 18898.431641 189.163864 36065.839844 190.169769 6401.686035 191.14325 20376.634766 191.182541 1654.434448 192.147018 1754.516235 195.119873 6834.344238 195.13884 3634.203613 197.13298 21836.8125 198.115494 11017.765625 198.137863 2590.199219 199.114258 2420.400391 199.148315 40935.59375 200.133286 2454.433105 200.154404 9074.977539 201.129578 3007.537354 201.163971 64901.101562 202.166916 12346.566406 203.110519 1596.225708 203.143265 38465.289062 203.179596 34928.820312 204.148773 3561.654297 204.184875 3409.635498 205.161972 9480.542969 207.138855 1483.23938 209.135773 2701.02124 209.156006 2307.982178 210.112656 12268.996094 211.148285 73100.890625 212.131409 7692.51709 212.154816 14995.65332 213.163803 52774.347656 214.151367 2643.073242 214.170639 12638.78125 215.148087 12673.491211 215.161011 5421.178711 215.179367 123249.742188 216.151321 1705.247803 216.182556 22514.669922 217.159027 22489.990234 217.198334 12023.807617 218.157608 21050.328125 218.200256 2354.595215 219.140472 2542.891113 219.1763 3031.112061 221.156662 2432.601807 223.151031 5369.87793 224.128006 13155.174805 225.163666 42030.792969 226.146881 5044.668945 226.167358 4281.583984 227.146988 3451.734863 227.155273 1821.047974 227.179413 49602.261719 228.185501 9016.50293 229.126694 2145.691162 229.158936 60552.25 229.194351 48179.546875 230.165451 9524.496094 230.201508 9089.285156 231.174316 26032.921875 232.179123 2937.999023 235.171463 2492.425049 237.166565 3432.106445 238.143509 12952.720703 239.180328 30480.201172 240.162979 1594.729736 240.185059 6334.058594 241.194519 34377.523438 242.201874 6885.351562 243.174316 30961.046875 243.209946 36397.519531 244.180618 7844.212891 244.217163 6822.85498 245.190445 11316.541016 246.194061 1720.452759 247.17305 2025.471924 250.146088 2857.207031 251.182556 8147.052246 252.159393 22872.564453 253.195648 15594.504883 254.203415 6125.633789 255.210358 19879.251953 256.217163 2440.636719 257.189392 21725.630859 257.228638 5529.271484 258.196045 2731.10083 258.229797 1986.333252 263.203217 2201.32666 264.16272 3293.474609 265.198364 9532.960938 266.17453 13437.850586 266.202148 2640.599854 267.181061 3565.488037 267.210266 3586.125244 269.193939 6357.089844 271.208771 9063.694336 272.211914 2849.17749 275.203674 2241.196289 278.174103 15883.982422 279.182404 1851.582275 279.213623 6200.503418 280.193756 7609.900391 281.200531 1567.085449 281.229553 3511.967041 283.178162 1602.547607 283.20993 6361.662598 284.210785 1952.316528 287.203522 8069.489258 289.220123 8425.974609 290.177307 2200.398926 290.22226 1819.157471 292.190521 12105.921875 293.196564 2416.100098 294.209564 3125.493896 295.213043 2695.250244 295.240295 10575.874023 296.245972 2038.634033 297.190369 3029.982178 297.225006 15772.397461 297.26123 12982.648438 298.226929 2896.664551 298.263672 2473.234863 301.221832 1860.098145 303.23407 2471.223633 304.190918 22881.410156 306.204529 11843.90625 307.210449 1877.196411 309.223724 1750.480225 311.243011 2247.310059 311.277954 8022.293945 318.205902 10895.262695 320.227997 7951.570801 321.221252 7297.544434 321.256989 134210.546875 322.260986 41066.542969 323.269562 2579.351562 332.2211 11924.365234 333.240021 2170.525635 337.255615 2082.521484 339.22879 8132.333496 339.268097 188235.078125 340.271484 59797.371094 341.281952 6474.424805 355.262421 15450.915039 356.270935 1824.231079 357.2854 6719.519531 373.277771 3294.872314 379.301117 14802.669922 380.306671 3369.540527 381.321014 3523.171631 395.299805 2277.017822 396.30014 8558.326172 397.237274 6032.242188 397.262115 5990.750488 397.31012 181572.09375 398.313477 64308.964844 399.325745 16875.773438 413.309875 2543.46875 414.300232 529148.3125 415.317566 215400.890625 416.323029 43602.058594 417.337036 2611.373291 431.254822 1697.60144 432.310364 16662.070312 433.318115 2664.642334 447.346588 27420.53125 448.356812 3287.915283 450.269989 3170.191162 450.324646 1940.42041 451.277802 6929.580566 END IONS BEGIN IONS TITLE=CCMSLIB00013579516 PEPMASS=450.379 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579516 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579516 SCANS=495 76.039467 41357.621094 79.054382 8694.516602 81.069901 16734.435547 83.085602 4201.521973 85.064888 4661.928223 88.076141 2048.023438 91.054459 2926.959717 93.070045 12617.963867 94.109406 1776.515747 95.085548 18276.869141 97.101128 3415.210449 101.060211 2621.594727 105.069778 10163.951172 107.085312 21017.132812 109.101067 19667.548828 111.080307 2727.521484 112.111343 2470.664795 116.07074 3140.657959 119.085724 9270.918945 121.100899 19501.298828 123.080475 2774.291016 123.116646 3807.610352 125.096405 2503.116211 131.085312 3803.135498 133.100861 20756.082031 135.080658 2323.743896 135.107712 2171.232422 135.116592 20119.824219 137.095825 3811.575928 145.101059 9219.27832 147.116928 19963.306641 149.09642 4425.087891 149.132416 15084.507812 157.102036 2141.638184 158.081161 26698.099609 159.116913 17721.134766 161.132446 29170.236328 163.111465 3788.686768 163.148087 8980.694336 169.100937 3775.560547 171.117691 3148.421387 173.132385 11064.423828 175.11293 2990.352295 175.148529 11935.851562 177.127487 12419.303711 183.116867 4202.166016 185.132523 8890.783203 187.147766 12468.21875 189.127182 4165.78125 189.164124 4486.150879 191.143021 7716.344727 197.132706 3859.388916 198.11235 2696.004883 199.147919 11578.603516 201.163849 21471.417969 203.143372 12937.540039 203.179749 8423.897461 210.112854 2424.093994 211.148041 22219.6875 212.237244 342610.59375 213.163498 12701.748047 215.144669 2336.908447 215.179703 37296.894531 217.159271 3512.023193 224.127991 3015.683594 225.164154 18068.957031 227.178619 14303.323242 229.158936 19104.824219 229.195496 11505.911133 231.174286 4567.037598 239.179153 10148.662109 241.19548 8315.550781 243.173782 13390.250977 243.21077 8631.620117 245.189667 3277.974609 251.178909 2242.401367 252.158691 4118.500488 256.262604 7650.814453 257.188995 9407.885742 264.158295 2946.793701 265.194916 3800.964355 266.174713 3619.655029 270.278351 12550.194336 278.174622 7346.744629 279.209198 2853.301025 280.190765 3280.563477 288.2901 12134.705078 292.190521 2246.422607 295.241882 7109.028809 297.221191 3002.322998 297.25473 3098.535889 304.190186 4656.197754 306.205475 2075.938721 318.204895 3120.162354 321.219269 2887.434082 321.256744 69514.25 321.292145 3342.864502 332.220673 4625.464355 339.268127 89375.078125 340.806213 1966.710449 365.173248 2529.935547 396.288208 4005.022461 414.300018 274038.09375 415.211731 3377.536377 432.309967 4538.957031 447.349182 10168.227539 450.27652 17551.123047 450.379211 367543.53125 END IONS BEGIN IONS TITLE=CCMSLIB00013579517 PEPMASS=453.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579517 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579517 SCANS=496 67.054489 2293.259277 70.753479 1136.098267 76.882896 1186.106934 79.054543 2202.515625 81.069923 6431.630371 83.085457 1850.456299 91.05423 2299.997803 93.069977 3210.794922 94.683701 1074.863159 95.085716 6710.164062 101.071167 1186.888916 105.070274 1875.410278 107.08564 5942.924316 109.101257 7101.073242 111.080284 1665.063599 114.33419 1335.921021 115.075233 2155.571289 115.882393 1121.602417 119.085388 4934.613281 121.101219 2583.858154 124.816574 1318.800049 128.03183 5682.928223 131.085358 2509.550293 133.10112 2860.050781 135.116837 7346.040527 145.101059 1751.109863 147.117142 5062.436523 149.132874 4928.657227 154.989334 1253.281006 159.117416 5430.242676 161.132858 2503.226807 162.794434 1222.446167 163.148148 1672.09082 163.819656 1279.085571 175.110489 1375.583252 175.147919 2216.219727 185.132324 1410.628784 187.147217 1721.331055 195.137543 1847.955444 201.164505 1962.361938 203.178741 1447.147217 209.154587 1514.000488 211.147614 4857.665039 213.164169 1508.030273 215.179565 5808.714355 221.153809 1208.332642 225.164673 1998.451172 229.195053 1864.008423 235.169189 2629.074707 239.180298 1684.033936 243.17482 1401.363647 249.186371 1392.474731 261.183624 5149.780273 275.202332 1931.619751 321.256958 4883.098145 339.269043 6168.126465 355.263885 2158.968994 366.260925 7265.987305 371.294617 33453.242188 372.298035 5007.235352 403.266449 8398.552734 417.24472 1534.990967 432.620728 1348.882202 435.29184 20923.423828 436.294586 2644.264893 453.294098 39962.804688 454.297546 6622.602539 END IONS BEGIN IONS TITLE=CCMSLIB00013579518 PEPMASS=464.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579518 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579518 SCANS=497 51.139416 826.978577 55.018353 1432.840454 55.054863 2615.775879 57.033936 1315.668945 57.070332 1188.03418 59.060848 2039.821533 67.054482 8876.686523 69.033844 1280.626465 69.070229 10200.353516 70.065483 4937.740234 71.049484 2604.802734 71.085999 1321.91394 72.081131 1102.128662 75.026558 1957.369751 79.054466 5781.466309 81.070038 19049.109375 83.049309 5753.089844 83.085762 5809.557129 84.081039 9808.166016 85.064804 6526.378906 86.061005 1087.703369 86.096581 2326.383789 88.076012 1274.43457 90.055237 1780.576904 91.054222 1953.856934 93.069839 12056.357422 95.049088 4635.613281 95.085564 21543.585938 97.065193 2252.465332 97.101364 2621.288574 98.905853 1077.567993 99.043953 1305.321167 99.080406 5601.20166 105.07 12967.929688 107.049973 1470.267578 107.085625 18829.146484 109.064911 5027.758789 109.101219 14320.462891 110.071167 1867.844116 111.044144 1711.532837 111.080322 5893.476074 113.059677 1947.542358 113.095848 4186.846191 114.066536 1311.626587 117.069939 1927.762451 119.085617 11610.296875 121.06485 2171.538818 121.101204 12760.650391 123.043335 1466.791992 123.080368 6554.416504 123.116905 6005.25293 124.083664 1474.338867 125.059357 1577.354004 125.096069 6887.606445 126.022057 21867.398438 128.069839 1369.450806 128.208862 1005.002136 129.054199 1118.367798 131.053024 1321.571167 131.085541 7473.361816 133.101074 14968.741211 135.080215 2643.906006 135.116714 12674.245117 137.059509 1448.290771 137.095779 1313.367432 139.075607 1660.098267 139.11174 2800.879395 141.091156 1857.404907 143.085785 1997.772461 145.10112 18219.513672 147.080475 1800.388184 147.117111 15769.389648 148.12088 1112.630737 149.060699 1684.750488 149.096085 2195.656494 149.132721 9141.180664 150.127716 2575.59668 151.111801 3924.355713 153.090973 2234.766357 155.08519 2499.58374 156.076828 4711.440918 157.08551 1064.871216 157.101624 7603.247559 159.079834 1453.149292 159.116714 14852.228516 160.120529 1330.404297 161.09613 5091.028809 161.132385 12578.836914 163.111389 4471.888184 163.147934 2804.617432 165.091507 1408.985352 166.08638 1377.389526 169.100952 4529.348633 171.116623 8681.275391 173.096909 1764.09668 173.118652 1961.811035 173.132126 10734.049805 175.111984 5248.936523 175.148315 5702.983887 177.126968 2172.450195 179.107483 1616.526123 182.129593 5399.791504 183.116943 4680.318848 185.133347 3751.482666 187.14769 5967.528809 189.126938 4815.115234 189.164307 2142.273438 191.141876 1307.309082 193.086548 1577.524292 195.116791 4938.980469 197.13295 5837.609863 199.148224 7009.910156 201.163437 5132.567383 203.142334 2790.571045 208.064056 4770.153809 209.132446 6017.102539 211.148163 5568.702148 212.150894 1669.474731 213.164093 7750.442383 215.143234 5617.268066 215.179871 7765.554199 217.122467 1397.703979 219.139404 1665.584229 219.174484 5232.44043 223.14827 1672.709839 225.163757 2491.10083 227.17894 2273.764648 229.158615 2473.328857 231.101791 2192.204834 231.138 1633.863525 231.174606 2285.0 237.165939 2076.511475 239.179291 2377.790039 241.195007 1942.583252 243.174423 2794.146729 243.209503 1296.714722 245.153442 1507.512329 249.163925 1661.919434 251.179245 4668.399902 253.195206 6072.972168 255.211853 1902.031128 257.420349 1330.530029 269.18927 5860.271973 271.204926 5257.298828 275.202454 1725.906372 283.240753 1522.667969 285.186279 1711.646729 287.200226 1789.279175 291.212891 4303.958984 297.147705 1304.813599 297.221893 1801.063354 305.2099 1728.314575 311.236633 1314.152588 315.159424 1800.26709 321.256439 4742.437988 333.20578 1835.589355 339.136383 1807.129883 339.180023 1604.833496 339.267975 7071.766113 340.270996 1704.348145 343.192322 1295.936157 355.263763 1621.592651 365.283569 1636.626221 367.30072 2223.521729 393.276794 10411.532227 400.253296 1639.115967 410.311035 1623.522217 411.288757 17367.746094 412.293732 2687.475342 429.299377 10161.730469 445.301453 2566.799072 446.297821 2626.07373 447.351471 2342.757324 463.217682 1921.224243 463.317017 7999.969238 464.274475 15688.599609 464.345764 1818.078613 465.239655 7090.682129 465.285065 5514.883789 465.340118 15309.18457 END IONS BEGIN IONS TITLE=CCMSLIB00013579519 PEPMASS=464.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 71.0378; sirius atomic difference: 3C, 5H, 1N, 1O; buddy atomic difference: 3C, 5H, 1N, 1O; spectral library match to CCMSLIB00006582358, Ala-DCA) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579519 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579519 SCANS=498 79.054443 387919.4375 79.0588 31030.005859 81.070114 973779.3125 83.049484 27862.910156 83.085754 375119.78125 85.064919 330217.90625 89.05986 565115.6875 90.055084 10439296.0 91.054298 243356.125 93.069969 755731.8125 95.0494 83176.335938 95.085632 1094417.5 97.064842 151704.5625 97.101173 133584.03125 98.060753 21729.349609 99.080231 48872.761719 103.054039 19506.902344 105.069923 641100.125 107.085602 1493164.625 109.064987 70557.320312 109.101288 995602.1875 111.080627 207312.34375 111.11705 46016.355469 112.075951 160055.921875 113.09626 23898.640625 114.054886 24230.783203 117.069923 105715.875 119.085648 968499.75 121.064987 27171.226562 121.101265 1227911.5 123.080566 293192.6875 123.116875 349309.0 125.096268 510648.75 126.091385 41810.039062 128.070679 114760.34375 129.070297 37925.71875 131.085587 438711.15625 133.085968 456423.03125 133.101303 1070843.25 135.080521 62696.355469 135.116898 2351695.5 137.096252 215853.171875 137.132629 72310.289062 138.091431 84348.101562 139.111694 62309.996094 140.07074 85352.617188 141.069702 39458.511719 142.451111 19013.554688 143.085785 271134.0625 144.065536 49291.453125 145.101242 832577.5625 147.080643 28143.408203 147.116974 1195939.375 149.096313 275325.78125 149.13266 1110065.125 151.098801 115033.648438 151.11145 173758.546875 151.14859 21910.875 152.107361 67711.101562 153.088181 19011.197266 153.127472 176516.140625 154.086441 20213.423828 155.085236 101822.125 156.065475 51722.609375 157.101212 431273.25 158.081573 20786.791016 159.11702 1212379.625 161.096237 89828.164062 161.132675 1307050.375 163.111938 299183.65625 163.14827 342413.40625 164.106461 23897.816406 165.127594 61740.324219 166.086243 25487.082031 166.122711 35298.496094 167.143631 23465.109375 169.101379 312141.0625 170.067734 29145.931641 170.081512 355799.03125 171.116974 404070.6875 171.131592 13943.253906 172.09697 1523233.875 173.096069 59296.667969 173.132629 688758.0 175.112091 273852.3125 175.148376 815916.8125 177.112442 63075.679688 177.127396 742212.75 177.163239 131351.296875 179.143875 50089.910156 180.101746 40865.515625 181.102173 31964.341797 183.116684 268050.375 184.097397 21895.775391 185.132721 763018.4375 186.112854 215320.140625 187.112686 115828.375 187.148285 717685.1875 189.127579 347546.34375 189.163834 514502.15625 191.14325 432050.3125 191.160446 30920.919922 191.164062 22908.398438 191.179443 236472.859375 192.102234 34949.328125 193.158478 26082.697266 194.117447 21787.291016 195.122879 244342.09375 196.124863 46731.242188 197.132233 360675.84375 198.112015 120523.9375 199.148346 787996.75 200.128479 122497.867188 201.127274 55121.101562 201.16391 1153163.0 203.143265 747455.5 203.179565 526021.125 205.159073 179544.5625 206.118225 26028.882812 209.13266 75567.890625 209.189819 42268.296875 211.148346 1510655.25 212.128403 161697.84375 213.16394 1013769.4375 214.143982 99062.726562 215.14386 196542.5625 215.179718 2323894.75 217.159317 439640.78125 217.194763 257794.96875 219.174545 89001.109375 223.148743 43651.335938 224.128998 183712.78125 225.164093 1159466.625 226.143997 199202.390625 227.179657 936417.3125 228.159668 29478.759766 229.159256 1467295.25 229.194733 966947.0 231.174576 540426.6875 233.189926 26964.166016 237.164413 108134.789062 238.144135 185233.671875 239.149231 748709.3125 239.179596 829369.375 240.158859 105568.515625 241.195267 610406.1875 241.219864 36883.171875 243.174637 799371.3125 243.211197 555935.75 245.190598 358146.625 251.180542 176151.9375 252.159546 178693.6875 253.19487 117408.359375 254.174622 62957.773438 255.175446 49867.878906 255.210587 119143.476562 257.190308 549258.5625 257.220367 33094.414062 257.226196 24904.951172 259.206818 25922.234375 264.159546 109158.554688 265.195099 383303.03125 266.175262 458067.875 266.203613 25317.769531 267.21167 92115.3125 268.19162 34909.984375 269.189911 40260.972656 269.225067 31833.222656 271.206207 68770.414062 273.216339 23245.736328 278.174347 125510.648438 279.210846 241646.984375 280.190918 332762.5 280.218842 34965.289062 281.22702 102596.546875 283.207367 105515.257812 292.191376 389120.15625 293.225067 94471.484375 294.206451 209807.578125 295.242279 392317.59375 297.22168 558116.875 297.257904 367809.75 306.20697 244190.1875 307.15918 33109.554688 308.222992 70617.695312 311.237366 56433.25 311.273712 198042.109375 318.206299 334676.125 320.222778 234716.796875 321.258118 4891390.5 322.237549 54903.648438 332.221985 271899.0625 334.237701 139115.53125 339.268707 6282174.0 346.237793 187556.796875 348.253693 21099.955078 357.278992 74816.765625 368.295685 141847.6875 386.268463 25133.357422 396.291351 160752.046875 410.30658 271724.46875 428.316559 13842820.0 446.326477 618780.0625 464.270325 37959.691406 END IONS BEGIN IONS TITLE=CCMSLIB00013579520 PEPMASS=464.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 71.0586; buddy atomic difference: 1C, 5H, 5N, -1O; spectral library match to CCMSLIB00005788120, Alanine conj. chenodeoxycholic acid putative) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579520 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579520 SCANS=499 79.054497 40417.238281 81.070175 125962.59375 81.630699 2371.342285 83.049461 8684.366211 83.085777 82073.257812 83.87986 2409.161865 85.029266 2884.330078 85.065086 34477.945312 85.101311 6262.50293 87.04422 6045.846191 89.059914 227719.671875 90.055168 967389.75 91.054306 31147.640625 93.070091 107484.9375 95.049393 15235.794922 95.085709 205189.375 96.089096 3249.427979 97.065033 28383.873047 97.10128 24143.175781 98.06041 3875.742188 99.044319 5563.620117 99.080681 8706.974609 101.059929 5725.724121 102.308182 2617.806152 103.054382 2690.112549 103.075073 3137.530518 105.070007 74984.289062 107.048943 3619.853027 107.070335 12628.938477 107.085724 224678.28125 109.065079 15312.303711 109.101379 163176.515625 111.044434 3041.552002 111.080666 34016.90625 111.117134 7736.836914 112.076088 10654.533203 115.075417 8495.770508 117.054688 12275.796875 117.07019 12019.714844 119.085754 102672.257812 121.06517 7480.753906 121.101379 170083.90625 123.080612 31113.779297 123.117081 45114.085938 125.096375 63702.308594 127.075294 6389.031738 128.07074 10884.005859 129.054779 6288.471191 129.070007 6703.129395 129.091202 6062.884277 130.086456 3718.783447 131.085831 49019.007812 133.086151 193799.625 133.10144 103843.59375 135.08107 13769.800781 135.117035 419118.4375 137.060455 4591.946289 137.096375 33578.980469 137.13266 15667.135742 138.091415 5940.154297 139.075439 4848.621582 139.111877 12558.083984 140.070663 7759.269043 141.070007 2540.224854 141.091232 3530.534912 143.085907 30912.460938 144.065445 4132.955078 145.101486 82186.335938 147.080307 6869.210938 147.117065 119502.101562 149.096313 29798.695312 149.132751 120486.617188 151.075729 6040.250977 151.09729 27345.576172 151.11171 25664.972656 151.148453 7322.591309 152.107132 5744.680176 153.091675 3495.670654 153.127655 61897.636719 154.0867 3246.093506 155.033768 3369.488525 155.085358 15128.505859 155.106705 4742.552734 156.065628 6082.532715 157.101334 44489.632812 159.08168 4160.856934 159.117188 116858.28125 161.058731 2912.540283 161.096542 11645.624023 161.132812 140847.90625 163.112122 31635.414062 163.148483 34897.496094 164.106781 5207.059082 165.091446 6625.528809 165.127701 8669.618164 166.086334 3107.589111 167.106934 5224.908691 167.143494 4906.624512 169.101074 29504.910156 169.122971 3809.137207 170.081451 27775.044922 171.117294 37666.394531 172.097107 145550.265625 173.096039 9122.620117 173.13295 62877.949219 175.076065 2863.4729 175.112518 29947.017578 175.14856 75133.414062 177.09082 4206.68457 177.11235 39482.085938 177.127838 65578.539062 177.16362 13465.126953 179.107254 7941.751465 179.14328 5655.437988 183.101608 4008.787354 183.116837 32885.964844 184.097046 4092.818359 185.097519 4642.106445 185.132812 62734.394531 186.113235 18032.763672 187.11232 11729.727539 187.148422 70234.789062 189.127518 35468.195312 189.164108 65344.257812 191.106812 6641.947266 191.143311 36237.800781 191.179794 81251.632812 192.101761 2943.696289 193.123505 4534.774414 194.11731 3001.582031 195.123077 120626.546875 196.125351 4938.680176 197.098511 2868.138672 197.117416 4652.973145 197.132904 32004.542969 198.112991 12830.709961 199.148422 77183.53125 200.128555 6896.448242 201.128082 9199.057617 201.164032 118514.4375 203.106125 5603.84668 203.143585 70851.90625 203.179993 51484.554688 205.070099 3452.873047 205.159088 24117.701172 206.158981 3266.346191 207.137726 4499.515137 207.174637 10479.750977 209.133148 9022.483398 209.15416 4007.499756 209.191177 18419.779297 211.148666 146044.703125 212.128235 12548.44043 212.147614 3135.947021 213.13002 4599.108887 213.164154 91936.476562 214.143768 5440.564453 215.108078 3953.616943 215.144104 19351.259766 215.179932 219385.09375 217.124542 5757.466309 217.159378 40520.027344 217.194855 23227.988281 219.138184 3634.412598 219.174393 8897.164062 223.148743 7158.838379 223.169724 4717.871094 224.128876 13531.592773 224.150269 2807.204102 225.130188 4393.331055 225.16423 108054.625 226.144424 17472.933594 227.179962 96526.476562 229.159485 134217.421875 229.194946 88279.460938 231.174698 45001.1875 237.163956 8758.759766 238.145233 18172.050781 239.149475 323865.96875 239.179245 68087.28125 240.159729 10732.676758 241.195663 62105.359375 243.174835 74668.453125 243.211502 52788.378906 245.190704 32125.460938 251.181046 18863.367188 252.159256 18972.121094 253.194458 12745.236328 254.175186 8696.672852 255.211243 12100.401367 257.190369 46294.011719 258.185883 4113.73584 264.160645 14118.155273 265.195404 34602.640625 266.175934 42922.96875 267.211029 9742.976562 268.192108 4628.449219 269.190948 6059.114746 269.221649 3167.566895 271.207062 6404.635742 278.175354 9354.137695 279.210419 17672.919922 280.190826 29122.462891 281.187317 2918.218506 281.226562 8112.915527 283.206268 11674.494141 283.237488 3245.540771 284.296631 4204.423828 285.257019 4317.907715 288.199219 3523.948486 289.179993 3625.115479 292.191284 22867.302734 293.22641 9949.754883 294.207062 23104.314453 295.242889 32436.863281 297.221832 51581.679688 297.258301 35309.167969 302.306763 3854.868896 306.207184 30595.472656 307.163086 4756.004395 308.222107 10270.476562 311.239777 5436.226074 311.273743 22861.650391 318.207336 33482.632812 320.223419 33656.425781 321.258423 475178.875 322.238556 6810.272461 332.222351 22011.957031 334.237976 11629.451172 339.269012 658500.3125 346.238892 18493.066406 368.295898 11287.017578 369.207062 4538.906738 372.255524 3742.509277 379.189301 4366.157227 395.142914 7348.44043 396.293213 19797.558594 397.202332 4282.292969 397.258484 3377.716064 410.307739 26368.734375 414.230743 3440.275146 428.316772 1410459.25 432.143982 3032.060547 432.234283 6460.631836 446.240021 3304.580322 446.328766 61757.726562 447.280457 3768.073242 447.346771 5586.521484 464.271759 55867.613281 END IONS BEGIN IONS TITLE=CCMSLIB00013579521 PEPMASS=466.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 73.035; sirius atomic difference: 3C, 7H, 1N, -1O, 1S; buddy atomic difference: 3C, 7H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579521 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579521 SCANS=500 52.54425 2848.926514 53.002537 2807.438232 53.038807 9327.417969 55.018074 4116.946777 55.054455 46538.488281 55.456573 1868.863647 56.049736 19896.84375 57.033619 12031.300781 57.07008 12345.134766 58.0653 10444.864258 58.995136 2929.443359 59.049335 5239.569824 60.080936 58871.859375 61.010822 3316.415527 62.060097 2496.478516 65.038651 3187.6875 67.054276 69470.265625 68.0495 3839.583496 68.057648 2557.700195 69.033203 3327.617432 69.069839 46417.085938 70.065056 37913.675781 71.049034 5276.125 71.069054 2633.987061 71.072891 21257.304688 71.085434 5551.246094 72.080719 19490.626953 74.060104 3951.480225 75.026207 735600.1875 79.054092 44182.777344 81.033363 2567.30835 81.069756 102782.960938 82.06514 2839.047607 83.049026 4140.895508 83.060349 4076.76001 83.08535 31029.583984 83.106163 2248.886475 84.044266 13980.145508 84.08062 34107.203125 85.028259 182489.984375 85.064537 10416.018555 86.096252 204504.578125 87.099739 4361.350098 88.039047 2366.458496 91.054092 40822.054688 92.052612 80826.539062 92.057999 2918.906982 93.044449 3044.307617 93.069733 77759.945312 94.06498 4044.275635 95.048973 13128.173828 95.060318 3348.903076 95.085358 96549.398438 96.080612 9279.836914 96.088181 3016.174072 97.064713 11019.25293 97.101181 18558.476562 98.059875 14948.274414 98.98407 24177.457031 99.080406 4333.070801 100.07534 3016.75708 104.106812 148155.953125 104.113831 5443.106934 105.06974 77201.1875 106.064972 36357.660156 107.04879 8004.004883 107.085274 90401.53125 108.080643 11610.474609 109.064949 9502.298828 109.100945 62702.839844 110.071129 38744.027344 110.104065 2549.868896 111.08017 14526.362305 111.116707 2031.384399 112.075455 10172.529297 113.693962 2257.351074 116.070381 3787.078857 117.069656 13931.414062 119.085205 69617.5625 120.080414 29012.0 121.064713 14300.605469 121.088043 2162.236816 121.10096 67024.09375 122.026527 3765.005371 123.043785 106096.632812 123.080154 15802.071289 123.116623 18908.542969 124.075432 13656.022461 124.083687 2611.710449 124.111526 3240.569092 124.99968 97277.84375 125.059593 2509.852295 125.095963 11444.713867 126.021629 28175.259766 126.091255 4397.982422 126.127594 2450.210938 128.017685 3409.522705 129.069733 3220.729004 129.690552 2033.153198 130.049637 5003.589844 130.064972 2783.330078 130.086609 2776.894531 131.085312 38755.726562 132.080902 3812.56543 132.10199 3936.55249 133.03186 2319.916992 133.06398 2905.910889 133.100952 72607.125 134.096054 3972.683838 135.080627 9009.669922 135.116562 53151.183594 136.075439 40276.605469 137.060013 5273.841309 137.077866 2597.04248 137.096268 4725.181641 138.090942 3265.453125 140.070679 3228.871826 141.069595 3488.521973 143.085373 26210.910156 143.117249 2833.567383 144.102081 3870.429932 145.100861 55542.433594 145.111847 3678.349854 146.060837 4550.958496 147.116516 62646.285156 149.059357 4814.914551 149.095673 21047.013672 149.132095 34613.691406 150.090302 2371.779785 151.074921 5268.059082 151.111404 5063.561035 152.069794 5353.244141 152.106934 2969.05957 155.01004 3983.63623 155.08548 9365.947266 156.076736 15905.319336 156.092392 2397.750732 157.101212 28899.068359 159.080093 4650.932129 159.092072 3199.479736 159.116516 62187.71875 160.075333 3193.983887 161.095718 3581.143311 161.132187 45149.390625 162.09108 4368.312988 163.074768 4887.930176 163.111465 4954.053711 163.148087 12996.75 164.070084 34712.460938 165.090286 3028.365967 166.086456 8979.912109 169.101212 18883.162109 169.132706 3970.793945 171.116699 23770.902344 172.079193 2265.384766 173.058044 2170.017334 173.095978 3463.631592 173.131851 31457.21875 174.094345 36328.660156 175.11171 8197.06543 175.148331 19706.039062 177.126572 15693.082031 177.163437 3652.921387 178.086044 3843.556152 180.101501 23199.039062 181.025589 21293.996094 181.133789 15977.277344 183.11644 20198.472656 184.073181 68966.953125 185.132416 28352.947266 187.111694 2928.970947 187.148132 26743.300781 188.071045 2326.342773 188.109299 4171.834961 189.127457 10694.396484 189.164032 14538.892578 191.142929 13145.494141 195.117096 3796.20166 196.124817 4166.061035 197.107559 3965.831787 197.132309 14272.169922 199.147812 22691.382812 201.12558 2503.203857 201.163361 31549.917969 203.142883 13985.910156 203.180084 9187.842773 205.097443 10828.018555 209.12941 8595.882812 210.115417 9529.524414 211.125046 23665.144531 211.146942 31485.617188 213.163589 28254.441406 215.142975 3052.027344 215.179108 43013.855469 217.158112 8087.76709 217.194473 3428.754395 224.131302 4105.02002 225.13797 12366.916992 225.161819 37240.09375 227.119415 4345.916016 227.179626 18312.138672 229.157974 22998.117188 229.195145 14443.439453 231.173798 10577.920898 239.117111 4839.078125 239.156326 3410.39624 239.179077 11956.325195 240.101608 18099.173828 240.123032 3999.849609 241.194427 12003.069336 242.158218 2846.490479 243.174622 11999.008789 243.21106 13617.72168 245.189865 2914.99585 251.17865 4124.760742 253.154099 16155.567383 253.19368 5582.385742 256.123535 4142.918457 257.18927 4857.207031 265.131409 2365.790527 265.194885 3711.127686 268.172516 9989.75 269.128601 15269.547852 271.143005 9605.692383 272.201385 2911.462891 273.121674 2719.13916 273.161652 4571.837402 279.170044 3207.892334 282.188141 5059.288574 283.143951 5413.548828 287.13855 3265.347168 294.188019 4705.128418 294.315033 67131.789062 294.344513 2881.542725 295.244202 3117.603516 296.204926 3469.373779 297.125397 2463.375732 297.220215 7941.59668 297.255341 5011.866211 299.138397 71030.414062 301.154297 17048.181641 305.21228 16928.904297 311.240936 2405.846924 312.325623 33486.105469 318.159607 3413.445801 319.165497 4444.118164 320.204163 3848.206787 321.256775 51994.550781 323.220184 2676.370605 332.174133 4602.698242 333.181519 10301.737305 334.187866 12026.325195 339.267029 72278.234375 342.156799 3749.118164 343.124878 4961.822266 343.164551 118442.539062 344.170868 19486.714844 348.206207 13509.326172 349.206757 2718.765625 382.310455 23332.929688 392.192352 2642.756592 395.294189 20980.878906 407.242249 11889.233398 413.303497 59122.675781 420.290222 4158.763184 430.312775 627050.5625 448.322571 125102.125 466.231812 165097.84375 466.322693 298612.6875 479.316406 2542.698486 END IONS BEGIN IONS TITLE=CCMSLIB00013579522 PEPMASS=500.305 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 107.0035; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435567, taurodeoxycholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579522 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579522 SCANS=501 51.530807 1954.400146 53.03896 4481.449219 55.018166 4795.103516 55.052685 2143.756104 55.054695 38984.296875 57.033772 3365.368652 57.070393 2701.003174 58.619831 2033.249756 59.049526 51251.8125 60.080963 4700.506836 65.03878 2118.587891 67.054474 76136.148438 69.070076 31593.597656 70.061798 8856.658203 70.064888 23087.662109 72.080803 11429.128906 79.05439 49804.976562 81.033936 2472.018799 81.070023 112428.242188 83.049332 4793.190918 83.085648 29325.890625 84.044266 2497.879639 84.080811 11124.869141 85.02858 32650.792969 85.064842 14212.666016 86.096588 33354.699219 90.055046 3991.524658 91.054268 52074.847656 93.070045 100581.554688 95.0495 4616.430176 95.085693 108168.59375 96.661736 2408.768311 96.69651 1957.336792 97.064888 3571.909912 97.101311 9225.662109 97.396561 2139.111328 105.070137 94496.695312 107.085701 114869.851562 108.011543 32934.878906 109.064842 8690.825195 109.101402 78722.429688 110.071838 5019.090332 111.080399 5274.72168 115.053978 2994.510498 117.069916 18414.775391 117.09127 4558.456055 119.085739 95792.921875 120.080872 5024.754883 121.065453 4512.185059 121.101402 89761.085938 121.110138 4768.996094 123.080734 19049.628906 123.117058 13568.359375 125.096436 14130.185547 125.718262 2165.31543 126.022141 400145.125 128.017822 19313.443359 128.174957 2108.821777 129.069641 4861.827148 131.070847 25723.871094 131.0858 42818.941406 133.091919 3729.912109 133.101486 82086.609375 135.080994 9508.498047 135.117096 76355.382812 136.076538 5318.196777 137.096664 12456.885742 141.06929 2853.860107 142.077545 2798.995361 143.085892 27091.880859 145.101364 64979.019531 147.081314 3427.152588 147.11705 83655.257812 149.096146 18778.693359 149.13295 48426.789062 151.111603 2695.517334 155.085922 10980.936523 156.093277 2715.742188 157.101364 26523.166016 159.117065 69398.539062 161.095978 4076.032471 161.132721 60433.078125 162.055496 44763.640625 163.111588 18344.599609 163.148209 18405.976562 169.101654 27114.660156 171.117126 21317.449219 172.00946 2195.518799 173.096405 5350.874023 173.132736 31034.167969 175.112274 13272.024414 175.148071 33798.34375 177.127869 24964.861328 177.164627 8744.212891 180.032089 2063.748047 180.10257 4035.262695 181.102264 2440.345947 183.117462 22311.244141 185.133118 31743.902344 187.111588 8746.46875 187.148758 37937.460938 189.127594 9540.370117 189.164383 16524.521484 190.050003 3085.348145 191.142883 3854.083008 197.133072 14016.833008 199.14859 31143.525391 201.125381 3338.904053 201.164032 41030.164062 203.143585 22648.626953 203.179321 19047.669922 208.063461 69023.023438 209.066315 2161.503906 209.133118 11134.1875 211.148331 54935.035156 213.164398 23583.605469 215.14563 6846.763184 215.179977 68959.375 215.19957 3541.198242 217.159103 11854.736328 217.195175 4053.148438 222.079803 4247.617188 223.149124 2840.289307 225.163956 34082.445312 227.144928 3772.969238 227.179291 20568.632812 228.047394 3065.740234 229.159836 34650.011719 229.195404 29177.994141 231.17453 15901.136719 234.079361 5251.988281 239.180008 20644.300781 241.195404 9565.12793 243.174973 21786.556641 243.21077 17110.96875 245.190887 2853.543945 248.09639 2710.198486 251.179596 4159.878906 253.195084 3185.827148 257.191193 14736.290039 260.095184 4660.08252 262.112946 3756.650879 265.195374 5135.043945 274.110596 3860.472656 275.202057 22013.972656 279.211365 3764.367676 283.204529 2567.062988 288.129547 2550.702637 293.210999 15541.959961 295.242126 5051.270996 297.221924 10832.453125 297.258514 12121.208984 300.12851 4026.600586 302.142426 9341.711914 311.27179 2599.02832 316.158295 3873.675537 319.242523 5198.431641 321.257782 66973.789062 328.157928 19562.453125 337.25412 11209.65918 339.268494 128144.289062 342.174774 8455.741211 354.174408 13704.59375 356.191101 5265.661621 368.187958 9208.609375 370.208832 2695.174561 382.205231 15767.477539 394.652252 2404.896973 395.523621 2459.0625 464.283356 722965.6875 482.290985 23953.546875 500.224243 2816.115967 500.293182 10630.988281 500.368591 27888.277344 END IONS BEGIN IONS TITLE=CCMSLIB00013579523 PEPMASS=468.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Monohydroxylated bile acid (delta mass 91.0422; sirius atomic difference: 6C, 5H, 1N; buddy atomic difference: 6C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579523 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579523 SCANS=502 79.054428 6582.515137 81.069969 15871.342773 83.085571 7144.491211 85.064789 2947.971191 88.438202 1780.378296 91.054085 5926.510254 92.049568 2702.163086 93.069748 17000.681641 94.065079 27327.021484 95.048935 2743.821777 95.085541 20165.306641 95.41156 1653.732178 97.101151 5628.167969 105.069717 15989.547852 107.085495 28621.615234 109.101204 18505.736328 110.06015 15570.357422 117.069969 2282.227051 119.08548 18224.875 120.044342 19738.078125 121.101051 19801.228516 123.079941 3099.543457 123.116798 5813.339844 125.095833 3547.516602 131.085632 7759.601562 132.080902 4086.40625 133.101013 18004.507812 135.116562 22148.597656 143.085602 3893.400391 145.101196 12387.480469 147.116791 19145.484375 148.075577 4098.742676 149.095764 4434.474609 149.132538 15594.09082 151.111221 2195.555908 151.404984 2129.889893 159.116486 13977.223633 161.132324 13458.831055 162.09137 2453.384033 163.111511 5404.98877 163.147903 6841.94043 169.100586 3518.461182 171.116852 4928.008301 173.132706 8858.799805 175.110977 5565.411621 175.147781 11024.421875 176.106949 23348.070312 177.127045 11712.151367 177.164215 3223.365479 183.116547 2144.997803 185.132446 5906.995117 187.147736 7844.474609 189.12854 2373.706787 189.163757 7081.143066 190.122574 3491.700928 191.143234 5677.696777 192.101929 4228.318848 197.132324 3217.013428 199.147446 10865.887695 201.163864 12652.699219 202.122055 2311.90625 203.142868 8245.499023 203.179794 4364.702637 206.117157 2011.30127 206.830505 1971.761719 211.147812 13163.019531 213.163834 7601.767578 215.179474 16800.605469 217.159378 3502.859131 217.194611 3746.701416 225.162918 6434.932129 227.179214 5283.802734 229.15863 8596.488281 229.195023 7481.304199 230.153641 2911.395996 231.174789 4893.680176 239.179367 5570.003906 241.194794 3257.55249 242.153351 2148.551514 243.174011 5765.081543 243.210464 5368.801758 245.189941 2955.903076 257.190277 3325.092285 295.241974 6632.845703 297.224426 3114.980713 297.258423 6313.911133 310.210785 1975.242676 321.257812 27391.158203 322.21524 4030.867188 323.273102 6720.193359 338.243164 1953.05957 339.267975 56899.367188 341.283875 7838.624023 361.034729 1927.926025 432.325775 126824.6875 450.336121 39132.066406 468.3461 8246.827148 END IONS BEGIN IONS TITLE=CCMSLIB00013579524 PEPMASS=479.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 86.0532; sirius atomic difference: 3C, 6H, 2N, 1O; buddy atomic difference: 3C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579524 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579524 SCANS=503 55.018272 9087.083008 55.054802 23407.232422 57.033886 7562.345215 57.070347 7577.672852 59.04966 51249.429688 59.060863 39972.949219 64.102379 1637.039062 67.054649 39383.996094 69.033669 9076.232422 69.070274 38906.601562 70.065361 2089.920654 71.049522 17876.8125 71.085815 6863.890137 72.379852 1815.373657 74.096619 2141.482422 76.633827 1684.896362 78.010109 1562.033936 79.050636 1768.482178 79.054565 33915.363281 81.070091 113322.953125 82.073082 3743.235107 83.049362 20544.542969 83.081108 2184.600586 83.085678 31942.369141 84.080978 13333.179688 84.088844 2812.862061 85.028267 3636.558594 85.064957 45223.386719 86.060211 2139.354492 86.06781 2773.37085 86.096375 11647.713867 87.043922 9333.026367 88.039421 143759.59375 89.042259 1801.279297 91.054214 27602.925781 93.070007 66475.4375 94.073097 2141.732666 95.049294 14538.342773 95.079704 3051.753174 95.085602 85588.984375 96.037949 1744.457764 96.088707 3197.616943 97.059921 1541.055664 97.065018 26691.677734 97.101196 22409.978516 99.04409 14023.582031 99.080505 49967.519531 100.075645 7377.621094 100.083557 2837.307617 101.059784 15612.957031 101.349602 1840.114746 104.107162 16759.306641 105.065727 441601.71875 106.06897 2273.558594 107.048782 9389.37793 107.078415 2510.652588 107.085609 76012.109375 108.080818 7236.465332 109.064857 21574.207031 109.101364 55220.398438 110.071129 8733.985352 110.104599 2117.793213 111.043907 10984.852539 111.080482 24773.185547 111.11657 2454.524414 113.059547 9002.375 113.096016 12166.893555 114.066231 2705.479248 115.038971 2973.88208 115.075516 6232.616211 116.070381 2383.268799 117.069771 17487.363281 119.085648 61028.976562 119.093193 2076.807129 120.08902 3062.421143 121.064995 17728.349609 121.10125 61063.316406 122.104485 3787.572754 123.044205 1738.50415 123.080635 25755.332031 123.116737 19413.291016 124.0755 7223.057129 125.059486 11583.066406 125.096123 50029.832031 126.091171 16982.470703 126.09938 5415.581055 127.075233 8588.936523 127.111229 4075.527344 129.054352 6549.443359 129.069763 12310.40332 131.085587 45449.472656 133.064713 10387.474609 133.101288 54406.535156 134.104523 3680.676025 135.080276 24597.082031 135.116913 66217.828125 136.12059 2932.32959 137.05986 9849.869141 137.096085 15779.536133 137.132645 2265.349365 138.090927 3386.29541 139.038025 1772.783447 139.075134 9083.15332 139.111725 13950.023438 141.068588 1911.848633 141.091202 5047.69873 141.101532 5690.613281 141.86911 1598.342407 142.039566 3359.377441 142.049973 65221.972656 142.077667 1708.681396 143.070496 7245.094238 143.085175 23723.423828 143.106293 7148.309082 144.065643 10693.735352 145.06488 2961.161865 145.101364 53809.140625 146.104645 4140.710449 147.080704 21291.373047 147.116913 54373.363281 148.074387 7257.374512 148.120071 4213.985352 149.096298 30222.644531 149.132629 31016.376953 150.090088 2555.139893 150.100693 3380.025391 151.075195 11227.629883 151.111938 17232.304688 153.09108 13058.833008 153.12767 2799.444824 155.085938 12560.458984 155.106476 9947.5 156.076691 11495.966797 157.101364 25413.044922 159.080307 13074.726562 159.117035 50022.539062 160.120682 2176.151367 161.096619 17820.892578 161.120789 2874.981445 161.132721 54490.8125 162.136276 3111.445312 163.07518 7152.693848 163.111618 25042.382812 163.14827 10936.583008 165.054321 2262.914307 165.090759 12158.09668 165.127274 3153.120605 166.08577 13387.604492 167.070343 3739.919678 167.085724 3162.570801 167.106277 8393.607422 168.101624 15344.555664 169.087082 2657.247559 169.100632 23125.541016 170.081268 8190.464844 171.079559 4023.871094 171.102737 3523.945312 171.11673 34974.863281 172.121307 1871.369995 173.096115 13239.249023 173.117722 5640.224609 173.132248 29865.460938 175.074493 2130.83667 175.111618 24704.878906 175.148331 26963.710938 177.090591 10207.297852 177.127151 22327.914062 177.163437 4313.169922 179.070923 3267.219727 179.106171 12921.845703 179.142792 2812.817871 180.101883 48619.359375 181.086807 2647.620605 181.10289 15595.583984 181.122116 7148.330078 183.101349 6689.526855 183.116592 21048.080078 184.073456 20246.449219 185.093658 9746.644531 185.11734 3511.177246 185.132095 36812.566406 186.086533 2274.781006 186.135834 3766.533691 187.108521 51432.210938 187.148102 29553.671875 188.070816 9190.638672 189.091049 10911.050781 189.11171 14395.530273 189.127609 21111.076172 189.163712 18919.064453 190.085632 8281.68457 191.106369 21041.830078 191.142838 12017.112305 191.179779 2320.769531 193.103317 2837.214355 193.122192 11983.007812 194.117065 3629.077393 195.100616 2064.410889 195.116562 12494.452148 195.136612 4183.077637 197.095947 4377.111816 197.133179 23570.519531 199.11174 9297.077148 199.131882 2892.817383 199.148499 30982.029297 199.262939 1783.643921 201.127029 19883.925781 201.163956 34805.238281 202.083725 28517.130859 203.088211 2671.997314 203.106735 7928.009277 203.14325 31423.332031 203.179062 9737.791016 205.084961 2393.880859 205.121964 11932.014648 205.158905 9018.788086 207.100723 3246.101807 207.118591 3515.974121 207.137527 6793.639648 209.115707 3512.802979 209.132721 13504.138672 209.152222 5191.791504 210.112625 3767.542725 211.112961 3831.35791 211.132202 3537.23291 211.148499 45515.570312 213.126343 9239.597656 213.163864 26333.193359 215.107285 3873.68042 215.143112 11760.813477 215.179733 45954.246094 216.183441 2710.10376 217.121994 9091.460938 217.143005 8906.286133 217.159119 11549.550781 217.194397 6643.880371 218.144806 2647.775146 219.118744 2368.91626 219.137421 12955.432617 221.116119 2865.576416 221.134628 3459.440186 221.153595 15623.514648 222.113205 2202.43457 222.158005 2233.651123 223.094009 2242.481445 223.148132 8423.250977 223.168701 3589.555664 225.109436 3279.552734 225.128754 3303.774658 225.164276 33985.03125 227.127548 11950.883789 227.179169 23305.519531 229.121735 6537.881348 229.159256 34626.6875 229.194534 17816.773438 230.197937 3288.259033 231.138184 7010.041016 231.174179 11612.321289 233.133591 2321.078369 233.153152 4105.326172 235.112885 2203.022461 235.131012 5926.938477 235.150696 6069.55127 236.128418 2006.087646 237.126389 4301.131348 237.165512 4286.134766 239.141922 8112.005371 239.180984 26707.904297 241.123215 3154.6521 241.158997 3727.625244 241.195358 13848.785156 243.136765 4313.946777 243.173477 22508.658203 243.211243 11239.956055 245.135315 15471.392578 245.190292 7468.862793 247.130508 2002.085205 247.169678 7101.587402 249.185211 7083.431641 251.145401 2419.050537 251.179535 10747.066406 252.181885 2374.651855 253.157684 7061.23584 253.194839 7920.645508 255.137741 2715.743652 255.174118 3415.500488 255.210358 4193.144043 257.152283 3183.447266 257.190765 12440.498047 259.170746 2355.889404 261.147766 3643.060547 261.184418 7335.725098 262.444183 2042.100098 264.160583 2687.958496 265.159668 2479.530273 265.194489 9530.334961 266.101837 11733.969727 267.138885 3276.330566 267.172424 8388.689453 267.211639 4029.444336 269.154449 2995.716309 269.189392 9046.303711 271.171509 2965.864258 271.20462 2846.188721 272.205994 2143.072266 273.184448 7947.703613 277.140747 10590.936523 277.217194 3687.790527 278.174805 2397.912842 279.174011 2736.635254 279.209259 2937.779297 281.111908 2009.02124 281.152924 2274.68457 281.187469 7705.715332 283.171051 6002.182617 283.204742 7594.345215 285.185028 3195.141113 286.185913 2957.074951 287.200806 11880.232422 288.204987 2481.605225 291.172546 2878.218506 293.186493 10214.610352 294.0961 6685.353516 295.169159 5739.803223 295.206543 4948.84375 295.240997 17301.896484 297.187012 3671.839111 297.220703 16951.378906 297.256927 22742.916016 301.218567 2466.027832 303.198822 2626.260986 305.185455 7616.169434 307.200775 4428.586914 309.219482 3148.17627 311.140717 4885.516602 311.201324 3228.639404 311.237244 2251.272949 311.27243 4266.776855 313.218262 3415.115234 315.160583 2480.517578 315.197876 2487.169678 316.192352 6966.167969 321.22229 4834.306152 321.257324 98672.1875 322.261078 11207.90625 323.229736 3214.570068 327.167999 3145.723145 327.232361 2868.144775 329.213043 3020.597168 329.248291 3014.650391 330.206238 2841.490479 331.189911 2301.244629 332.226288 2224.008789 335.232697 8234.033203 339.232574 4375.851074 339.268524 94102.070312 339.310364 3040.580322 340.272949 9126.916016 361.252594 2666.992188 365.283081 2364.770264 379.226929 2489.97583 380.297211 15892.236328 381.166138 2262.144775 381.944763 2078.790527 389.248962 2795.978271 397.320038 20495.984375 398.317719 2725.154297 407.297211 6372.32666 409.273193 2669.368408 425.273865 5365.018066 425.316895 33836.253906 426.301086 146488.125 427.30368 16859.619141 433.200989 6078.65332 443.327118 483345.71875 444.266266 8152.361328 444.328674 51700.207031 445.299011 3264.538086 447.345947 17715.966797 448.351624 4245.196289 460.313477 3775.504639 461.338531 278576.53125 462.285522 2377.297607 462.342438 32236.121094 478.239349 2393.775635 478.328308 8998.113281 479.262115 117888.890625 479.348083 174038.046875 480.12677 4363.715332 480.257263 8494.166992 480.347321 20385.46875 END IONS BEGIN IONS TITLE=CCMSLIB00013579525 PEPMASS=482.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 88.9941; buddy atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465556, 2-((4R)-4-((3R,5R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579525 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579525 SCANS=504 53.039314 6724.755859 54.06562 3111.907715 55.054878 45149.632812 56.050198 13043.758789 57.070614 7501.724121 57.274193 3268.629883 60.081478 5228.990723 60.479313 2547.632324 67.054764 69099.984375 69.070419 27211.533203 70.029221 3892.595703 70.065666 37329.441406 70.645615 8100.825195 72.081383 17533.574219 74.060547 67720.804688 74.097 5047.229004 75.026794 235491.109375 75.055573 4198.505859 76.039803 96589.65625 79.054779 55474.148438 81.070335 136050.390625 82.073685 7622.312012 82.290024 3694.622314 83.085983 34245.261719 84.044609 3985.479248 84.081329 25480.216797 85.029015 5483.389648 85.065117 18406.248047 86.096848 37888.664062 90.055359 15982.166992 91.054543 70344.96875 92.053291 28473.794922 93.070229 97349.773438 94.073586 6343.988281 95.049469 7297.211914 95.085861 111137.71875 96.089355 3384.976074 97.0653 5817.436035 97.101501 6086.595215 98.060326 5337.366699 101.060196 3332.245117 104.107307 19515.027344 105.070084 98866.546875 106.073486 5280.870605 107.08567 137148.390625 108.011513 22691.927734 108.088699 6560.104004 109.064781 13007.345703 109.101288 78310.921875 110.071442 19586.662109 110.104607 5438.390625 111.080711 6845.666016 117.069801 15476.05957 119.085587 112824.59375 120.081261 3888.423584 120.08905 7598.195801 121.101089 92576.65625 122.105133 3408.950439 123.080513 17532.046875 123.116722 13586.679688 124.999641 4835.400391 125.096382 3651.065918 126.021889 364470.53125 127.025261 3916.082031 128.017746 5707.365234 129.069992 13415.355469 129.102478 3505.94873 131.085449 52299.089844 132.088974 3696.219727 133.101105 95887.71875 134.104599 6391.790527 135.08049 7045.286133 135.116653 69432.359375 136.119583 5497.937012 137.095993 11982.010742 143.085297 38346.972656 145.101105 86191.710938 146.104889 5018.939941 147.116638 92818.539062 148.118683 10013.293945 149.09584 7830.230469 149.132141 45799.148438 150.135651 3823.231201 151.111313 6363.703125 155.08577 18098.054688 156.076996 3970.744873 157.100998 53586.78125 158.105408 6206.464355 159.116684 86116.367188 160.120422 13210.410156 161.095703 6453.239746 161.13208 68451.734375 162.135437 3265.980957 163.111557 20877.578125 163.147903 17412.962891 167.085587 5929.019043 169.101349 25139.507812 170.108185 3669.313965 171.116684 45113.824219 172.121429 4561.532227 173.095734 4554.149902 173.132339 47141.402344 174.094543 12351.398438 174.135391 5697.474609 175.110733 7422.896484 175.147842 40230.398438 176.151077 6216.99707 177.127197 22456.509766 177.163544 5997.991699 179.085815 3181.239502 181.100174 3875.941162 183.116623 22172.982422 184.073669 42924.488281 184.087936 4224.627441 184.09671 4272.840332 185.095688 4120.963867 185.132416 47628.5 186.136398 5298.318359 187.111923 8084.340332 187.147705 39045.519531 188.151199 5068.324219 189.126831 13465.061523 189.163574 25627.761719 191.142853 6254.709961 195.115662 7310.494629 196.123764 4092.280762 197.132141 26429.220703 199.147995 55553.21875 200.151001 5320.07959 201.163422 50356.785156 202.166656 12117.22168 203.053741 5472.40918 203.142975 12532.192383 203.179169 18560.226562 204.182098 3336.749023 205.15863 4812.765137 208.063599 63645.175781 209.06723 5809.866699 209.131866 42644.023438 210.136063 12837.557617 211.14769 52609.144531 212.150482 4067.934082 213.163361 51818.917969 214.167389 12440.700195 215.142471 7551.185547 215.178986 56980.554688 216.183044 5035.814453 217.158768 7487.702637 217.193039 4222.162598 222.079575 12576.678711 223.148438 12980.305664 225.162766 30141.125 226.170776 5212.95166 227.14328 33466.503906 227.178818 26288.962891 228.143784 5191.805176 228.181198 3985.096436 229.158646 34941.113281 229.195435 16488.859375 230.161148 4983.783203 231.173492 14594.237305 237.163727 7925.744629 239.178696 16616.224609 240.18158 3716.65332 241.157684 5266.009277 241.194702 15470.010742 242.200012 5802.164062 243.174026 15084.470703 243.210632 4706.453125 247.168106 4554.956055 251.179367 4090.943848 253.192795 5123.495117 257.190002 12437.166992 262.109436 4863.347168 269.188904 3898.390625 274.110657 4297.193359 277.195496 3881.254883 295.240082 6071.566895 297.221375 3652.945068 297.256348 5602.602539 302.14267 13174.592773 314.14035 5078.983398 316.156281 4042.190186 319.240814 32164.302734 320.243866 13907.106445 321.256592 40285.640625 322.258118 5333.860352 328.157318 12622.895508 337.251434 74864.898438 338.255768 28162.783203 339.266968 96120.265625 340.270813 19452.707031 341.304535 7827.964844 342.172485 11356.106445 342.306427 5528.007812 354.170837 19708.449219 355.262299 114458.171875 356.188934 6966.458984 356.26358 4262.484863 368.19043 5705.758789 373.272736 47358.964844 382.202881 7386.731934 384.260193 3425.695557 402.24234 3971.508301 428.297028 133031.671875 429.300842 43465.894531 430.298645 6821.422363 437.303375 5330.19873 445.10907 3515.416504 446.308624 52777.910156 447.309418 7836.243652 460.284332 13593.179688 462.266144 52430.570312 463.268463 38616.964844 464.281342 451985.25 465.116241 3570.040283 465.285187 126699.507812 466.125031 3719.513916 466.279816 22301.076172 480.790131 3673.097656 481.281464 7946.77002 482.23056 3826.249512 482.294312 17642.634766 483.300995 16852.931641 484.325958 17881.154297 END IONS BEGIN IONS TITLE=CCMSLIB00013579526 PEPMASS=484.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 91.0419; sirius atomic difference: 6C, 5H, 1N; buddy atomic difference: 6C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579526 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579526 SCANS=505 55.018261 6255.158203 55.05476 52961.539062 57.034008 6232.748535 57.070438 35508.175781 58.065594 56586.757812 59.049595 6012.26123 61.146172 4065.305664 67.054626 85919.421875 69.033783 4531.484863 69.070229 80492.5625 71.0495 19674.689453 71.085907 30934.492188 79.054375 52786.769531 81.070076 283889.3125 82.073143 7099.023926 83.08567 96891.179688 84.08075 5421.535645 85.028488 6499.76416 85.064903 41322.65625 85.101471 9686.927734 86.09655 7757.795898 91.054237 37300.167969 92.049522 5599.488281 93.069862 133793.53125 95.049057 19517.585938 95.085602 214927.25 95.808838 5267.069824 96.088829 17899.595703 97.064911 31826.046875 97.101242 68712.789062 99.080574 47981.800781 101.059944 5284.69873 104.106567 9322.381836 105.069908 100159.515625 107.085571 243186.78125 108.044456 6563.665527 108.089012 9814.257812 109.065117 17428.212891 109.10125 210477.34375 110.060104 1162851.375 110.104279 6004.712891 111.063576 11776.280273 111.080292 42352.375 111.116852 11934.070312 113.059753 7735.526855 113.095383 5153.852539 117.070114 24784.847656 119.085594 171349.890625 121.064835 8773.201172 121.101227 198114.625 122.104721 9324.017578 123.072281 6367.565918 123.0802 38297.902344 123.116722 105277.703125 125.096069 121707.679688 127.112289 4894.086914 129.069656 7414.368652 131.085693 80021.398438 133.064728 5437.402344 133.101166 165527.828125 134.104111 8394.455078 135.080536 29119.457031 135.11676 283427.0 136.039444 63727.179688 136.120331 8707.198242 137.096283 24539.857422 137.132523 21854.228516 139.11171 20661.617188 141.12738 11157.561523 143.085693 44489.257812 145.101151 126031.796875 147.080704 5861.458496 147.116837 188069.46875 148.075562 58660.300781 148.120636 8699.40625 149.0961 68620.296875 149.132568 181456.171875 151.111954 31882.582031 153.127548 10567.55957 155.010605 5554.445801 155.085953 10587.496094 155.106506 8380.526367 155.760056 4886.581055 157.101257 49796.253906 159.116821 166338.96875 160.121124 6588.519043 161.095947 28103.507812 161.13266 211737.59375 162.136063 18604.845703 163.111771 61404.246094 163.148209 75717.351562 164.070679 36711.542969 165.127762 21216.371094 169.100906 48278.015625 171.116653 58651.980469 173.095795 20065.753906 173.132645 103688.648438 175.112183 60510.800781 175.148315 137062.25 177.11293 8785.216797 177.127457 151995.234375 177.163528 31875.070312 179.144119 5179.129883 183.117111 40523.902344 185.132645 111675.210938 187.111649 11496.8125 187.14798 126460.632812 188.151566 5292.970703 189.111633 10853.027344 189.127426 89432.507812 189.14296 6584.265137 189.148743 7229.283691 189.163864 102667.054688 191.143021 74522.070312 191.17952 7444.782715 192.101913 340202.03125 193.105957 7153.922852 193.123093 8259.918945 195.118774 5634.675293 195.137589 5807.002441 197.132828 39250.332031 198.135544 5281.858887 199.112045 6930.6875 199.148438 103727.296875 201.16362 165428.640625 203.143158 109695.914062 203.17984 72569.203125 205.158752 36072.753906 206.118042 32108.248047 207.12262 6015.466309 209.133423 7369.591309 211.148254 203076.296875 212.150238 5211.788574 213.164139 98910.234375 214.167358 6436.53125 215.145203 44743.902344 215.17952 293112.59375 216.182831 11188.558594 217.123734 7572.87207 217.158951 76415.640625 217.194962 31067.675781 218.117599 19096.490234 219.175323 9834.811523 220.133438 22657.929688 223.150253 5295.612305 224.092072 6976.095703 225.164368 138140.84375 226.169022 6091.754395 227.126633 8215.106445 227.179428 105858.085938 229.158936 245233.96875 229.193939 100972.171875 230.161972 9259.261719 231.174561 75196.695312 232.133286 27134.347656 233.188858 6167.931152 234.148956 9781.988281 239.179688 115874.601562 241.195969 67400.140625 243.174454 97385.414062 243.210709 64544.359375 244.132645 16900.683594 245.190018 39004.710938 246.148849 38009.558594 251.178619 10746.209961 253.195251 6313.624023 255.209763 5636.354004 257.189636 69706.046875 258.14917 25530.318359 260.162994 8434.698242 265.196045 39317.511719 269.227264 5178.881348 272.163147 20680.462891 279.210571 21749.359375 281.22818 7893.511719 283.205658 11079.181641 284.165619 7446.526367 285.257446 5625.311523 286.179779 36307.886719 289.751007 5457.01416 293.210144 11371.62793 295.242004 101846.570312 297.220612 66634.867188 297.25708 81302.257812 298.181122 6583.598633 300.195709 21997.96875 311.238129 9685.6875 311.274109 22025.443359 311.310211 5568.587402 312.195984 10523.675781 313.272095 39963.316406 314.213196 8484.34375 321.257385 595943.375 322.260925 32969.363281 326.21051 20627.519531 328.293274 21646.998047 338.208954 36278.507812 339.268524 1186629.125 340.228455 19195.226562 340.272034 73209.90625 352.228241 10560.59082 357.277893 22670.925781 366.245056 6562.104492 430.306152 50016.082031 431.314972 6935.99707 447.348938 36825.359375 448.320923 1371939.375 449.324524 114792.492188 466.330414 115832.945312 467.330109 8249.896484 483.309967 39086.171875 484.344208 10496.972656 485.325745 33014.246094 END IONS BEGIN IONS TITLE=CCMSLIB00013579527 PEPMASS=484.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579527 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579527 SCANS=506 55.018398 9147.650391 55.054718 43146.714844 55.114033 1340.772949 56.058037 2554.503418 57.034058 13948.929688 57.070374 37330.738281 58.065617 25027.259766 59.049641 7470.940918 59.068882 2773.927002 67.054588 50229.277344 68.057861 2596.405762 69.033783 9451.554688 69.066628 3102.969727 69.07019 60570.84375 70.065651 1836.734009 70.073685 1999.323608 71.049393 16445.927734 71.052376 1193.258911 71.085823 53422.175781 72.044846 1885.877686 72.081131 6529.015625 72.08918 2468.220215 73.06498 2134.096436 74.096893 1622.993774 75.218956 1788.913818 76.148849 1450.622192 79.054359 28943.023438 80.508781 1274.714355 81.033646 2709.737549 81.070061 116044.359375 82.073311 9649.244141 83.049355 15684.453125 83.08567 93488.195312 83.093025 1645.9729 84.081146 2964.989502 84.089119 3015.354736 85.028465 9569.395508 85.064919 17207.902344 85.10128 19664.460938 86.104691 2248.107178 87.044075 3071.242432 89.059662 2139.582031 89.107079 3313.321533 91.054268 19033.857422 93.069939 65359.472656 94.073631 2077.507568 95.04924 22577.849609 95.07946 3675.484619 95.085548 110952.234375 96.088844 11262.816406 97.028366 1869.243652 97.064835 24853.425781 97.101227 80649.570312 98.104706 7288.369629 98.984116 8212.317383 99.044083 16455.044922 99.08049 44331.046875 100.083427 1719.728027 101.059776 8439.474609 102.091354 2173.379883 104.106987 6735.325195 105.069885 27646.107422 107.049011 7128.61377 107.085533 68322.804688 108.088821 3308.711182 109.064697 18144.712891 109.101227 76647.992188 110.060066 36183.0625 110.104729 3199.887207 111.044098 7757.331543 111.080399 41032.902344 111.116959 11263.041016 112.083771 2280.205811 112.119476 1788.166504 113.059387 3406.96875 113.096214 18395.435547 115.075333 2807.378662 117.069839 11424.033203 119.08548 39720.460938 120.088333 2474.706299 121.064857 10019.070312 121.092392 2284.815674 121.101105 54399.566406 122.104416 3732.688965 123.080521 20917.320312 123.116821 44386.875 124.084007 2779.033447 124.120369 3001.996338 125.059807 9087.977539 125.087532 3379.063232 125.096214 71781.132812 125.105431 2546.925781 126.09095 1643.901611 126.099533 6887.398926 127.07563 7446.830566 127.111786 11089.063477 129.054535 2073.85083 129.06958 3710.972656 129.091125 7463.732422 131.085556 17068.960938 133.101105 43629.851562 134.059372 3088.290039 134.104614 3390.316406 135.080261 22603.722656 135.11673 43427.292969 137.059891 3732.691406 137.096191 20460.962891 137.132736 18481.462891 139.075287 10151.671875 139.111755 17547.753906 140.078705 1990.185669 141.090744 12448.667969 141.127197 9568.298828 143.070145 1842.402466 143.085678 10152.407227 143.106766 10114.792969 145.101242 19940.277344 146.104202 2568.260986 147.080505 7839.991211 147.116898 38000.300781 148.120499 2577.154541 149.096329 17889.212891 149.132431 25869.722656 151.07515 8070.271484 151.112137 27280.052734 151.148224 6357.929199 153.091003 14065.682617 153.127609 7941.77832 155.010605 14796.464844 155.106949 15499.699219 155.143112 2188.544434 157.013992 2359.554688 157.085815 12067.213867 157.100494 14237.413086 159.080978 2775.758057 159.116714 25804.353516 161.096008 12637.806641 161.13266 28591.191406 162.136185 2517.759033 163.075256 2048.778564 163.111877 15825.288086 163.148026 14429.822266 165.091171 11341.632812 165.127121 12542.552734 165.593796 1823.76062 167.106812 10691.950195 169.087372 1930.286011 169.101105 3816.98999 169.121185 2462.422119 171.080887 3033.368164 171.10141 8108.560547 171.116959 12988.639648 173.021103 2979.676514 173.096161 3434.712646 173.117264 6452.749512 173.132477 12272.892578 175.096451 21475.515625 175.111832 12188.807617 175.148148 17000.998047 177.091476 2009.580078 177.12764 14747.962891 177.163376 7102.554688 179.106369 7780.064941 179.143127 2580.359619 180.065125 7192.918457 180.101273 2358.241943 181.085602 2292.710938 181.122604 7385.255371 183.102234 5175.581543 183.11644 8114.78125 185.080292 2210.863281 185.132248 11839.338867 187.036621 8589.200195 187.111679 8431.333984 187.148376 15105.757812 189.09436 2520.122803 189.111908 31597.945312 189.127533 11763.229492 189.163834 10600.875 190.116211 2320.140869 191.106522 8362.523438 191.14241 9367.852539 191.179352 3761.599854 192.10199 10643.157227 193.121872 7279.120605 193.1595 3527.925049 195.101837 6376.23584 195.138214 3546.080566 199.112457 3187.089355 199.131454 2340.580322 199.148193 11442.662109 201.12738 6560.052246 201.163803 9819.357422 203.143372 11083.089844 203.179306 10200.845703 205.122162 7915.080566 205.160217 2048.6875 205.193756 2545.839111 207.138336 2904.223389 209.116379 3262.035645 209.153442 6633.981445 211.1315 3826.503906 211.148575 9660.167969 213.111649 16308.618164 213.129745 2890.304199 213.163956 8471.587891 214.116852 2080.408203 215.143967 3254.003906 215.180374 13897.197266 216.1483 1661.208984 217.123688 2035.980469 217.141998 3198.308105 217.160217 3829.974365 217.195953 6746.991699 219.13916 2253.206299 219.173355 2340.328369 221.117126 2145.001953 221.153946 3847.626465 221.190491 6181.728027 223.168869 3423.870605 224.092041 44398.554688 225.163452 8489.698242 227.127396 28968.630859 227.180496 6697.631836 228.131729 6774.672852 229.158493 9599.675781 229.19603 3763.504395 231.122375 2752.85791 231.175522 2696.514404 233.153137 3021.921875 233.189316 2411.400391 235.131699 2688.4104 235.169876 2145.504639 237.18602 2256.547852 239.17897 3421.404541 241.197052 2953.766602 243.1745 3478.755615 243.21167 2557.452637 245.136154 3011.188232 251.20163 3304.317383 257.18927 6634.933594 257.213043 2858.498291 259.205261 2061.280518 261.220337 3942.517334 263.199585 3353.550293 275.199524 10998.12793 276.201202 6461.84082 277.186035 1871.89209 277.215515 15918.302734 279.231354 5909.887695 280.154327 2394.254395 285.220367 2675.952881 286.225311 2804.935547 287.200439 2466.335693 289.21582 3582.414551 291.196075 8934.244141 292.151794 1913.931885 293.210297 64099.957031 293.2435 2857.708984 294.213654 17229.677734 295.22522 3471.609863 297.218506 2544.393066 301.213806 2525.30249 303.228485 2160.161865 305.245453 2358.395752 313.21463 2146.709229 313.273193 52217.078125 315.192657 2053.11792 318.249298 1959.864868 321.253632 15954.691406 327.289368 2488.256104 328.292633 8279.810547 329.293854 3542.289307 333.205048 2529.144043 338.252716 2823.458496 339.268982 37275.183594 343.061035 1857.71521 384.307922 2060.919678 411.328339 2275.018311 413.304169 3073.812744 431.271881 2596.970947 447.350159 31116.115234 448.316101 43265.832031 449.326355 8441.334961 465.316559 3920.223145 466.337708 2870.969971 467.344147 4919.307129 483.320526 18651.841797 484.341827 119713.976562 484.410126 6753.401367 485.335785 19398.113281 END IONS BEGIN IONS TITLE=CCMSLIB00013579528 PEPMASS=492.316 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579528 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579528 SCANS=507 51.18261 1027.40271 55.05471 3383.98877 57.070187 1135.079224 59.049549 27714.380859 59.060989 2392.886475 63.121078 1211.209595 67.054733 2053.315186 69.033798 1584.204102 69.070152 5454.432129 71.08593 1417.436157 79.054459 1668.881348 81.069885 12802.459961 83.049278 1868.833862 83.085648 2695.794678 85.064735 5882.945801 85.373749 1588.202026 93.069801 12905.429688 95.049034 3010.45166 95.085342 12819.303711 97.064888 3491.16333 97.101021 2306.858398 99.044212 3290.876953 99.080078 2023.021973 100.0756 241590.59375 101.05957 15252.658203 101.079124 6154.106934 105.033554 11101.591797 105.069794 7298.450195 107.085655 17028.664062 109.064507 2340.448975 109.101295 12655.923828 111.080536 2374.967773 117.069893 1482.619629 118.077728 2058.744385 118.086143 64305.265625 119.085808 7382.572754 121.101112 12033.488281 123.080322 5868.304688 123.116928 2814.427734 125.095901 9077.063477 127.075241 1695.529785 131.085342 1576.672729 133.10141 10347.928711 135.116806 11653.193359 137.095932 2606.796143 139.0755 1554.409302 139.953323 1252.780762 145.100891 6735.430664 147.117096 11944.305664 149.059738 65142.816406 149.095764 2693.633545 149.132507 8493.032227 150.063385 2387.74707 157.101364 2240.499268 159.117065 9125.300781 161.096664 1902.333862 161.132401 12391.382812 163.074966 3174.350098 163.111404 2582.176758 163.148315 3144.776367 169.101242 1489.014893 171.116699 2188.79541 173.117935 1657.655029 173.132141 2167.342041 175.11145 3479.29834 175.147873 8774.879883 177.127884 7154.625488 185.131912 2792.200195 187.147888 2627.922607 189.111435 1485.792603 189.163513 2457.869141 193.049667 1766.530273 193.085602 13613.09082 197.132446 1749.097778 199.147888 5192.346191 200.128204 23538.265625 201.163818 6556.361816 203.143616 2373.616943 203.179688 2708.885986 211.148438 6590.149902 213.163391 6922.077637 214.144104 1585.128052 215.180237 18160.248047 217.159424 1813.389648 225.16478 1903.074585 227.128113 3403.352539 227.179321 3224.797852 229.158783 6549.957031 229.195511 5215.277832 239.17894 2667.654053 243.174576 3199.421387 243.211349 6136.180664 294.205902 1828.952026 297.219269 1820.292603 308.221863 2089.221436 320.224792 1875.713257 321.256256 16230.640625 339.268127 26107.498047 357.273987 1884.940063 398.171509 1761.318237 418.93338 1518.351685 438.338562 1830.920654 438.932617 1632.656494 446.3349 7511.975586 447.342834 7642.099121 456.346802 183298.71875 457.290375 2651.082764 457.349701 30227.189453 474.358307 41661.171875 475.36087 3056.7146 492.371002 6688.368164 493.276886 1575.421509 END IONS BEGIN IONS TITLE=CCMSLIB00013579529 PEPMASS=498.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579529 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579529 SCANS=508 50.826691 712.290833 50.951733 667.53894 52.586304 736.222168 55.054802 1667.752319 55.8643 791.507751 57.070354 741.492554 60.667103 682.72522 61.427586 684.730896 67.054604 7384.235352 69.070297 5197.228027 70.065575 968.962769 71.049492 1297.057007 75.026657 1260.94397 77.14637 765.382019 79.054512 4639.355469 80.403755 828.990417 81.07019 13712.758789 81.356056 808.658752 83.08577 5323.76709 85.065079 8139.961914 91.05439 1649.582275 93.070045 7530.195312 95.085754 12470.238281 97.065033 1727.699219 97.101357 1327.824951 99.080589 2082.140625 101.217545 822.42981 103.039062 1249.118896 105.070251 8328.532227 105.810738 808.7724 107.016594 960.893494 107.085869 16418.695312 108.011597 3383.282959 109.101578 12082.936523 110.684814 706.847717 111.080612 3405.337158 117.070305 1017.985779 117.091232 929.897766 119.08606 11095.796875 121.101593 14575.970703 123.080856 4070.859375 123.117294 6064.987305 124.043228 126502.242188 125.046524 3719.034668 125.096611 4721.178223 126.022476 103853.429688 126.038948 3494.27002 127.025749 1655.208618 127.112 1094.900024 131.086227 4499.893066 133.10173 10075.46582 135.117432 15618.605469 137.096771 1901.036865 139.112366 957.815308 143.086197 4021.376709 145.064957 932.038879 145.101608 7735.51123 146.104874 815.151123 147.081207 1259.487427 147.11734 14391.405273 148.120728 1046.533813 149.096542 7916.020508 149.13295 10826.581055 151.075897 1266.967896 151.112228 1561.632812 155.086288 988.020447 157.101395 5387.62207 159.117035 12596.428711 160.120941 1010.522522 161.132767 16340.915039 163.111908 3490.358154 163.148361 3866.637939 165.091568 3388.390137 166.580688 760.764099 169.101685 3988.575195 171.117462 4671.273438 172.120209 769.456726 172.720703 849.46759 173.096756 1206.206177 173.133072 7389.089844 174.136261 896.600952 175.112305 4777.869141 175.148773 9592.111328 177.127792 7450.666016 179.107285 1129.107544 183.063232 1038.71936 183.117645 1337.829712 185.096939 3639.497314 185.133072 7020.177246 187.112488 1995.400635 187.148758 6211.952637 188.115646 1097.785889 189.128204 5004.730469 189.164474 4655.027832 191.143509 3219.256836 197.133438 1644.705933 198.136963 1349.908081 199.112198 874.223328 199.149078 8207.816406 200.152237 1035.776001 201.128311 1120.748657 201.164719 13380.564453 201.201614 896.521973 203.143967 7634.811035 203.180252 2110.217041 205.159424 1684.607178 206.085068 10404.244141 208.064514 5808.65918 209.133102 1339.072876 211.148788 12794.277344 212.152527 1423.782715 213.164337 11036.668945 214.167496 1282.166382 215.143661 2060.49292 215.179932 16672.394531 216.18309 2062.721436 217.159225 1362.300537 217.195511 1891.332397 220.100342 1722.791626 220.112015 886.125732 221.153625 918.319153 225.164124 7802.912109 226.167923 1261.411865 227.14357 1801.553345 227.179825 7594.442871 229.159027 12017.87793 229.195206 8241.853516 230.162506 1398.056396 230.198395 1714.256104 231.174637 5045.04834 237.164047 1301.217041 239.179993 5772.945312 240.182953 1326.960571 241.19548 3594.168945 243.174744 4978.013672 243.211121 4213.554199 244.179092 1013.799377 244.214447 1142.956421 245.19017 1483.788818 253.195129 3995.781494 255.211746 2084.915771 257.190369 4609.413086 259.169495 1063.82251 265.195587 1542.315308 295.242401 1688.79541 295.986542 913.381592 297.22168 5195.64502 297.258087 1694.041016 298.224457 1599.535767 301.216919 1123.838501 303.194611 1064.521484 319.24234 3284.19873 321.258087 33990.828125 322.262115 8190.519531 326.178589 1545.408569 329.643341 1005.401733 331.190277 1180.432251 337.252991 5780.057129 339.268829 45498.746094 340.271912 16032.981445 340.291321 1469.998657 355.264313 1852.577393 380.225494 1738.370361 416.159088 1020.454346 431.265137 1327.405884 433.84787 1009.026306 435.30191 1569.197876 447.347229 1233.556274 453.260834 1169.135376 462.159119 1083.285645 462.26944 4206.102539 462.304413 74038.898438 463.273438 2074.084717 463.307373 27224.556641 464.282318 19089.451172 465.286713 1777.480957 480.278992 1545.370972 480.315002 3587.138184 481.304779 1158.189331 482.293915 15714.198242 483.296692 1723.209839 498.310364 889.567871 499.341125 1478.679077 500.335571 7445.478516 END IONS BEGIN IONS TITLE=CCMSLIB00013579530 PEPMASS=498.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579530 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579530 SCANS=509 50.826691 712.290833 50.951733 667.53894 52.586304 736.222168 55.054802 1667.752319 55.8643 791.507751 57.070354 741.492554 60.667103 682.72522 61.427586 684.730896 67.054604 7384.235352 69.070297 5197.228027 70.065575 968.962769 71.049492 1297.057007 75.026657 1260.94397 77.14637 765.382019 79.054512 4639.355469 80.403755 828.990417 81.07019 13712.758789 81.356056 808.658752 83.08577 5323.76709 85.065079 8139.961914 91.05439 1649.582275 93.070045 7530.195312 95.085754 12470.238281 97.065033 1727.699219 97.101357 1327.824951 99.080589 2082.140625 101.217545 822.42981 103.039062 1249.118896 105.070251 8328.532227 105.810738 808.7724 107.016594 960.893494 107.085869 16418.695312 108.011597 3383.282959 109.101578 12082.936523 110.684814 706.847717 111.080612 3405.337158 117.070305 1017.985779 117.091232 929.897766 119.08606 11095.796875 121.101593 14575.970703 123.080856 4070.859375 123.117294 6064.987305 124.043228 126502.242188 125.046524 3719.034668 125.096611 4721.178223 126.022476 103853.429688 126.038948 3494.27002 127.025749 1655.208618 127.112 1094.900024 131.086227 4499.893066 133.10173 10075.46582 135.117432 15618.605469 137.096771 1901.036865 139.112366 957.815308 143.086197 4021.376709 145.064957 932.038879 145.101608 7735.51123 146.104874 815.151123 147.081207 1259.487427 147.11734 14391.405273 148.120728 1046.533813 149.096542 7916.020508 149.13295 10826.581055 151.075897 1266.967896 151.112228 1561.632812 155.086288 988.020447 157.101395 5387.62207 159.117035 12596.428711 160.120941 1010.522522 161.132767 16340.915039 163.111908 3490.358154 163.148361 3866.637939 165.091568 3388.390137 166.580688 760.764099 169.101685 3988.575195 171.117462 4671.273438 172.120209 769.456726 172.720703 849.46759 173.096756 1206.206177 173.133072 7389.089844 174.136261 896.600952 175.112305 4777.869141 175.148773 9592.111328 177.127792 7450.666016 179.107285 1129.107544 183.063232 1038.71936 183.117645 1337.829712 185.096939 3639.497314 185.133072 7020.177246 187.112488 1995.400635 187.148758 6211.952637 188.115646 1097.785889 189.128204 5004.730469 189.164474 4655.027832 191.143509 3219.256836 197.133438 1644.705933 198.136963 1349.908081 199.112198 874.223328 199.149078 8207.816406 200.152237 1035.776001 201.128311 1120.748657 201.164719 13380.564453 201.201614 896.521973 203.143967 7634.811035 203.180252 2110.217041 205.159424 1684.607178 206.085068 10404.244141 208.064514 5808.65918 209.133102 1339.072876 211.148788 12794.277344 212.152527 1423.782715 213.164337 11036.668945 214.167496 1282.166382 215.143661 2060.49292 215.179932 16672.394531 216.18309 2062.721436 217.159225 1362.300537 217.195511 1891.332397 220.100342 1722.791626 220.112015 886.125732 221.153625 918.319153 225.164124 7802.912109 226.167923 1261.411865 227.14357 1801.553345 227.179825 7594.442871 229.159027 12017.87793 229.195206 8241.853516 230.162506 1398.056396 230.198395 1714.256104 231.174637 5045.04834 237.164047 1301.217041 239.179993 5772.945312 240.182953 1326.960571 241.19548 3594.168945 243.174744 4978.013672 243.211121 4213.554199 244.179092 1013.799377 244.214447 1142.956421 245.19017 1483.788818 253.195129 3995.781494 255.211746 2084.915771 257.190369 4609.413086 259.169495 1063.82251 265.195587 1542.315308 295.242401 1688.79541 295.986542 913.381592 297.22168 5195.64502 297.258087 1694.041016 298.224457 1599.535767 301.216919 1123.838501 303.194611 1064.521484 319.24234 3284.19873 321.258087 33990.828125 322.262115 8190.519531 326.178589 1545.408569 329.643341 1005.401733 331.190277 1180.432251 337.252991 5780.057129 339.268829 45498.746094 340.271912 16032.981445 340.291321 1469.998657 355.264313 1852.577393 380.225494 1738.370361 416.159088 1020.454346 431.265137 1327.405884 433.84787 1009.026306 435.30191 1569.197876 447.347229 1233.556274 453.260834 1169.135376 462.159119 1083.285645 462.26944 4206.102539 462.304413 74038.898438 463.273438 2074.084717 463.307373 27224.556641 464.282318 19089.451172 465.286713 1777.480957 480.278992 1545.370972 480.315002 3587.138184 481.304779 1158.189331 482.293915 15714.198242 483.296692 1723.209839 498.310364 889.567871 499.341125 1478.679077 500.335571 7445.478516 END IONS BEGIN IONS TITLE=CCMSLIB00013579531 PEPMASS=579.379 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] putative tryptophane conjugated chenodeoxycholic acid (clustered spectrum) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579531 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579531 SCANS=510 79.054573 11621.379883 81.070633 25730.474609 82.073883 4232.296875 83.049385 3370.745605 83.085922 11923.306641 84.081451 24076.773438 85.065361 6282.704102 86.096878 6602.04834 86.984924 3075.867188 91.054398 8226.216797 92.304085 3189.756104 93.070389 19526.152344 95.049675 6037.171387 95.086212 18481.800781 97.065384 6410.188965 97.101402 6443.418945 99.044472 6365.329102 99.08062 7909.034668 105.070091 15546.615234 107.086128 22716.359375 109.101662 21599.814453 111.080826 4892.529297 116.070366 8135.583008 117.069649 4095.819336 119.085533 15148.649414 121.064941 4292.953613 121.101669 21582.451172 122.060226 3761.051758 122.47081 3325.27124 123.080269 10207.96582 123.116676 6280.708984 125.096199 17113.089844 130.065613 16748.197266 131.085358 13023.75293 132.080475 7251.895508 133.101639 17958.365234 135.080063 4774.702148 135.117172 21019.777344 136.267914 3126.087891 137.05896 2983.543945 137.095978 5385.184082 143.085419 5374.278809 144.080292 9365.617188 145.100983 19698.939453 146.06041 33302.789062 147.117218 18971.234375 149.095947 8952.439453 149.132004 12013.447266 151.111984 8898.227539 153.090546 3879.501709 153.127151 4095.751953 155.085403 4700.192871 157.100662 9061.922852 159.080292 5539.541992 159.091843 61289.464844 159.117142 17605.664062 161.096024 4218.319336 161.132385 16135.28418 163.112045 4799.445312 169.100555 4468.820312 171.116745 8923.68457 173.132294 12659.40918 175.111191 6314.193848 175.147797 11343.836914 176.99234 20274.025391 177.054153 6685.339355 177.126984 11329.569336 177.163223 5139.970703 183.117004 4735.032715 185.132568 11176.217773 187.086349 5214.74707 187.112564 4164.203125 187.14772 9052.84082 188.070847 349003.8125 189.126663 3776.669434 189.163391 6638.407227 191.142883 3716.585693 194.987686 4638.799805 195.003204 60603.257812 196.006149 4541.796387 197.132507 4738.532227 199.1474 11073.845703 201.128403 3585.562988 201.163437 13050.87207 203.143265 5414.077637 203.17868 4159.111816 205.097397 181459.765625 209.1138 4373.125977 209.751175 3958.32373 210.12648 6731.202148 211.148621 21529.167969 213.164093 20602.552734 215.144363 4270.120605 215.178909 20878.830078 217.121368 4380.081055 217.15889 6002.712891 225.163361 14782.474609 227.179184 8744.271484 228.13855 17813.21875 229.159088 22676.322266 229.194763 15240.55957 231.174133 5408.821777 238.045639 19820.626953 239.047684 6060.907227 239.178375 9608.849609 241.193771 10614.442383 243.110123 4061.413574 243.173187 10485.774414 243.210373 4875.470703 247.169769 3594.711182 249.184555 4737.06543 251.179459 5676.062988 256.132538 14680.527344 257.189697 7875.245605 267.209778 4123.025879 277.217255 6449.066895 287.137451 10919.936523 295.151642 4798.516602 295.239044 3879.443359 297.220245 10161.775391 297.25412 7560.805664 321.163513 5579.850586 321.22406 5992.378906 321.257935 72046.265625 322.162781 6531.73291 323.212402 109727.601562 339.230927 6338.053223 339.268677 102980.1875 349.233368 7862.994629 351.207489 34355.992188 440.374756 3694.689941 443.250183 9387.951172 444.257324 31251.222656 464.289215 7739.77832 485.317383 5926.37793 487.298218 17242.408203 497.354645 7062.831055 499.330933 8352.887695 517.345703 10286.071289 518.286499 4991.61377 525.333374 5389.054688 529.318909 4644.95752 533.344421 4698.658691 543.358032 202241.84375 561.337646 37036.265625 561.876709 3639.749023 579.347046 233564.265625 579.558228 6762.531738 END IONS BEGIN IONS TITLE=CCMSLIB00013579532 PEPMASS=589.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 196.1211; sirius atomic difference: 10C, 16H, 2N, 2O; buddy atomic difference: 10C, 16H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579532 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579532 SCANS=511 55.054577 14454.450195 57.349541 7225.145996 61.289783 6774.321289 67.054207 21168.458984 68.962791 9230.126953 68.966133 19219.275391 69.069839 32673.878906 79.054115 17079.125 81.069832 63143.800781 83.085449 19865.384766 84.044525 39190.296875 85.06469 13937.104492 86.096436 2188644.5 87.099701 11303.617188 88.112114 122654.726562 91.054123 15120.879883 93.070038 41904.929688 95.085777 58530.054688 97.06485 26684.373047 102.055046 243741.140625 103.106987 7060.529785 105.069901 33715.234375 107.085495 57067.449219 109.101326 31641.580078 119.085358 43031.671875 121.101097 39133.789062 123.080017 10073.201172 123.117027 16350.696289 124.112152 25202.183594 125.096245 14991.319336 131.085968 26205.925781 132.102005 36611.390625 133.101013 46079.273438 135.116516 58949.488281 140.106934 65618.171875 143.086014 17270.152344 145.101501 41232.109375 147.116959 42688.953125 149.132782 29560.701172 151.11203 9588.421875 157.101608 24304.535156 159.116974 57758.53125 161.132721 37796.96875 168.101486 38670.050781 168.138077 77780.34375 169.100906 10182.03125 170.117737 160033.0 170.131836 13104.641602 170.154083 63627.667969 171.115677 15953.563477 173.132812 28188.339844 175.148209 12593.294922 177.127014 9715.745117 183.116302 17486.736328 185.132507 55405.160156 187.148849 24434.525391 189.128708 9942.395508 191.143204 8777.541992 197.12973 15809.834961 198.112 37208.332031 199.147568 45319.882812 201.164185 31793.416016 203.142776 9231.417969 203.178848 13730.520508 206.358307 8218.788086 209.133087 19684.376953 211.14801 71442.828125 213.163467 63387.660156 215.13945 183626.3125 215.179703 37674.339844 217.159348 13148.703125 221.154037 8420.536133 225.164108 49061.277344 227.143936 17681.605469 227.180664 36092.324219 229.159195 37309.132812 229.194977 16388.386719 231.175461 10588.950195 239.179764 23971.191406 240.679596 8451.24707 241.196625 23828.857422 243.176285 20101.421875 245.190216 11679.753906 255.211487 12468.916992 257.190399 11983.535156 265.196289 12912.645508 295.242371 136622.84375 297.183594 10527.688477 297.221832 33095.617188 297.258087 40078.8125 311.275238 25321.539062 314.248138 12418.757812 316.265656 9992.301758 319.243805 27433.574219 321.258331 251617.734375 337.252686 55997.539062 339.268707 310972.15625 357.280701 20992.453125 424.357391 868778.5 442.366974 141204.453125 452.352264 565904.6875 470.361938 225034.140625 488.372406 42179.808594 542.420227 7674.378906 553.398987 142169.71875 553.47876 14097.746094 571.406799 57496.417969 592.883301 8074.114746 END IONS BEGIN IONS TITLE=CCMSLIB00013579533 PEPMASS=466.253 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 56.9578; sirius atomic difference: -6C, -5H, 5N, 4O; buddy atomic difference: -1C, -5H, 3N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579533 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579533 SCANS=512 75.044617 16459.189453 76.03994 44582.246094 79.05468 5910.637207 81.070358 11898.038086 83.143593 3322.389893 84.081337 4459.049316 85.065208 7669.45166 86.09668 9355.706055 86.172005 3930.916016 86.176407 4163.584473 91.05452 6386.470703 93.070061 10884.197266 94.062965 14516.131836 95.085793 16947.308594 98.096992 4755.802734 105.070053 10130.194336 107.086098 16929.689453 108.078659 40456.5 109.101204 9569.077148 110.850761 5472.078125 110.857086 4939.460449 111.080559 10795.600586 114.055191 4062.44751 119.085442 9289.353516 120.080124 4085.534668 121.101433 9595.205078 123.116745 3331.932617 125.059677 8515.6875 126.091095 3888.369873 129.06958 3842.391602 131.085052 10472.294922 133.100983 11819.210938 135.116486 11598.926758 138.091553 3797.264404 139.07518 8806.939453 140.068237 66537.4375 141.171066 3752.491699 143.085419 6934.445801 145.10112 18627.234375 147.116714 9529.649414 149.095444 4670.415527 149.132629 4371.479492 150.052841 27964.759766 150.089386 10733.727539 151.555374 3891.41333 152.068176 139519.421875 152.10611 4472.14209 154.083817 188012.671875 155.086014 5384.696289 157.101212 12321.671875 158.081207 46154.980469 159.11734 20845.255859 160.112045 6960.896973 161.132034 12864.394531 162.075317 3859.587158 163.072723 29456.541016 163.084412 7506.765625 164.068085 82627.789062 164.105179 10117.201172 166.083801 201717.125 166.121048 5313.075684 169.101517 7999.719727 171.116318 10505.707031 173.132675 7456.158203 175.086563 13725.501953 175.111969 5879.925293 175.147873 5499.915527 176.092056 16260.954102 177.088348 95468.867188 178.047089 8463.601562 178.084961 11590.980469 178.122543 4089.040527 183.116608 12099.227539 185.132156 12731.595703 187.111465 5277.459473 187.147232 6609.275879 189.102203 6400.112305 189.127411 6623.093262 190.106049 6319.723633 192.062836 11506.310547 192.099243 12733.676758 192.137146 4289.913574 194.078766 16959.464844 194.117279 31793.595703 195.099014 13726.889648 196.058533 21274.796875 196.094467 53089.902344 197.132416 5506.880859 198.11232 7342.958496 199.148102 31398.263672 201.126892 4771.674805 201.162354 6890.740723 203.142548 6042.804688 207.098679 51638.28125 207.115967 4085.480225 208.094376 20619.224609 208.132477 41191.300781 209.090698 3815.390137 209.114471 6857.98584 209.132385 77819.546875 210.073593 16796.240234 210.110046 45049.859375 210.149811 6031.71582 211.147217 20648.265625 213.163544 53308.085938 215.141693 4437.932617 215.178619 4765.707031 219.146576 40436.992188 221.162186 23834.435547 222.073547 4686.645996 223.129501 13413.436523 223.148407 12177.397461 225.164337 22846.888672 225.307556 3583.804443 227.14299 50549.40625 227.178864 34801.875 229.156677 12619.981445 233.162338 14785.564453 235.141632 204764.953125 235.178833 10018.438477 237.10788 8179.105957 237.163284 11588.475586 238.143799 4362.545898 239.124893 6111.927246 239.178833 15568.510742 240.085327 7124.299805 241.157944 11395.734375 241.195099 19491.806641 243.173477 6150.15625 247.141464 12487.125 249.157593 77106.109375 251.136902 11133.489258 251.179306 4316.024902 253.140106 12877.358398 253.195114 4452.464355 255.174347 9810.541016 260.176514 11826.039062 261.155792 6709.619629 261.179688 12837.942383 263.136719 75123.03125 263.166199 5176.625488 263.179138 9826.050781 265.152222 734675.25 275.195221 8147.423828 277.152649 31133.998047 277.195038 6654.655273 279.167786 305211.8125 281.190643 5157.931152 283.150879 21635.035156 285.180389 11636.300781 289.154266 4431.936035 291.131958 123832.679688 291.166321 17454.359375 293.14624 8320.730469 293.226166 10245.267578 295.208313 8742.907227 295.242371 13415.999023 305.148071 54899.445312 305.183472 9532.498047 306.181763 22838.494141 307.163086 28740.966797 307.198608 39478.78125 308.157288 7525.507324 309.141815 275757.75 309.178284 177463.25 309.215393 8531.21582 309.255249 11624.542969 316.191895 4571.183105 319.241852 129934.9375 320.195404 12439.950195 321.203552 15455.242188 323.15741 83001.414062 323.194092 41862.054688 335.157898 10296.339844 335.196655 13142.161133 337.252411 218255.171875 349.17395 8395.045898 353.167999 136951.4375 355.262115 8240.635742 367.183075 28135.453125 394.27005 5514.731934 402.239258 15893.53125 408.211273 6007.069336 412.284576 356658.625 420.268219 12676.787109 422.226074 941189.5625 430.295044 75000.453125 431.297577 8106.291504 444.267548 4282.45752 448.239807 18628.490234 466.252014 1528110.625 488.270172 5960.186035 END IONS BEGIN IONS TITLE=CCMSLIB00013579534 PEPMASS=461.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579534 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579534 SCANS=513 54.641541 1061.478882 55.054726 22407.599609 57.070354 17721.501953 63.245613 1296.149902 64.6222 1296.387085 67.054611 20297.896484 67.934669 1324.815796 69.07019 84762.140625 70.07341 2433.377686 71.04937 1946.009155 71.085823 12222.466797 79.05452 9607.267578 81.070038 103956.023438 81.985107 1237.481689 82.073151 6205.788574 83.049118 5415.19873 83.0812 2146.461182 83.085663 46037.902344 84.080765 1716.575562 84.088898 1703.696777 85.065041 11293.685547 85.100929 3110.476318 87.044151 1823.003296 89.059669 3234.54248 91.054268 3178.7854 93.069939 30281.185547 95.085541 113285.351562 96.088806 8191.341797 97.064987 2725.773438 97.101273 34061.664062 99.080261 7279.394531 101.059227 1526.779175 105.069855 18704.011719 107.085503 32038.763672 108.011574 2490.107666 109.10128 83989.40625 110.104553 8671.460938 111.080589 8067.124512 111.116875 21089.53125 112.120415 1420.406738 117.069885 2446.122803 119.085663 27706.171875 121.06485 2031.158081 121.101219 25248.972656 123.080879 5324.735352 123.116966 54423.128906 124.120155 5721.316895 125.060661 1557.610962 125.096397 3202.29126 125.132385 2544.394531 126.022141 117922.898438 127.111786 3156.013672 131.085785 12356.883789 131.245071 1523.71521 133.086166 1686.735474 133.101456 27318.568359 135.080719 8548.053711 135.11702 30363.929688 136.0755 2310.220947 136.120316 2485.328857 137.059998 1988.829468 137.096359 12071.023438 137.132706 39011.242188 138.136703 2157.495605 139.075363 7110.300781 139.11174 3112.65332 143.085587 12097.423828 145.101089 19532.023438 147.117142 23919.724609 148.350082 1386.044189 149.096252 291655.53125 149.132248 18124.574219 150.099487 22316.894531 150.135803 1549.435669 151.075394 14970.875977 151.112396 1388.982056 151.148331 8847.407227 152.078552 1722.393066 153.091187 2610.783447 153.127457 2920.269287 155.085907 1958.730591 157.101273 11680.476562 159.080246 1773.949585 159.116821 28881.689453 160.119751 2281.272705 161.096344 7540.39209 161.132324 16508.40625 162.136398 1436.642334 163.111969 13323.453125 163.148041 11402.073242 164.037262 1726.254639 165.091125 571153.625 166.094528 66680.3125 167.070618 3189.500488 167.097168 1776.844482 169.101105 8181.343262 171.080429 44124.550781 171.116806 12212.306641 173.096146 5908.438965 173.132629 11921.956055 175.075302 9456.458984 175.111923 15841.803711 175.148071 11147.493164 176.082108 1647.649902 176.152649 1486.429932 177.091278 35277.457031 177.127426 5916.209961 177.16394 9142.923828 178.095123 6930.291504 179.070282 3202.479004 179.106857 14857.313477 182.081161 1850.937134 183.117279 8966.923828 184.073807 1812.504761 185.096542 6640.597656 185.132431 19584.003906 186.13681 2297.306396 187.112152 11213.49707 187.148254 6789.279297 189.091446 18052.474609 189.127335 20793.058594 189.163773 7045.547363 190.096207 2185.706787 190.130463 1725.540894 191.106827 37011.207031 191.143753 2041.248413 191.180222 3057.463867 192.109955 2310.215088 193.122284 2316.489746 195.118011 1933.205688 197.132965 8487.047852 199.112579 5659.39209 199.148743 26857.484375 200.151901 3033.959961 201.127899 8346.988281 201.164078 9525.491211 203.106735 31214.044922 203.142899 14021.84668 203.180161 5357.907715 204.110352 7056.095703 205.122681 66560.695312 205.195404 3430.45752 206.125839 8797.245117 208.064178 27259.984375 209.096466 2418.004883 209.13266 35581.65625 210.136765 7274.562988 211.111893 64964.984375 211.148193 9270.345703 213.127701 2940.9104 213.164078 21504.046875 214.16774 5619.783691 215.142868 2614.179932 215.179596 8538.229492 216.114273 1866.590454 217.122559 24787.121094 217.158142 2192.38916 217.19339 2018.544067 218.118774 1968.55835 219.139145 13712.551758 220.141342 2222.586426 223.14827 5580.081055 225.164215 11069.602539 227.1436 35769.570312 227.179199 23776.035156 228.14624 2068.961914 228.184036 1600.46167 229.122787 2223.78833 229.158615 6570.117676 231.138031 25133.115234 232.140945 5736.00293 235.150253 1757.807739 237.162659 3234.203857 239.179718 3291.908447 241.158157 2679.351807 241.194489 14083.485352 242.198578 1887.495605 245.154236 11641.069336 246.156815 1873.202026 255.174011 6555.285645 255.210297 2706.681152 257.190186 1632.677124 259.169128 2244.097412 263.178162 2502.881348 273.18576 2140.826172 273.257294 2191.523193 274.111908 1899.803955 274.257324 1838.278687 275.19751 1923.82959 277.194122 1879.776367 281.187836 1751.978882 283.206787 1646.429932 287.198944 1679.05481 287.235107 1643.666138 291.267914 1752.265503 293.223663 2035.068848 295.204559 2012.970947 295.242432 5690.484863 309.256439 2392.364746 315.231689 2552.166992 319.241638 41242.136719 320.245544 9908.113281 337.252197 77955.765625 338.25415 15911.274414 357.27536 1821.496216 365.318085 2101.908203 369.276886 2261.769531 371.294373 8775.893555 374.56369 1452.056763 407.332672 2083.173096 425.341064 42779.445312 426.3461 16245.519531 443.351959 16407.283203 444.357208 3050.734863 447.34787 22265.800781 448.35025 11043.568359 462.267059 73061.9375 462.396576 2808.117188 463.26886 17746.6875 474.603333 1533.478149 END IONS BEGIN IONS TITLE=CCMSLIB00013579535 PEPMASS=449.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 40.0028; sirius atomic difference: 1C, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579535 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579535 SCANS=514 51.88081 1676.934082 55.018429 19854.296875 55.054714 35088.210938 56.756866 1385.893311 57.034138 12477.438477 57.070538 9824.129883 59.049622 6162.166016 59.221096 1444.506226 67.054573 46455.226562 67.874664 1448.34082 68.057976 1841.007202 69.034096 7906.26709 69.070244 52896.960938 70.065712 6793.79834 70.073723 2089.967041 71.049507 27685.759766 71.085739 13233.672852 72.081543 2189.662598 73.065422 2055.78125 76.039543 24585.902344 79.054428 45005.664062 81.033768 9804.056641 81.070091 150473.140625 81.346634 1791.404419 82.073639 10566.240234 83.049377 24525.378906 83.085716 40075.835938 84.081383 7749.150879 84.088913 1755.79126 85.028885 3739.581787 85.065002 73755.820312 85.101723 1737.040161 86.06826 2353.883789 86.096825 9994.818359 87.044136 12282.037109 89.918396 1509.94751 91.05423 31530.240234 91.058739 1909.222534 93.069992 75204.476562 95.049225 32191.144531 95.085602 97601.984375 95.091248 3664.408447 96.089218 3525.011719 97.064873 51189.558594 97.070824 1733.956055 97.101189 38027.832031 97.106201 2269.676758 98.104744 2460.124268 99.043999 30262.523438 99.080521 85350.703125 99.086624 3310.840576 100.083855 2595.958008 101.05986 19623.154297 105.069939 64708.085938 105.076431 2343.218994 106.07312 3096.312988 107.049133 20923.166016 107.085617 73552.132812 108.081276 7052.990723 108.088638 6342.982422 109.065018 30577.779297 109.101295 48466.5 111.04438 15220.402344 111.080467 30032.501953 113.059708 17723.585938 113.096138 14993.261719 115.039528 7697.194336 115.075905 8187.516602 116.070816 1994.439941 117.056145 1771.966064 117.070114 26394.271484 119.050011 1873.64917 119.085625 66397.882812 120.08107 4058.679688 120.08918 3327.565186 121.064781 25990.507812 121.101303 60549.535156 122.104912 3298.753174 123.044121 3519.570312 123.080482 79717.539062 123.116585 15681.333984 124.076103 2598.885986 124.08445 8965.444336 125.060181 13725.049805 125.096207 66152.84375 126.091629 9180.414062 126.10009 11437.546875 127.039497 2323.25415 127.075768 11483.058594 127.112175 4034.359863 129.054901 11737.423828 129.069901 18186.208984 129.091827 2604.962646 131.085526 59659.113281 132.080826 1733.934937 132.089737 2764.355713 133.065002 25478.578125 133.101242 78839.992188 134.028214 2246.520752 134.105209 5803.40332 135.080612 31847.048828 135.116821 31105.212891 136.061874 18893.771484 136.084229 2921.618896 137.045715 43279.476562 137.059082 17747.166016 137.096252 27339.607422 137.132904 1959.958862 138.091141 2564.389648 139.075363 13252.822266 139.111633 15112.446289 141.070648 9200.938477 141.091095 13527.582031 143.070984 8116.055176 143.085754 33319.492188 143.094559 1940.626221 143.107025 9074.207031 144.089569 2081.545166 145.065475 7508.148438 145.089859 3131.894775 145.101212 63290.792969 145.112656 2293.628418 146.027527 2256.459717 146.105347 4015.746826 147.068832 2369.739746 147.080475 29145.064453 147.090927 1710.965332 147.11702 51698.414062 148.120941 2540.178711 149.060287 3088.447998 149.09639 36628.074219 149.132767 19775.871094 150.090698 2099.745361 150.101074 2019.460693 151.075485 27787.080078 151.112534 10932.960938 152.05777 2901.200439 152.079803 2072.881592 153.091156 17712.404297 155.073624 2680.585449 155.085526 17936.205078 155.107117 6057.96582 157.06398 2591.725098 157.087189 2689.805908 157.101273 46775.992188 158.081955 12485.72168 158.107193 2992.531738 159.080704 15732.943359 159.116989 52940.324219 160.121384 6582.010254 161.060913 2753.413574 161.096313 24839.074219 161.13266 38650.125 161.144806 1784.829102 162.091309 2500.174805 163.075974 10427.241211 163.111954 26843.203125 163.149704 3633.564941 165.09111 21301.462891 165.128586 7970.068359 166.08696 7427.806152 167.071609 2554.910156 167.086639 8114.043457 167.106598 11846.619141 168.102402 16135.694336 169.086563 9886.106445 169.102295 31112.304688 170.105392 3045.007568 171.081116 3345.627686 171.10228 10368.416016 171.117569 36933.351562 172.120621 3528.010986 173.095932 20063.830078 173.132339 31925.751953 174.136566 1964.907227 175.076202 7628.283203 175.11171 39875.203125 175.148163 14964.180664 175.933395 1666.738647 177.091064 13819.74707 177.127258 18470.583984 177.164383 2846.741699 179.07103 3280.940674 179.085495 5868.509277 179.106064 12093.307617 179.144424 2552.627197 180.101761 34899.769531 181.085846 6981.765625 181.102844 16151.473633 181.12294 7423.34668 183.08223 3703.273682 183.102051 7983.272949 183.117844 37570.992188 185.096146 15540.125 185.132385 40110.226562 186.137604 2142.134766 187.080795 1528.414062 187.099808 15802.798828 187.112793 16977.5 187.148346 19137.486328 189.092087 8280.219727 189.112961 35592.019531 189.128357 18860.738281 189.164963 8591.65918 190.116531 6492.680664 191.106873 23092.210938 191.143539 6376.475586 193.102264 7766.738281 193.123154 26340.132812 193.159668 3388.777344 195.101746 3057.134766 195.117661 17689.001953 195.139023 8600.393555 197.097641 8501.977539 197.132645 32232.117188 199.111649 20941.673828 199.148453 32071.955078 200.152634 2457.776855 201.09201 7001.057129 201.112427 4646.566895 201.128174 23908.849609 201.163879 12246.401367 202.131882 2234.844971 203.107529 9343.382812 203.143402 16995.876953 203.17955 2480.888184 204.148636 2161.710449 205.123077 14418.276367 205.159485 3031.436523 207.101181 3221.928223 207.118256 10612.165039 207.139542 12243.911133 209.099213 3615.382568 209.116882 8167.163086 209.133667 39020.8125 209.152679 2953.692627 210.137451 8371.761719 211.113235 9058.06543 211.132919 9880.948242 211.14949 24644.927734 213.0923 2452.984375 213.110992 2966.837402 213.128265 18162.505859 213.163727 26247.462891 213.181976 1982.378906 215.108307 9515.943359 215.144379 10976.87793 215.180878 8370.394531 217.123306 23980.523438 217.160629 3322.210449 219.119034 4060.94165 219.139359 17358.201172 219.175949 2593.563965 221.115646 2634.434814 221.133545 12830.745117 221.154999 22637.650391 222.139496 2218.307129 223.112991 7868.407227 223.131607 4838.046875 223.152008 14565.307617 223.169556 4780.249512 225.12915 13791.958984 225.164673 18619.693359 226.169449 2880.966797 227.107086 4427.815918 227.126999 132640.21875 227.177444 12268.303711 228.129944 28577.511719 229.124161 10016.454102 229.158386 15569.007812 231.139542 11209.328125 231.174683 2335.014404 233.134537 4403.526855 233.155746 10412.544922 235.113617 3157.403076 235.148575 9657.875977 235.169983 4168.175781 237.128174 8100.725586 237.167313 15308.417969 239.144287 8830.974609 239.181396 10967.461914 241.159729 10277.4375 241.196365 11599.259766 243.123444 16087.050781 243.176086 9850.237305 244.126831 3988.266846 245.135361 24212.470703 245.191788 2943.440918 246.142349 6463.439941 247.130936 2183.439209 247.17128 10009.379883 249.110626 2474.45874 251.143463 7354.646973 251.179825 10095.426758 253.159668 10606.402344 253.196609 8336.938477 255.139801 8521.979492 255.176178 13015.201172 256.214233 1925.238892 257.155334 10263.541016 257.191406 3968.96582 259.171021 9546.011719 261.165344 2389.190918 261.187042 7905.25293 263.180634 2536.408691 263.20462 2848.212158 265.160065 8351.175781 265.19516 2569.647217 267.13974 2403.280762 267.175598 11676.195312 267.209564 1755.630493 269.154602 6993.325684 269.190338 10118.979492 271.172119 7929.924316 271.205505 3775.929932 273.153992 1934.791138 273.186432 9671.571289 275.175537 3989.460205 275.2034 3745.194336 277.195129 2675.625 279.175293 11494.09082 281.156219 4208.078125 281.192108 8225.307617 283.169922 10983.547852 283.203735 2887.708984 285.187073 9584.932617 287.201172 5584.960938 289.217438 3403.786621 293.188141 9729.669922 295.173065 3337.955811 295.206207 6917.28125 297.186188 10679.879883 299.169586 2884.783691 299.200073 14363.981445 301.184082 3878.234863 301.218719 7336.235352 303.168091 2065.557861 303.23056 2781.923584 305.18454 7045.670898 307.201385 3337.998779 309.183472 2552.291992 309.256744 2061.229492 311.165741 5576.327148 311.201233 13954.366211 311.23291 1938.289795 313.18396 5716.410156 313.217407 8066.547363 314.220581 2575.877197 315.197754 6682.947266 315.234222 8130.575684 318.206757 2058.16748 319.205475 5944.454102 319.24408 20159.5 320.246765 7524.503418 321.218628 2383.671387 323.201721 7569.950195 325.182556 6566.082031 325.218079 2124.506104 327.232697 2370.618652 329.212799 2582.477051 331.194641 2193.339111 333.169067 11262.865234 333.206421 5435.754395 335.238617 2317.400146 337.214935 6300.580078 337.25177 30455.001953 338.257843 15456.574219 339.233063 2879.111328 341.215576 4064.186035 343.192261 2068.639893 343.230682 2511.797119 345.208313 2237.955078 347.222687 2663.315918 349.255157 3189.690918 353.249451 8038.660156 355.227661 2910.075439 359.231018 9023.445312 367.265228 8343.539062 373.240845 7612.296387 377.211914 4262.98291 377.249115 19235.193359 385.276703 3771.164551 391.212128 3794.064697 395.221893 3821.048584 395.25885 24701.972656 395.299957 7174.98291 404.302338 2144.231689 412.286133 34872.453125 412.330017 2174.33667 413.221313 47813.414062 413.275543 34932.089844 414.220642 23121.373047 418.889648 1798.518188 430.297791 2990.005127 431.239258 10649.020508 431.285339 18016.357422 432.23645 1938.647827 447.347198 30152.539062 448.244507 3917.438477 448.306427 97303.796875 449.146851 3725.106201 449.254425 146583.859375 449.309418 61136.835938 450.256561 19862.3125 450.320648 3201.671875 END IONS BEGIN IONS TITLE=CCMSLIB00013579536 PEPMASS=449.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 40.031; sirius atomic difference: 3C, 4H; buddy atomic difference: 3C, 4H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579536 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579536 SCANS=515 55.018299 4630.506836 55.054718 18392.990234 57.033928 9939.902344 57.070286 11617.822266 59.04953 9960.792969 67.05452 56819.609375 69.03376 3825.227783 69.07016 47080.304688 70.065384 29830.849609 71.049377 11391.233398 71.085495 1805.915894 71.385689 1561.20813 72.081169 1894.583618 73.028778 3669.959473 76.039482 3441.535889 77.129486 1654.827881 79.05455 16487.220703 81.069992 106622.5625 82.073196 2175.865723 83.04924 24906.193359 83.085648 23759.921875 84.044609 1986.621948 84.08094 2929.728027 85.028542 10784.486328 85.064865 115748.710938 86.06826 2676.352539 86.096458 18152.925781 87.043968 12015.371094 89.059715 23249.394531 91.054062 15245.745117 93.069862 60225.90625 95.049026 3396.219727 95.085495 105812.070312 96.088943 3232.507568 97.064781 124275.421875 97.101219 23496.808594 99.044312 4207.806152 99.080475 37447.332031 105.069855 59785.160156 106.072617 2132.957031 107.049232 3577.525635 107.085487 79261.976562 108.088646 2495.950195 109.064888 23754.509766 109.101166 174051.15625 110.104355 7128.484375 111.080307 11584.253906 111.116814 4056.213379 113.059509 2550.339844 113.096092 28642.792969 115.075218 12241.952148 116.069885 1913.500244 117.069778 11093.512695 118.085213 1717.751099 119.077461 3638.872803 119.085518 72927.148438 120.088951 2041.278076 121.064728 40489.5 121.101105 61758.675781 121.109306 3243.657227 122.067848 3600.053223 123.080444 31630.492188 123.116608 29457.087891 124.083145 1858.291016 125.059799 16703.25 125.096077 42491.121094 126.020462 1676.519531 127.111664 18800.333984 129.069733 4560.255859 131.085464 64101.550781 132.088669 4674.40332 133.065002 4528.423828 133.085754 11415.225586 133.101105 90844.0 135.080536 17967.751953 135.116608 45661.226562 135.125793 2792.834229 137.045731 7509.027832 137.096252 17768.652344 137.132599 15375.328125 139.111755 3446.959717 141.090942 3483.776123 143.085495 116669.398438 143.105972 19133.941406 144.089142 3725.704102 145.10112 163059.609375 146.104477 8741.868164 147.080399 21422.441406 147.11673 72686.859375 148.119339 2504.974121 149.096359 20331.634766 149.132446 39527.570312 151.111801 3972.577881 151.148071 2828.490967 153.102524 1847.460938 153.126984 2934.851318 155.08551 23819.146484 157.101166 74298.78125 157.451172 1836.561768 158.104721 2394.328613 159.080307 12656.392578 159.116821 95903.515625 160.120743 3159.599121 161.096237 42952.53125 161.132538 41084.617188 162.100128 1814.623291 162.136673 2021.758301 163.111603 26529.550781 163.14827 20906.287109 165.092911 2374.16626 165.127335 7620.575684 169.101151 47181.984375 170.104523 2176.999512 171.079926 4015.233643 171.116791 133975.9375 172.120117 9874.164062 173.082413 3097.397705 173.09613 54010.25 173.132462 78978.546875 174.100037 6988.019043 174.136475 2821.344971 175.11171 52603.636719 175.148102 21821.046875 177.127258 10364.519531 177.163223 2115.066895 179.143311 2759.418457 181.100998 11237.517578 182.106552 2066.409912 183.116837 60417.941406 185.096512 3158.682373 185.132172 54203.582031 187.111877 17697.607422 187.14801 32345.953125 189.127975 15599.193359 189.163879 15288.989258 191.106476 18231.865234 191.143234 2780.98877 191.178192 2722.262207 192.110138 9906.217773 193.100723 7929.919922 193.122208 28058.294922 195.116562 29081.148438 196.12088 2639.323242 197.095673 2371.455811 197.132324 56673.121094 198.136078 3927.668701 199.111603 7969.57959 199.14798 43556.652344 201.127594 14681.953125 201.163681 24155.271484 203.143036 7259.374023 203.179733 10694.395508 207.116348 14862.241211 209.132462 68294.40625 210.137802 8904.077148 211.111542 8641.919922 211.130402 3799.881348 211.148239 53810.078125 212.152863 2717.569824 213.127258 35038.550781 213.163208 26293.921875 215.143311 33208.011719 215.17952 11092.364258 217.159424 6861.327637 219.17392 4304.553223 221.132492 16939.199219 222.184433 2641.650879 223.148438 35472.445312 225.127838 20652.214844 225.163376 31174.439453 226.168137 2291.439453 227.143112 61858.769531 227.178299 14369.608398 228.14653 2569.104004 229.158539 43726.324219 229.194748 2254.256592 231.173767 2719.487305 233.189987 2404.512207 235.148788 13444.072266 237.127594 4277.395508 237.163971 26040.015625 238.080292 2057.048828 239.143158 28581.164062 239.179276 23125.408203 241.158554 50464.910156 241.194565 21445.794922 242.163101 2922.626221 242.19783 2274.140869 243.174423 20745.613281 247.147354 9641.610352 249.163757 81905.320312 250.168304 9626.12207 251.142181 3773.046875 251.17897 40244.929688 252.185547 2892.931885 253.139511 7623.589355 253.159744 11180.549805 253.194901 106219.0 254.048019 3985.31543 254.198593 9679.285156 255.174286 22485.224609 255.208725 12785.260742 257.155365 3190.52002 257.189453 2293.052979 259.206696 12741.183594 261.163971 3919.911621 263.179871 17004.638672 265.158478 26900.919922 265.194092 10223.235352 266.16452 7943.21582 267.174042 222755.28125 267.203705 8326.979492 268.180298 44651.660156 269.189392 57025.3125 270.193817 7805.294922 271.205566 34030.007812 271.236542 3042.671143 273.221802 2571.798828 275.180695 3661.399414 277.193787 23770.839844 278.19989 2715.450928 279.174835 8941.056641 279.210663 14739.579102 281.189484 21445.21875 281.223541 5846.629395 283.204529 11087.004883 285.185089 40582.746094 285.216705 4372.782227 286.187744 3711.739258 287.199768 22222.160156 287.232819 3970.212402 293.189056 10236.330078 293.226013 9888.740234 295.205017 132356.890625 296.208313 15366.286133 297.219543 22596.009766 298.225189 2668.551514 299.235168 8507.3125 303.210999 3333.149902 307.204163 8958.208984 309.220673 20355.064453 311.202484 3385.797363 311.235657 23961.044922 313.163849 3496.939941 313.21582 9940.855469 313.25 2265.878906 315.231659 4057.567383 319.240753 21150.933594 320.247009 3328.583008 321.221466 21835.007812 323.237213 8603.917969 325.253906 2846.055664 329.247375 23155.417969 335.234924 9675.057617 335.272888 2932.393311 337.252014 51407.578125 338.25531 8051.773926 339.233612 2949.249756 349.289825 2994.650391 353.245972 3228.376465 353.284302 4490.646973 359.272919 21244.988281 365.284393 21607.951172 366.292114 2234.232666 367.299988 2062.047607 377.283844 176417.390625 378.287689 20893.263672 383.29599 16934.121094 389.19455 2447.408447 395.294617 383702.46875 396.297852 52360.613281 403.148712 3101.223389 412.285522 7682.052246 413.305023 136704.40625 414.309326 16914.115234 431.315399 52145.144531 432.319946 7550.762207 447.345428 30512.193359 448.349884 2732.206299 449.217072 1886.921387 449.292114 3010.104492 END IONS BEGIN IONS TITLE=CCMSLIB00013579537 PEPMASS=452.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 43.0416; sirius atomic difference: 2C, 5H, 1N; buddy atomic difference: 2C, 5H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579537 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579537 SCANS=516 55.054688 6799.216309 57.070274 1452.084839 59.04987 1402.128296 59.229992 1393.845459 60.044823 2169.981201 60.080944 1246.918335 62.060387 156847.890625 67.05455 11775.601562 69.033806 1308.115479 69.070114 7222.411621 69.770332 1200.417358 70.065338 8865.632812 71.049141 2422.491455 72.081123 1738.740723 73.028572 5989.570312 73.065086 1589.750244 75.652863 1270.234131 79.054321 9227.927734 81.069962 22606.917969 83.048981 1421.956055 83.085587 6959.040039 84.080849 2632.866211 85.028503 2743.949951 85.064781 10639.256836 86.09626 1885.344971 87.044121 6118.947266 88.038994 1509.310791 89.059807 17390.417969 89.263107 1200.690552 90.720558 1241.19873 91.053925 7722.844238 91.059021 1427.667236 93.069931 17489.195312 95.049133 2503.938232 95.08548 22423.824219 97.064835 2385.722412 97.100906 5915.054199 98.059647 2400.568359 98.096191 3539.678223 99.080162 2632.837646 100.075439 3572.621338 105.069778 16252.123047 106.073181 1631.380859 107.085464 29090.167969 109.101105 20196.429688 111.080139 1786.269165 113.09565 1380.379883 115.075638 2322.692383 116.07029 6957.15332 117.069511 3016.79541 119.085579 19901.376953 120.08094 2225.688232 121.101082 16585.164062 121.699852 1402.082153 123.080673 2135.507568 123.116882 9894.925781 125.096115 5892.480957 127.074951 2204.427734 131.085098 18576.474609 133.085861 6510.885742 133.101318 17891.318359 135.116928 14848.418945 142.086227 9683.058594 143.08548 6576.370117 143.105957 1950.202515 144.101746 68717.335938 145.101028 32804.398438 147.116852 22570.337891 148.120682 1572.715576 149.096573 2795.824463 149.132462 8258.831055 151.111816 2984.43457 155.084778 1821.931396 157.100998 16826.515625 158.11792 3032.544678 159.116653 32633.998047 160.119781 2346.286865 161.095749 1772.742188 161.132446 17367.703125 163.11142 2460.416992 163.148544 2431.622803 165.127319 1673.196167 169.100616 6873.267578 170.117325 3304.420654 171.116699 14828.287109 171.137924 2142.200684 172.119751 1694.672852 173.096039 2673.754395 173.132355 14598.750977 175.148209 5983.656738 177.112656 1799.813599 181.102264 1787.874878 183.116089 11206.076172 184.133423 10116.924805 185.132217 14908.523438 186.148575 1915.778198 187.110901 2989.461914 187.14827 10353.90625 189.164398 3456.992676 195.116852 3098.425537 196.132675 1717.029419 197.132507 7382.026855 198.15007 2255.696777 199.14798 31621.763672 200.150711 2314.72583 201.16391 11022.946289 209.11438 2598.282715 209.132401 42072.742188 210.149567 2232.3479 211.148544 15104.655273 213.127701 1779.203003 213.163666 50133.398438 214.166672 2722.415283 215.179626 7944.746582 217.158264 1776.721313 218.415451 1665.976318 223.147614 7330.942871 225.163773 14041.982422 226.167862 1568.484131 227.143295 28964.910156 227.178864 31655.292969 228.181778 1584.758301 229.158813 8534.178711 231.174774 3452.644531 236.164093 1854.804443 237.163834 7850.51123 238.178879 1551.489258 239.179199 8360.147461 241.159119 2819.442383 241.195862 16263.213867 242.192276 1904.825806 243.174149 5651.555664 245.188217 1710.238159 249.164627 3353.922363 250.180115 1761.11731 251.179688 10071.291992 253.193756 8018.609863 255.174271 2496.976074 255.209564 2470.241211 263.178864 5189.721191 265.19339 2514.583008 269.190247 1945.742432 277.195038 2639.914307 281.191681 1582.696533 283.24295 2154.588135 287.19754 2308.492432 288.195984 8531.135742 290.213928 1854.422852 293.225952 2583.187256 295.209137 2673.46167 295.241211 11094.804688 302.212097 2214.064453 304.225494 1740.433716 309.2547 3094.721191 319.241516 48285.722656 337.252289 89609.039062 338.25766 11368.483398 351.953369 1748.11145 352.299683 19581.070312 379.298401 9841.408203 380.296234 11939.90332 381.314667 2324.705322 389.129852 2100.235107 393.149689 3480.229004 397.309174 11226.021484 398.305359 317829.21875 399.308472 33104.855469 415.318726 5873.380371 416.316071 57852.640625 417.318237 6249.863281 434.326569 18545.517578 447.348907 3231.653076 452.244781 2504.363281 452.337952 6351.904297 453.182343 29303.734375 453.248383 2505.155762 465.526215 1663.436401 END IONS BEGIN IONS TITLE=CCMSLIB00013579538 PEPMASS=461.268 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 51.9715; sirius atomic difference: 2C, -8H, 6N, -3O; buddy atomic difference: 2C, -8H, 6N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579538 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579538 SCANS=517 67.054802 2781.745117 69.034241 1093.62439 69.070549 4019.859619 71.086357 1338.145264 73.24762 1094.841675 79.054893 1991.065674 81.070007 12748.902344 83.049438 1660.177612 83.085991 2549.689941 85.06559 2094.845947 86.096848 1952.28772 91.054802 1657.171875 93.069939 8887.417969 95.085449 15536.032227 95.320869 1266.67749 97.06543 2004.652222 99.08139 1618.561523 105.071129 6071.878906 107.086647 11166.551758 109.065414 2233.742432 109.101265 17841.183594 119.08567 8098.637695 121.066826 1482.534302 121.101349 24746.089844 122.106079 2068.061768 123.081589 2478.734863 123.11837 6059.078613 124.041649 1397.016968 125.097755 4887.397949 126.022003 60136.023438 130.05159 5202.90332 131.087616 7057.455566 133.066742 1462.688232 133.101425 8390.279297 135.117188 10157.029297 137.061432 1575.222656 137.097336 1574.652588 139.113419 5442.839844 145.102844 6813.885254 147.079651 2072.37915 147.117157 10120.129883 149.09819 1603.709106 149.132614 10212.007812 151.11319 2073.476318 152.058273 2043.825684 155.108154 1216.630127 157.103058 5052.481445 158.10524 1289.630615 159.116852 10021.208008 161.132324 11544.097656 163.07695 1269.775879 163.114227 1859.408203 163.149673 4412.915039 166.087402 2590.858643 171.08139 1772.92981 171.105057 1099.988647 171.119186 4515.979004 173.134567 6415.016113 175.077362 1087.544922 175.113129 1504.512939 175.150223 5958.475586 177.092697 1827.776733 177.129288 2148.002197 178.08548 1441.023071 178.192612 1161.168091 179.109772 1213.994629 179.14386 3834.346436 183.119019 1541.091797 185.098083 2643.432129 185.134918 1957.802124 191.108917 2415.122803 191.146118 7348.057129 193.106216 1080.152466 197.134262 1318.876099 199.151276 6777.577148 203.145782 1696.164673 206.085083 1327.291382 208.066971 5343.473633 209.135849 8268.514648 211.150772 2462.848633 213.166901 5321.07959 214.169586 1364.549805 215.182693 1509.199097 217.162048 1292.740845 222.081635 2667.009766 223.151459 1939.882568 225.166748 1398.585938 227.146515 4620.850098 227.182159 2551.447998 241.199066 6921.380859 250.113358 2573.176025 250.508987 1151.213867 251.183075 1224.627686 253.197968 2730.731445 255.189194 1200.432007 255.210159 8102.941406 264.130371 9270.195312 269.060974 1258.641724 269.193237 2144.081787 271.208588 2011.524658 273.220703 10189.887695 283.171082 1417.167114 283.208069 2318.670898 285.187836 1520.263428 290.145996 1863.205322 301.190094 1517.010376 301.217102 8251.984375 302.226135 1374.681885 304.161377 6972.860352 316.157074 9829.59082 317.168732 1680.759521 319.245422 4343.820312 328.1651 1641.321899 337.251587 11222.564453 338.264282 1463.611328 398.235535 49414.019531 399.241425 16311.676758 415.268066 1270.331543 425.268555 1409.635376 426.237213 5677.62793 444.246094 2217.930908 445.249084 1734.806396 447.355225 4343.851562 448.35675 1199.012329 461.26535 2630.449219 462.267334 14497.727539 463.275421 2355.018555 END IONS BEGIN IONS TITLE=CCMSLIB00013579539 PEPMASS=461.268 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 51.9715; sirius atomic difference: 2C, -8H, 6N, -3O; buddy atomic difference: 2C, -8H, 6N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579539 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579539 SCANS=518 67.054802 2781.745117 69.034241 1093.62439 69.070549 4019.859619 71.086357 1338.145264 73.24762 1094.841675 79.054893 1991.065674 81.070007 12748.902344 83.049438 1660.177612 83.085991 2549.689941 85.06559 2094.845947 86.096848 1952.28772 91.054802 1657.171875 93.069939 8887.417969 95.085449 15536.032227 95.320869 1266.67749 97.06543 2004.652222 99.08139 1618.561523 105.071129 6071.878906 107.086647 11166.551758 109.065414 2233.742432 109.101265 17841.183594 119.08567 8098.637695 121.066826 1482.534302 121.101349 24746.089844 122.106079 2068.061768 123.081589 2478.734863 123.11837 6059.078613 124.041649 1397.016968 125.097755 4887.397949 126.022003 60136.023438 130.05159 5202.90332 131.087616 7057.455566 133.066742 1462.688232 133.101425 8390.279297 135.117188 10157.029297 137.061432 1575.222656 137.097336 1574.652588 139.113419 5442.839844 145.102844 6813.885254 147.079651 2072.37915 147.117157 10120.129883 149.09819 1603.709106 149.132614 10212.007812 151.11319 2073.476318 152.058273 2043.825684 155.108154 1216.630127 157.103058 5052.481445 158.10524 1289.630615 159.116852 10021.208008 161.132324 11544.097656 163.07695 1269.775879 163.114227 1859.408203 163.149673 4412.915039 166.087402 2590.858643 171.08139 1772.92981 171.105057 1099.988647 171.119186 4515.979004 173.134567 6415.016113 175.077362 1087.544922 175.113129 1504.512939 175.150223 5958.475586 177.092697 1827.776733 177.129288 2148.002197 178.08548 1441.023071 178.192612 1161.168091 179.109772 1213.994629 179.14386 3834.346436 183.119019 1541.091797 185.098083 2643.432129 185.134918 1957.802124 191.108917 2415.122803 191.146118 7348.057129 193.106216 1080.152466 197.134262 1318.876099 199.151276 6777.577148 203.145782 1696.164673 206.085083 1327.291382 208.066971 5343.473633 209.135849 8268.514648 211.150772 2462.848633 213.166901 5321.07959 214.169586 1364.549805 215.182693 1509.199097 217.162048 1292.740845 222.081635 2667.009766 223.151459 1939.882568 225.166748 1398.585938 227.146515 4620.850098 227.182159 2551.447998 241.199066 6921.380859 250.113358 2573.176025 250.508987 1151.213867 251.183075 1224.627686 253.197968 2730.731445 255.189194 1200.432007 255.210159 8102.941406 264.130371 9270.195312 269.060974 1258.641724 269.193237 2144.081787 271.208588 2011.524658 273.220703 10189.887695 283.171082 1417.167114 283.208069 2318.670898 285.187836 1520.263428 290.145996 1863.205322 301.190094 1517.010376 301.217102 8251.984375 302.226135 1374.681885 304.161377 6972.860352 316.157074 9829.59082 317.168732 1680.759521 319.245422 4343.820312 328.1651 1641.321899 337.251587 11222.564453 338.264282 1463.611328 398.235535 49414.019531 399.241425 16311.676758 415.268066 1270.331543 425.268555 1409.635376 426.237213 5677.62793 444.246094 2217.930908 445.249084 1734.806396 447.355225 4343.851562 448.35675 1199.012329 461.26535 2630.449219 462.267334 14497.727539 463.275421 2355.018555 END IONS BEGIN IONS TITLE=CCMSLIB00013579540 PEPMASS=461.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 52.0034; sirius atomic difference: 2C, 2N; buddy atomic difference: 2C, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579540 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579540 SCANS=519 51.585938 1128.106689 55.018753 2175.0354 55.054657 14225.180664 55.868858 1104.28833 56.050198 2081.125488 57.034237 2184.781494 57.070641 2733.722168 58.065842 2845.192383 59.049744 1734.373291 60.045059 2009.987915 62.546703 1288.491089 67.054512 19076.039062 69.034203 2631.922852 69.070183 62567.84375 70.065994 9890.90332 70.073936 2373.874756 71.049965 6404.935059 71.086258 2799.666748 72.081627 2759.239502 72.620773 1433.946533 74.024467 1242.318726 79.055183 14755.713867 80.83429 1304.593628 81.07003 44236.230469 82.066086 10817.277344 82.073868 2475.522705 83.050095 9179.020508 83.085648 12731.932617 84.045258 6751.865234 84.073845 7855.379883 84.076126 9607.702148 84.080864 196104.5 84.816154 1233.749634 85.029091 1839.546387 85.064972 17011.341797 85.084106 10691.685547 86.060532 2017.810547 86.096474 64571.160156 87.100433 3138.663574 91.055122 9157.991211 93.069885 29327.335938 94.074196 1782.705078 95.049934 6631.760254 95.085503 53966.796875 96.044945 1828.49292 96.08934 2614.305908 97.029022 2486.415283 97.065735 9794.674805 97.102127 9765.543945 98.061028 2009.746948 99.045128 1591.075073 99.081528 6682.765625 100.112152 12197.799805 101.060448 2071.313965 102.055725 1680.094604 104.309021 1373.788696 105.06353 3203.947754 105.071098 28116.494141 107.050591 1678.569946 107.085571 46525.019531 108.012436 2677.43335 108.089584 1396.555298 109.064873 12537.422852 109.101257 37570.472656 110.098488 1633.86438 110.10556 3507.48584 111.045174 1736.372559 111.080688 14266.152344 111.117676 2217.720215 112.07682 1743.785522 112.112633 1783.688721 113.060631 2663.622314 113.097191 3192.542725 114.056129 1348.347656 114.092308 1560.437622 114.128563 2593.695068 115.039719 1399.732788 115.076492 2828.09668 116.071739 2520.84082 117.071198 8226.601562 118.087837 1722.787109 119.049637 1748.238037 119.085655 40309.195312 120.082031 6663.835449 120.090134 5524.336426 121.066292 12086.384766 121.101234 36284.65625 122.105713 3433.495117 123.080688 18349.417969 123.116966 16360.223633 124.113434 2360.744873 125.061363 2511.673096 125.096344 11723.526367 125.55806 1334.398682 126.013489 9455.169922 126.022087 146296.578125 126.091576 10316.546875 126.129593 6871.699707 127.07666 2971.569336 128.070694 22125.128906 128.10759 10662.71582 129.091827 1592.734863 130.077606 5233.54834 130.086472 95023.5 131.087479 25017.703125 132.090088 1771.534302 132.103989 1981.670166 133.066696 27836.785156 133.101212 30828.818359 134.069992 1904.004272 134.106079 3381.041504 135.045776 1912.753052 135.080734 14147.762695 135.118652 29969.605469 136.06189 13921.328125 136.121613 2311.165283 137.046112 17019.998047 137.061386 2935.375 137.098038 7886.775391 137.134155 3214.667725 139.113144 3340.791504 140.10881 7676.772949 140.144867 2117.510742 141.092651 2249.073975 143.08577 15713.604492 144.066528 3107.802734 144.090591 1765.788208 145.101334 38031.371094 146.106064 3293.030273 147.070679 1369.686523 147.082291 6069.183105 147.117111 31325.859375 148.121796 2926.010254 149.06131 1871.390869 149.096039 21506.978516 149.132599 19286.861328 150.101624 6448.304688 150.137711 2329.413818 151.076691 3262.974854 151.113907 8453.775391 152.107895 2598.801758 153.056076 2041.489136 153.092316 2221.662109 153.128845 1402.939697 154.087448 1448.814331 155.087555 7596.802734 155.107956 2464.584473 156.140366 23264.46875 157.10141 27512.490234 158.106689 2837.882324 159.08107 1710.756958 159.116852 52537.808594 160.099579 1574.447021 160.122314 5883.927246 161.098358 8120.799316 161.132507 36268.808594 162.077698 5488.035645 162.137665 3079.758545 163.07756 1718.091064 163.113754 8250.177734 163.148087 10163.527344 164.108292 1708.905396 164.153778 1879.611816 165.092896 4860.530273 165.129105 3248.625 166.051437 3178.306885 166.088196 6258.898438 166.159225 14180.206055 167.108673 2941.52124 168.174713 21440.603516 169.101578 13165.555664 169.133591 17787.236328 171.103531 3901.318115 171.119263 23519.308594 172.123352 2161.022461 173.09729 4593.717285 173.119064 4316.085938 173.134903 31121.832031 174.139099 7698.378906 175.112015 14751.878906 175.148346 20542.4375 176.153931 1852.536987 177.056778 1564.664185 177.09201 1522.87439 177.12764 17621.591797 177.166077 5938.956543 178.134216 1729.653809 179.108398 2300.859619 179.145416 5454.526367 180.08931 2869.703613 180.10466 7431.671387 181.105057 2225.526611 183.117386 14050.583984 183.137527 1336.612061 183.152206 6939.314453 183.188553 15746.910156 185.099014 6776.882324 185.132843 23742.828125 185.635315 1392.245117 186.13945 6960.606445 187.11203 10630.541992 187.148361 25556.765625 188.15477 2861.984131 189.093262 2353.696045 189.127747 18516.539062 189.164688 10208.768555 190.169159 1964.81604 191.109421 6853.306641 191.145676 8324.205078 191.181305 1446.625366 192.141617 7284.697266 193.125275 9465.526367 194.157349 1941.805786 195.119736 6472.154785 195.139832 1945.805054 197.133041 13498.850586 199.113327 2564.746826 199.148544 40957.007812 200.153946 6063.68457 201.13063 6707.128906 201.164413 19846.855469 202.168869 1598.618042 203.074127 1555.178955 203.146698 7647.638184 203.183151 1794.08606 205.124664 4745.366699 205.161896 5635.193359 206.165283 2880.306396 207.140152 1743.004028 208.064346 38661.449219 208.100128 28656.886719 209.103348 6882.607422 209.132599 60990.039062 210.136093 2743.567871 210.153687 3092.961426 211.114929 1925.964233 211.148499 19854.738281 213.131439 1950.171631 213.164169 33316.0 214.170212 5484.50293 215.143021 10384.141602 215.182663 8008.801758 217.160309 5300.20752 218.161499 1943.776001 219.067215 1716.667847 219.140549 5466.096191 220.136795 2149.146729 221.136612 1791.198853 221.156296 2699.459473 222.115692 1645.688965 223.148865 10485.566406 224.142136 2975.534668 225.1642 15051.272461 225.19635 16160.769531 227.143524 43544.445312 227.182877 23955.119141 228.150116 7311.371582 228.185028 2001.422119 229.158707 10469.017578 229.197037 2749.802979 231.10202 11252.750977 231.141312 6427.045898 231.177551 2391.979492 232.174164 2151.00708 233.153671 15866.797852 234.081467 3075.057129 234.158768 2416.491211 235.150345 2857.986816 235.171585 2732.20874 236.16716 3916.743408 237.163681 12304.454102 239.181732 5697.663574 241.124832 2062.1875 241.162018 8390.786133 241.194077 16725.195312 243.178085 7142.31543 244.180588 1845.222168 245.193359 1984.862549 246.152161 2679.947266 247.173691 3051.672119 248.097488 2070.398193 248.166824 3052.157959 249.115814 7536.152832 249.16684 2860.337402 251.182663 6342.59082 253.194199 10750.868164 255.146606 3154.050537 255.175522 23342.277344 255.213455 5040.355469 256.176331 2071.0271 257.120483 2826.935791 257.192505 1968.556274 259.101166 2050.825928 259.13736 2942.813232 262.147125 2763.579346 263.18161 3479.008301 265.197601 2810.92749 267.177216 2720.695557 269.194244 8571.373047 269.22171 63811.582031 270.229462 5425.57373 271.134857 1755.467407 271.2099 8610.963867 273.11615 8030.005859 274.115479 10160.711914 274.143097 148432.015625 275.146881 33521.359375 275.202759 2100.737305 276.157166 2383.767334 277.197205 2218.42627 279.174194 11022.52832 279.212769 2576.153564 281.15744 1788.957764 281.193939 3511.679688 285.115448 3044.166748 285.190552 2800.635986 287.131012 2096.9375 287.204346 2884.140625 289.146576 3015.528809 289.218781 3091.857178 290.217865 2194.266113 291.126465 6135.109375 291.169708 10417.407227 291.200592 2718.658691 292.159302 7975.837402 293.228149 2694.062256 295.209625 6089.14502 295.246368 11306.352539 297.152649 7219.814453 297.186981 3358.52417 297.222809 24849.378906 298.223114 2439.361572 299.239807 1689.059814 303.126923 12159.919922 309.187256 2728.440918 309.225159 2078.455566 314.213531 3064.46875 315.15863 16500.560547 315.234528 2905.954102 319.167023 13100.225586 319.212433 6212.631348 319.242584 60888.609375 320.176941 1886.9104 320.24588 11458.81543 325.181061 2103.644775 329.179413 2667.395752 329.254181 1771.143555 330.207794 10233.55957 331.159943 1816.849121 332.223419 2647.898193 337.137512 7401.890625 337.175507 172768.9375 337.25177 97141.773438 338.178986 37361.46875 338.255371 23021.232422 342.20639 16456.572266 343.159088 5861.733887 343.194366 3120.340088 346.18515 7103.61377 351.273163 1600.49292 352.164795 2140.967529 357.175354 6639.263672 361.170532 7271.190918 361.211884 3180.679199 361.254974 8961.799805 365.249878 8920.142578 375.18515 2880.738037 375.227264 41311.621094 376.231842 10624.115234 377.204651 2301.387695 377.246582 5063.768555 379.303741 5776.383301 380.269196 2485.141113 391.228546 2994.494141 393.191223 5417.299805 393.238434 103787.46875 394.241333 28495.767578 395.251251 1997.518066 396.30368 2295.982422 397.314911 5214.634277 398.274353 2582.213135 399.336212 2301.42627 402.671509 1795.118652 404.23819 2510.156494 405.238831 42516.644531 406.24884 10268.467773 407.301636 6647.67627 408.304016 1961.744751 409.315704 2049.647217 414.313721 2522.907471 415.323151 2837.799561 425.308075 12457.046875 426.32486 2276.617188 433.306152 10925.446289 434.313568 2718.731201 443.306488 14804.170898 444.334625 8791.041016 447.345825 15937.90918 448.3573 3532.27832 460.317993 2246.555664 460.383789 2511.914551 461.301514 45875.390625 462.276093 86291.78125 463.269653 19947.431641 463.367126 2174.516602 END IONS BEGIN IONS TITLE=CCMSLIB00013579541 PEPMASS=461.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579541 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579541 SCANS=520 50.013969 886.809631 55.055149 5069.253418 57.034489 1058.010376 57.070778 5635.808594 62.784466 1105.805786 67.05201 1369.447144 67.055061 8148.542969 69.034195 1621.436035 69.070755 10498.803711 70.065971 4610.990234 70.918594 974.892395 71.049988 1183.84436 71.086327 1265.504272 72.081497 1519.917114 79.055191 7635.344727 80.939171 1071.576782 81.069969 23794.679688 83.050011 7070.818359 83.08651 9301.75 84.081947 1295.81665 85.065666 5365.196289 86.097252 8545.496094 91.055016 2638.64502 93.070969 11510.652344 95.049873 1449.946045 95.085487 27440.96875 96.089615 1640.490479 97.065536 2397.421875 97.102203 7565.555176 99.080986 4025.660889 105.070122 10078.554688 107.050331 1718.909912 107.086777 19870.728516 108.08963 1210.190674 109.065865 4361.852051 109.101341 18999.109375 111.08149 5933.209473 111.117416 3364.543457 113.097054 4826.657227 115.722107 1097.868408 117.071068 2382.851807 119.085724 13640.882812 120.081802 2711.786133 121.066399 5931.710938 121.101295 19130.158203 122.097359 1120.488037 122.105804 1776.97583 123.081902 5142.036621 123.118301 10575.392578 124.121391 1768.880981 125.061295 1931.918579 125.097748 5944.280762 126.022057 27263.804688 127.113106 1515.971191 129.092499 1348.071899 131.087418 10919.40332 133.066635 2526.032471 133.103027 16830.695312 134.106155 1532.122925 135.080582 9947.850586 135.117096 19382.322266 136.121307 2208.307617 137.046127 16691.246094 137.097229 4360.242188 137.134277 5035.710449 139.051285 1923.506836 143.087479 4911.553223 145.10318 17044.197266 146.104691 1251.964844 147.117172 16633.341797 148.121902 1783.238647 149.096451 19439.591797 149.134567 12057.046875 150.059387 1267.933594 150.101395 2369.334473 150.137482 1307.044922 151.11322 1727.973633 153.09256 2036.742676 153.129578 1465.492065 155.087662 2158.765137 155.107803 1491.812012 157.103348 13756.576172 158.1064 1344.17627 159.11702 19423.140625 160.121506 1991.625122 161.097992 2642.547607 161.132538 23370.246094 162.07814 1637.014282 162.092941 1412.310059 162.1371 1773.287109 163.114059 4583.050781 163.1483 9196.880859 164.153351 1321.753418 165.128769 1833.349854 166.088318 1600.009399 169.102859 2537.246826 171.105835 1758.036011 171.116623 8199.18457 173.097702 2717.733887 173.135132 10410.438477 175.111801 8334.075195 175.148453 13541.105469 177.130356 6024.819824 177.166382 5339.888672 179.145035 2114.605225 180.104858 2306.156006 181.10611 1187.085693 183.104355 1605.292603 183.119324 5670.654785 185.133545 11692.352539 187.151382 8705.199219 188.154099 1406.792725 189.129501 1766.802979 189.167282 5705.667969 191.109268 1952.262573 191.145264 2639.464355 193.124603 1909.036133 193.161697 1421.159668 195.119583 1381.605591 197.135406 5441.273926 199.11499 1397.244995 199.148224 12349.111328 201.129898 1799.405884 201.164017 8692.751953 203.145508 5160.69873 203.182587 2144.648926 205.160492 4388.437012 207.139877 1084.412964 208.067368 5612.277832 209.133362 15989.858398 209.150742 1746.684082 210.138809 1323.571777 211.148056 9228.672852 213.164734 10565.577148 215.14447 3794.62793 215.182388 4166.79834 217.160645 1711.806396 219.138718 1377.633057 223.151291 4315.606445 225.167114 5116.73877 227.143036 12551.961914 227.183151 6173.858887 228.149811 1939.826294 229.160858 4739.023926 229.197937 2577.356445 231.17717 2217.162842 237.167542 1573.46167 239.182861 2766.505371 241.16124 1776.342896 241.196045 3450.467041 243.177933 2240.028809 247.172058 2175.979248 251.183472 2079.508545 253.195648 9207.673828 255.174973 2714.043701 255.21376 2153.468018 257.22934 1606.048828 271.179138 1382.822266 271.209839 7059.692871 279.212738 1277.940796 285.188293 2607.256348 287.205353 1469.654907 289.220978 6884.186523 295.244263 1215.459106 307.245483 1449.825684 316.62323 1313.568726 319.247955 7877.155762 320.24884 1931.426147 337.251678 21407.386719 338.261993 5074.686035 359.187531 3206.640137 361.293518 1389.212524 367.267212 1765.730591 394.3013 1967.652344 395.302307 2197.559814 397.312012 1732.914673 406.301605 2241.841797 407.244354 1351.407227 407.301605 6183.627441 408.303192 1440.208252 409.312317 9383.498047 424.306702 8161.085938 425.304474 15775.706055 426.315735 2831.461426 427.321136 10172.053711 442.324585 5777.362305 443.31723 9514.901367 444.32962 6016.49707 445.34317 1548.547119 447.355957 8060.539062 448.36026 1946.495361 460.34906 1814.813721 461.301117 4041.787842 461.343842 2446.970703 462.276947 17996.101562 462.37027 2174.567871 463.296173 2231.673828 463.363831 5172.937012 END IONS BEGIN IONS TITLE=CCMSLIB00013579542 PEPMASS=461.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579542 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579542 SCANS=521 50.013969 886.809631 55.055149 5069.253418 57.034489 1058.010376 57.070778 5635.808594 62.784466 1105.805786 67.05201 1369.447144 67.055061 8148.542969 69.034195 1621.436035 69.070755 10498.803711 70.065971 4610.990234 70.918594 974.892395 71.049988 1183.84436 71.086327 1265.504272 72.081497 1519.917114 79.055191 7635.344727 80.939171 1071.576782 81.069969 23794.679688 83.050011 7070.818359 83.08651 9301.75 84.081947 1295.81665 85.065666 5365.196289 86.097252 8545.496094 91.055016 2638.64502 93.070969 11510.652344 95.049873 1449.946045 95.085487 27440.96875 96.089615 1640.490479 97.065536 2397.421875 97.102203 7565.555176 99.080986 4025.660889 105.070122 10078.554688 107.050331 1718.909912 107.086777 19870.728516 108.08963 1210.190674 109.065865 4361.852051 109.101341 18999.109375 111.08149 5933.209473 111.117416 3364.543457 113.097054 4826.657227 115.722107 1097.868408 117.071068 2382.851807 119.085724 13640.882812 120.081802 2711.786133 121.066399 5931.710938 121.101295 19130.158203 122.097359 1120.488037 122.105804 1776.97583 123.081902 5142.036621 123.118301 10575.392578 124.121391 1768.880981 125.061295 1931.918579 125.097748 5944.280762 126.022057 27263.804688 127.113106 1515.971191 129.092499 1348.071899 131.087418 10919.40332 133.066635 2526.032471 133.103027 16830.695312 134.106155 1532.122925 135.080582 9947.850586 135.117096 19382.322266 136.121307 2208.307617 137.046127 16691.246094 137.097229 4360.242188 137.134277 5035.710449 139.051285 1923.506836 143.087479 4911.553223 145.10318 17044.197266 146.104691 1251.964844 147.117172 16633.341797 148.121902 1783.238647 149.096451 19439.591797 149.134567 12057.046875 150.059387 1267.933594 150.101395 2369.334473 150.137482 1307.044922 151.11322 1727.973633 153.09256 2036.742676 153.129578 1465.492065 155.087662 2158.765137 155.107803 1491.812012 157.103348 13756.576172 158.1064 1344.17627 159.11702 19423.140625 160.121506 1991.625122 161.097992 2642.547607 161.132538 23370.246094 162.07814 1637.014282 162.092941 1412.310059 162.1371 1773.287109 163.114059 4583.050781 163.1483 9196.880859 164.153351 1321.753418 165.128769 1833.349854 166.088318 1600.009399 169.102859 2537.246826 171.105835 1758.036011 171.116623 8199.18457 173.097702 2717.733887 173.135132 10410.438477 175.111801 8334.075195 175.148453 13541.105469 177.130356 6024.819824 177.166382 5339.888672 179.145035 2114.605225 180.104858 2306.156006 181.10611 1187.085693 183.104355 1605.292603 183.119324 5670.654785 185.133545 11692.352539 187.151382 8705.199219 188.154099 1406.792725 189.129501 1766.802979 189.167282 5705.667969 191.109268 1952.262573 191.145264 2639.464355 193.124603 1909.036133 193.161697 1421.159668 195.119583 1381.605591 197.135406 5441.273926 199.11499 1397.244995 199.148224 12349.111328 201.129898 1799.405884 201.164017 8692.751953 203.145508 5160.69873 203.182587 2144.648926 205.160492 4388.437012 207.139877 1084.412964 208.067368 5612.277832 209.133362 15989.858398 209.150742 1746.684082 210.138809 1323.571777 211.148056 9228.672852 213.164734 10565.577148 215.14447 3794.62793 215.182388 4166.79834 217.160645 1711.806396 219.138718 1377.633057 223.151291 4315.606445 225.167114 5116.73877 227.143036 12551.961914 227.183151 6173.858887 228.149811 1939.826294 229.160858 4739.023926 229.197937 2577.356445 231.17717 2217.162842 237.167542 1573.46167 239.182861 2766.505371 241.16124 1776.342896 241.196045 3450.467041 243.177933 2240.028809 247.172058 2175.979248 251.183472 2079.508545 253.195648 9207.673828 255.174973 2714.043701 255.21376 2153.468018 257.22934 1606.048828 271.179138 1382.822266 271.209839 7059.692871 279.212738 1277.940796 285.188293 2607.256348 287.205353 1469.654907 289.220978 6884.186523 295.244263 1215.459106 307.245483 1449.825684 316.62323 1313.568726 319.247955 7877.155762 320.24884 1931.426147 337.251678 21407.386719 338.261993 5074.686035 359.187531 3206.640137 361.293518 1389.212524 367.267212 1765.730591 394.3013 1967.652344 395.302307 2197.559814 397.312012 1732.914673 406.301605 2241.841797 407.244354 1351.407227 407.301605 6183.627441 408.303192 1440.208252 409.312317 9383.498047 424.306702 8161.085938 425.304474 15775.706055 426.315735 2831.461426 427.321136 10172.053711 442.324585 5777.362305 443.31723 9514.901367 444.32962 6016.49707 445.34317 1548.547119 447.355957 8060.539062 448.36026 1946.495361 460.34906 1814.813721 461.301117 4041.787842 461.343842 2446.970703 462.276947 17996.101562 462.37027 2174.567871 463.296173 2231.673828 463.363831 5172.937012 END IONS BEGIN IONS TITLE=CCMSLIB00013579543 PEPMASS=461.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579543 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579543 SCANS=522 54.641541 1061.478882 55.054726 22407.599609 57.070354 17721.501953 63.245613 1296.149902 64.6222 1296.387085 67.054611 20297.896484 67.934669 1324.815796 69.07019 84762.140625 70.07341 2433.377686 71.04937 1946.009155 71.085823 12222.466797 79.05452 9607.267578 81.070038 103956.023438 81.985107 1237.481689 82.073151 6205.788574 83.049118 5415.19873 83.0812 2146.461182 83.085663 46037.902344 84.080765 1716.575562 84.088898 1703.696777 85.065041 11293.685547 85.100929 3110.476318 87.044151 1823.003296 89.059669 3234.54248 91.054268 3178.7854 93.069939 30281.185547 95.085541 113285.351562 96.088806 8191.341797 97.064987 2725.773438 97.101273 34061.664062 99.080261 7279.394531 101.059227 1526.779175 105.069855 18704.011719 107.085503 32038.763672 108.011574 2490.107666 109.10128 83989.40625 110.104553 8671.460938 111.080589 8067.124512 111.116875 21089.53125 112.120415 1420.406738 117.069885 2446.122803 119.085663 27706.171875 121.06485 2031.158081 121.101219 25248.972656 123.080879 5324.735352 123.116966 54423.128906 124.120155 5721.316895 125.060661 1557.610962 125.096397 3202.29126 125.132385 2544.394531 126.022141 117922.898438 127.111786 3156.013672 131.085785 12356.883789 131.245071 1523.71521 133.086166 1686.735474 133.101456 27318.568359 135.080719 8548.053711 135.11702 30363.929688 136.0755 2310.220947 136.120316 2485.328857 137.059998 1988.829468 137.096359 12071.023438 137.132706 39011.242188 138.136703 2157.495605 139.075363 7110.300781 139.11174 3112.65332 143.085587 12097.423828 145.101089 19532.023438 147.117142 23919.724609 148.350082 1386.044189 149.096252 291655.53125 149.132248 18124.574219 150.099487 22316.894531 150.135803 1549.435669 151.075394 14970.875977 151.112396 1388.982056 151.148331 8847.407227 152.078552 1722.393066 153.091187 2610.783447 153.127457 2920.269287 155.085907 1958.730591 157.101273 11680.476562 159.080246 1773.949585 159.116821 28881.689453 160.119751 2281.272705 161.096344 7540.39209 161.132324 16508.40625 162.136398 1436.642334 163.111969 13323.453125 163.148041 11402.073242 164.037262 1726.254639 165.091125 571153.625 166.094528 66680.3125 167.070618 3189.500488 167.097168 1776.844482 169.101105 8181.343262 171.080429 44124.550781 171.116806 12212.306641 173.096146 5908.438965 173.132629 11921.956055 175.075302 9456.458984 175.111923 15841.803711 175.148071 11147.493164 176.082108 1647.649902 176.152649 1486.429932 177.091278 35277.457031 177.127426 5916.209961 177.16394 9142.923828 178.095123 6930.291504 179.070282 3202.479004 179.106857 14857.313477 182.081161 1850.937134 183.117279 8966.923828 184.073807 1812.504761 185.096542 6640.597656 185.132431 19584.003906 186.13681 2297.306396 187.112152 11213.49707 187.148254 6789.279297 189.091446 18052.474609 189.127335 20793.058594 189.163773 7045.547363 190.096207 2185.706787 190.130463 1725.540894 191.106827 37011.207031 191.143753 2041.248413 191.180222 3057.463867 192.109955 2310.215088 193.122284 2316.489746 195.118011 1933.205688 197.132965 8487.047852 199.112579 5659.39209 199.148743 26857.484375 200.151901 3033.959961 201.127899 8346.988281 201.164078 9525.491211 203.106735 31214.044922 203.142899 14021.84668 203.180161 5357.907715 204.110352 7056.095703 205.122681 66560.695312 205.195404 3430.45752 206.125839 8797.245117 208.064178 27259.984375 209.096466 2418.004883 209.13266 35581.65625 210.136765 7274.562988 211.111893 64964.984375 211.148193 9270.345703 213.127701 2940.9104 213.164078 21504.046875 214.16774 5619.783691 215.142868 2614.179932 215.179596 8538.229492 216.114273 1866.590454 217.122559 24787.121094 217.158142 2192.38916 217.19339 2018.544067 218.118774 1968.55835 219.139145 13712.551758 220.141342 2222.586426 223.14827 5580.081055 225.164215 11069.602539 227.1436 35769.570312 227.179199 23776.035156 228.14624 2068.961914 228.184036 1600.46167 229.122787 2223.78833 229.158615 6570.117676 231.138031 25133.115234 232.140945 5736.00293 235.150253 1757.807739 237.162659 3234.203857 239.179718 3291.908447 241.158157 2679.351807 241.194489 14083.485352 242.198578 1887.495605 245.154236 11641.069336 246.156815 1873.202026 255.174011 6555.285645 255.210297 2706.681152 257.190186 1632.677124 259.169128 2244.097412 263.178162 2502.881348 273.18576 2140.826172 273.257294 2191.523193 274.111908 1899.803955 274.257324 1838.278687 275.19751 1923.82959 277.194122 1879.776367 281.187836 1751.978882 283.206787 1646.429932 287.198944 1679.05481 287.235107 1643.666138 291.267914 1752.265503 293.223663 2035.068848 295.204559 2012.970947 295.242432 5690.484863 309.256439 2392.364746 315.231689 2552.166992 319.241638 41242.136719 320.245544 9908.113281 337.252197 77955.765625 338.25415 15911.274414 357.27536 1821.496216 365.318085 2101.908203 369.276886 2261.769531 371.294373 8775.893555 374.56369 1452.056763 407.332672 2083.173096 425.341064 42779.445312 426.3461 16245.519531 443.351959 16407.283203 444.357208 3050.734863 447.34787 22265.800781 448.35025 11043.568359 462.267059 73061.9375 462.396576 2808.117188 463.26886 17746.6875 474.603333 1533.478149 END IONS BEGIN IONS TITLE=CCMSLIB00013579544 PEPMASS=449.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 39.9442; sirius atomic difference: -3C, -4H, 5O; buddy atomic difference: -3C, -4H, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579544 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579544 SCANS=523 55.018524 6905.147949 55.054832 30224.115234 57.034145 5811.23291 57.070408 9945.0625 59.049679 9300.133789 66.345894 1390.049194 67.015076 1449.671875 67.054634 49695.519531 69.034126 2254.072021 69.070305 69041.164062 69.074005 2615.012451 71.013138 1839.665161 71.049545 49152.296875 71.085968 14023.569336 73.028717 2952.848633 73.065132 2380.136963 76.039642 119003.71875 77.042839 2441.784424 79.054527 36798.746094 81.033447 2570.656494 81.070152 120157.828125 82.073509 3556.312744 83.049431 25135.734375 83.08567 20850.414062 85.028687 16147.001953 85.065041 35504.671875 85.101219 1674.005127 86.060066 2002.265747 87.044174 2723.862061 88.039474 1923.402466 91.054489 25194.671875 92.05793 1664.091309 93.07003 109367.445312 94.073151 2102.170654 95.01297 8597.985352 95.049385 8543.97168 95.085632 144405.921875 96.089134 2903.822021 97.028725 1929.970459 97.064926 34731.328125 97.101402 29031.839844 99.044167 86680.8125 99.080452 15431.744141 100.048004 2695.988525 101.023094 3242.395996 101.059875 75352.21875 103.039581 1812.060547 105.070038 48054.769531 107.049385 9575.400391 107.085632 115133.851562 108.04776 9339.133789 108.089188 3676.521729 109.064964 19889.933594 109.101387 95540.234375 110.104637 3450.466797 111.044182 71232.617188 111.080627 19017.84375 111.116928 16373.785156 112.075775 2834.178467 113.023209 3595.655518 113.059837 80789.351562 113.0961 7607.180664 114.055183 2832.077637 114.066414 1887.295532 115.038803 2809.158691 115.075699 33722.179688 117.054802 9776.824219 117.070045 21989.253906 119.085663 56400.664062 120.080757 2044.089111 120.088791 3429.866211 121.065193 15420.829102 121.101334 185661.125 122.027 2205.895996 122.104637 10427.416992 123.080467 22618.439453 123.116867 30495.175781 124.119865 2618.549805 125.022926 2581.362549 125.059891 13456.303711 125.0961 14582.677734 126.02179 2652.959717 127.075539 22038.818359 127.111732 1986.008789 129.054764 118257.726562 129.069778 8864.757812 130.049561 3190.572998 130.058609 2579.689453 131.034149 2416.623779 131.070587 65191.90625 131.08551 58651.457031 132.088928 2018.698364 133.064835 6774.753906 133.091873 2800.345215 133.101318 57257.140625 134.105026 4053.496582 135.080612 46996.246094 135.116928 91884.789062 136.120544 3597.718262 137.059921 7708.960938 137.096268 29017.486328 137.133041 6878.711426 139.075516 13203.629883 139.111649 12318.795898 141.018356 42431.609375 141.069382 1889.849365 141.091049 16356.001953 143.070648 25020.925781 143.085251 16697.71875 145.086365 12724.198242 145.101395 69060.078125 146.104172 6771.536133 147.065567 7280.477539 147.08075 6935.321777 147.117111 53046.328125 148.120468 2768.717041 149.096329 52319.816406 149.132706 31128.925781 151.075577 6180.707031 151.111969 17798.847656 151.147659 2966.378662 153.091156 27331.619141 153.127197 4158.058594 155.085571 8343.1875 155.106812 7096.964844 156.065598 2972.800293 157.101273 19259.494141 158.081467 56068.28125 158.10379 6282.649902 159.029007 1962.397827 159.082947 7864.286621 159.103165 3291.046387 159.117126 65690.382812 160.12056 8713.175781 161.081024 30350.183594 161.096298 9197.557617 161.132751 57333.789062 162.135727 6509.694336 163.112137 33628.476562 163.148346 140841.109375 164.151794 7538.859375 165.055023 4179.734375 165.091019 3689.042725 165.12764 9271.698242 167.106903 31979.035156 169.087967 1658.612183 169.10202 11642.996094 169.122375 2309.453613 171.080734 2597.580078 171.11702 23972.865234 172.09726 2405.192383 172.120392 3091.595459 173.096375 7425.483887 173.13298 23353.583984 174.136826 2155.626709 175.112518 12193.750977 175.148514 42103.105469 176.152435 1951.400391 177.091278 2462.724854 177.12883 20227.240234 177.164001 203005.171875 178.167099 13451.211914 179.10643 2805.135742 179.143448 11376.128906 181.101227 2614.599854 181.122772 9112.96875 181.158554 22771.177734 183.080429 1941.040649 183.117233 16840.591797 184.097488 2956.145508 184.119583 3098.643555 185.096603 8624.47168 185.132477 24198.9375 186.137436 2569.84668 187.075089 2360.209717 187.113007 11709.293945 187.148392 150484.453125 188.151398 10954.689453 189.127518 13096.171875 189.163971 12725.72168 191.106323 3321.049561 191.142487 15889.87207 191.179733 7906.575195 193.086426 2053.318115 193.122757 2082.090576 193.158859 19864.820312 195.1185 4158.341797 195.137619 3489.83667 195.159866 1764.726074 195.174759 17457.330078 197.132034 12070.180664 198.112381 3252.185791 199.148666 38591.742188 200.15155 9118.883789 201.163773 33558.898438 202.167053 3743.521729 203.108536 2115.177002 203.143158 17530.730469 203.179565 9734.666016 205.158981 212269.859375 206.162796 12993.230469 209.116837 9188.751953 209.132797 45348.589844 209.153229 3953.287354 210.136765 14861.023438 211.149323 32575.855469 211.16832 3591.0271 212.129684 1834.740112 212.151596 7034.663086 213.128143 3217.245605 213.164093 40670.980469 214.167648 7695.662109 215.107254 2521.359619 215.143219 4126.45752 215.179977 18892.800781 217.122803 2783.662354 217.158676 9572.643555 218.163498 1685.841919 219.138809 11430.22168 219.175079 6443.044434 220.141968 2019.169312 221.154114 42968.433594 221.18959 4147.335938 222.185806 17006.072266 223.148743 16387.636719 223.16951 180305.3125 224.12912 2906.310059 224.152359 2692.19873 224.173248 11092.796875 225.163895 23846.894531 226.166916 8323.956055 227.143906 38163.542969 227.179184 23233.136719 228.14679 12023.637695 228.18219 3545.897705 229.159637 26394.007812 229.195984 3107.551758 231.138596 2256.415039 231.1754 11676.344727 235.149002 3639.012207 235.169235 7308.287598 237.147491 11160.736328 237.165329 6682.518555 237.184769 51053.261719 238.14621 3472.193115 238.18985 6089.835938 239.161041 17583.277344 239.201828 4237.693359 241.15834 14199.861328 241.180618 18604.050781 242.161209 2997.408691 242.200684 2648.750244 243.174515 16239.926758 243.21254 2027.355103 244.178802 2323.450439 245.155807 1925.050659 245.190674 3735.003418 247.169571 3981.840088 249.163605 3527.787354 250.143555 2359.3125 251.180252 2598.619141 252.160324 2920.234619 253.159943 2217.104004 253.195984 4091.415771 255.123611 2112.911621 255.192184 41268.507812 257.175476 10105.750977 261.14798 2433.125977 263.180664 3071.977539 264.159637 2587.571045 265.149567 2015.442383 266.174164 2052.576172 267.174896 7238.73291 269.190063 2102.317139 271.16922 2880.786377 271.205505 2051.69873 273.205231 14804.552734 275.164917 1992.675659 277.195923 3773.058594 278.173553 2501.095459 283.244263 1950.718506 289.17865 3490.451172 293.2258 1887.059937 295.204956 11099.630859 295.242371 8778.720703 299.163177 1904.569702 301.180634 2323.882812 304.191193 7354.186035 306.206116 2228.554688 309.256378 3967.177979 317.174011 3056.41333 318.206848 3533.473145 319.206635 2425.666992 319.242462 50774.144531 320.245941 35871.285156 321.256866 23007.259766 327.159637 3227.572754 335.185669 3081.259277 337.252655 85932.257812 338.2565 48705.492188 339.268097 34159.167969 345.170746 4031.659424 353.195953 3556.732422 355.263519 9993.958008 356.267395 3397.509033 358.505157 2030.024414 363.181305 14443.899414 377.285095 2177.519775 381.191559 20453.035156 385.217468 3521.318359 394.274689 1961.787231 395.29425 10625.578125 412.285339 82702.898438 413.288513 59226.667969 414.300598 93979.21875 430.296173 25143.248047 431.30069 19536.361328 432.310608 3969.215576 439.876984 2020.407593 447.348297 36041.484375 448.352539 8141.279785 449.255615 23503.279297 END IONS BEGIN IONS TITLE=CCMSLIB00013579545 PEPMASS=462.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 52.9716; buddy atomic difference: 2C, -1H, 1N, -1O, 1S; spectral library match to CCMSLIB00005435564, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579545 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579545 SCANS=524 54.394295 1497.820801 55.018127 8346.711914 55.054565 43138.214844 55.367165 1457.28772 56.049675 2378.352783 57.070297 6789.019531 59.049274 1682.080444 60.081184 1720.053955 65.713196 1521.150146 67.051239 2817.039307 67.054466 55811.398438 68.05764 2489.099854 69.033447 3403.862305 69.070129 27196.214844 70.065262 38458.667969 71.04924 8085.771973 71.068588 1922.244385 72.08094 36543.914062 74.060074 2557.144043 74.096512 3081.448975 79.054184 46987.320312 81.06987 170708.0625 82.073174 9999.816406 83.049118 16888.736328 83.085419 44476.5 84.044273 9700.751953 84.080635 3959.156494 85.059509 3585.874268 85.064735 100156.023438 86.067894 3227.966553 86.091187 3765.535156 86.096321 89777.90625 87.055573 2052.494873 87.099854 2008.59021 88.039719 2172.855957 88.090866 2039.4375 90.054832 2359.3479 91.053917 38204.085938 92.057098 3061.667725 93.069763 108479.210938 94.073227 9545.119141 95.048836 10340.429688 95.085358 157883.703125 96.088547 8106.126953 97.064568 15904.655273 97.101089 23043.25 99.080185 12392.759766 101.070755 3082.343506 102.054504 3130.763672 104.052681 11702.708008 105.06974 164744.96875 106.073051 11589.039062 107.085388 209064.328125 108.01136 45034.671875 108.088593 16432.898438 109.064781 20181.087891 109.101089 110419.382812 109.108696 2523.153809 110.070824 2030.872803 110.104378 11142.926758 111.08046 13830.383789 111.116669 3774.484131 112.48101 2460.066895 113.058647 1690.481445 113.095375 2587.10791 116.070694 2976.920654 117.069771 38991.308594 118.073143 2374.456787 119.085472 150151.53125 120.08065 38760.574219 120.088936 12188.728516 121.064659 12749.763672 121.083626 2504.608398 121.101105 110402.1875 122.104454 16553.416016 123.080246 44106.851562 123.116699 50138.523438 124.075554 4697.171875 124.120247 3785.515869 125.059929 1894.30188 125.096054 26434.566406 126.021904 1650170.0 126.099625 3137.941406 127.026405 35284.492188 127.075058 1949.941895 128.017593 50304.105469 128.026108 8388.436523 128.061829 2986.744629 129.069931 16263.40918 129.0914 2099.075195 129.101929 2978.244141 130.050812 1947.916748 131.08551 122800.65625 132.088959 13871.110352 132.101669 8763.207031 133.031799 8289.018555 133.064133 2165.067871 133.101181 154179.578125 134.104538 19823.275391 135.080353 28815.482422 135.106445 2680.436768 135.116791 82128.71875 136.075302 3807.553711 136.120026 10354.759766 137.096069 32772.574219 137.132339 3218.702393 139.050568 2840.325684 139.075363 3756.854492 139.111969 4230.375 141.069763 3956.759766 142.076813 1750.271362 143.08548 75961.71875 143.106522 2361.215332 143.117523 3614.147461 144.089142 8198.864258 145.064911 2677.690186 145.101105 183848.875 146.104263 23160.441406 147.080246 10699.370117 147.116714 151052.015625 148.120102 15577.167969 149.095901 41586.101562 149.132217 46691.710938 150.057861 17607.894531 150.136337 3385.117188 151.060944 1801.775146 151.111633 12930.522461 155.08522 35602.445312 156.089249 3163.197021 157.100967 153988.296875 157.133224 8915.84668 158.104477 28299.4375 159.116547 315901.78125 160.11998 43530.527344 160.513306 2007.506592 161.096161 19623.796875 161.132141 171581.203125 162.135437 30304.779297 163.111389 33346.085938 163.148071 15833.976562 164.037308 21613.660156 164.115021 8322.825195 165.090637 2418.389404 165.127426 3431.624512 166.085999 2894.318604 167.085266 8145.806152 167.105942 2361.268066 169.100937 64818.234375 170.104492 10568.985352 171.08075 3051.945801 171.116608 123365.71875 172.119873 13638.186523 173.096375 14300.817383 173.132233 101949.601562 174.135712 13433.170898 175.111603 58394.289062 175.14798 79566.851562 176.115463 3845.096436 176.150833 14130.22168 177.127029 38616.917969 177.163193 3282.478271 178.130478 2633.000244 179.085602 3281.63208 180.032242 16737.699219 180.10228 3086.562744 181.00679 1852.365967 181.100937 19740.712891 182.104187 7314.529785 183.100128 3266.140381 183.116699 108373.085938 184.1203 21131.597656 185.096146 49175.050781 185.132339 210535.328125 186.099777 8994.483398 186.135925 36092.527344 187.111603 41375.183594 187.148087 81784.164062 188.070923 2953.073486 188.114563 7839.540527 188.150757 9669.483398 188.366882 2153.092285 189.127304 46784.132812 189.14444 3228.289551 189.163513 29515.707031 190.131042 4144.95459 190.167374 8067.350586 191.116486 2253.949463 191.143372 18442.060547 192.032654 2155.351807 193.102158 3767.577393 193.159058 2757.214355 194.048019 13462.517578 194.108734 3052.513916 195.116806 37545.78125 196.12236 8925.924805 197.132401 78645.765625 198.136292 11159.155273 199.112122 13267.686523 199.148102 352996.0625 200.15152 60898.007812 201.127335 15453.272461 201.163971 71417.242188 202.130753 1882.606079 202.167236 12801.166016 203.143219 26307.681641 203.179108 9707.921875 204.145462 2159.146973 206.048203 11979.500977 207.116486 8432.182617 208.063614 442979.34375 209.067032 46056.039062 209.132278 473061.21875 210.042755 12756.347656 210.059998 9419.617188 210.135773 84541.273438 211.148056 154110.171875 212.151413 23418.658203 213.127365 23435.326172 213.163559 304093.5625 214.167023 53450.320312 215.143005 29155.097656 215.179108 54017.738281 216.144302 2599.010986 216.183121 9123.841797 217.158142 11882.227539 221.13298 4489.238281 222.079178 22322.220703 223.147797 95732.875 224.151474 19608.837891 225.12944 3492.867432 225.163345 132812.265625 226.166885 26704.619141 227.142868 419384.1875 227.178177 219250.34375 228.146118 76910.695312 228.181671 52312.003906 229.158646 66578.585938 229.1931 6897.183105 230.161621 12728.977539 231.173172 4019.200195 234.078659 30396.605469 235.147614 24213.152344 236.093781 9833.487305 236.151154 6922.17627 237.163361 79389.757812 238.166565 17227.134766 239.142273 3153.434082 239.178925 62426.414062 240.181641 14066.099609 241.158066 62170.308594 241.194656 154547.265625 242.162537 14095.988281 242.197937 34075.460938 243.173782 42650.707031 244.177139 8945.063477 245.187393 3352.020752 246.078995 3447.517334 248.094635 44071.574219 249.099838 5751.150391 249.162643 32772.460938 250.110962 2595.20752 250.168121 7319.740723 251.179031 26070.427734 252.18222 7839.241211 253.158005 12091.227539 253.194397 31858.439453 254.160522 2917.793457 254.202194 15666.013672 255.174057 38819.433594 255.209503 19380.582031 256.176605 8214.200195 257.190247 13657.085938 258.123993 2539.825684 260.094208 22124.828125 262.109711 21048.669922 263.178558 49116.878906 264.182739 14914.413086 265.194855 18575.103516 266.198669 3031.293945 267.173187 16089.861328 267.208679 4439.788574 269.188782 15143.035156 271.20401 7560.459473 274.109344 25398.744141 276.125763 7166.96582 277.194275 32922.863281 278.198151 9934.43457 279.172943 2768.154297 279.209625 18416.644531 280.213806 8158.992676 281.188873 23404.164062 281.224609 13357.614258 282.194794 6300.179199 282.228302 3232.861572 283.204437 9909.649414 283.240936 10922.642578 285.184998 3156.268799 287.20105 2786.42749 288.12442 22104.767578 289.128357 2777.048828 290.102722 2341.00293 290.139282 2995.405518 291.209412 11083.847656 293.225372 42381.832031 294.229431 11929.797852 295.204529 35670.023438 295.240723 89159.1875 296.208466 16581.267578 296.24408 24089.238281 297.21756 6824.064941 300.124908 23556.351562 302.140472 12574.551758 308.111481 7793.185547 309.21991 17863.722656 309.256287 45763.9375 310.227234 2255.133789 310.259888 14949.094727 314.141815 21086.386719 315.142609 2744.729736 316.15625 3169.873779 319.241119 509431.5 320.244507 157295.28125 321.248077 15473.104492 328.156982 11874.834961 329.159454 2578.14502 336.241119 2345.121094 337.251556 920827.3125 338.254913 275136.25 339.258759 25719.880859 340.156952 3530.870117 342.172791 3937.704102 352.156769 18879.378906 353.160583 2402.17041 354.173065 21477.84375 355.176025 2147.350342 356.188263 4221.689453 366.174927 9882.495117 368.190765 15807.750977 368.232239 2225.19873 369.192413 3137.919189 380.184265 2320.741943 382.204865 13451.00293 385.23111 2187.060303 391.262543 2185.213623 406.20166 4037.114014 408.220947 7666.545898 409.274017 2852.481201 420.221893 2639.555908 421.220428 2499.508545 427.284546 7531.208984 444.25705 10082.545898 445.296051 3859.19043 447.346039 46322.109375 448.348297 16690.216797 449.354858 2534.697021 462.266724 868226.1875 463.270081 310809.125 464.268158 71539.273438 END IONS BEGIN IONS TITLE=CCMSLIB00013579546 PEPMASS=462.268 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 52.9725; sirius atomic difference: -6C, -5H, 7N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579546 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579546 SCANS=525 50.977268 1160.179443 51.181572 1156.506226 52.428516 1117.005127 54.992538 1021.186646 65.921333 1143.345093 70.065422 1781.988037 70.196312 1172.125977 72.081078 1502.502319 73.726501 1351.573242 76.890198 1279.561157 79.695099 1116.549194 81.070328 1656.720947 86.096359 2348.572021 94.065201 35894.683594 95.068153 1515.229736 104.363274 1588.395508 107.085991 1590.55127 126.022003 7888.517578 134.096298 1406.140137 136.076035 6433.189453 140.070847 7079.373047 148.075775 19195.060547 149.079468 1889.335205 154.086349 8551.441406 159.116928 1689.32312 182.081223 2952.489746 198.077393 1412.330933 199.148193 1468.606689 200.091827 55664.59375 201.094727 3098.92627 208.063553 3163.877441 209.132431 3669.591064 213.489471 1325.780029 227.143036 2441.035889 243.149139 4978.677734 245.164734 9895.669922 287.737732 1393.882202 299.138824 1572.944824 319.242218 3804.088623 333.144989 5787.376953 334.147736 1741.679565 337.25354 8214.874023 345.145935 9985.412109 383.053558 1486.312134 390.216248 1556.0625 462.265961 9846.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013579547 PEPMASS=462.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 52.9943; sirius atomic difference: 4C, -5H, 3N, -2O; buddy atomic difference: 4C, -5H, 3N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579547 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579547 SCANS=526 50.697857 3188.218994 53.039352 4800.40625 55.018517 5832.586426 55.054955 70117.328125 56.050171 46167.757812 57.034122 13494.905273 57.070541 21094.054688 58.065807 15868.46875 60.045086 17646.53125 60.081429 24247.226562 62.060719 16680.265625 63.288906 3260.019287 65.039337 2895.969482 67.054817 138300.15625 68.050148 12771.955078 68.058182 4328.516602 69.03405 6452.553711 69.07045 66074.476562 69.704002 22203.587891 69.708046 10007.110352 70.029266 3225.896484 70.065659 83727.765625 70.073471 3411.449463 71.049446 3745.833984 71.068993 4254.540039 71.073524 3549.274414 71.08606 7104.312012 72.045021 3636.251465 72.081322 18559.386719 74.060532 15513.387695 79.054741 83257.234375 80.050034 19273.777344 80.058136 4284.036621 81.034058 16724.517578 81.070351 167917.703125 82.065605 32233.664062 82.073532 5890.294922 83.049477 5586.818848 83.085938 33176.367188 84.044846 22697.408203 84.081215 68455.15625 85.028847 102975.695312 85.0653 12258.208008 86.060226 5172.65918 86.09687 49480.816406 88.039848 5903.930176 89.128967 3395.253662 91.054619 59857.847656 92.058029 3459.695557 93.070206 92116.554688 94.06559 13300.706055 94.855392 3146.988281 95.049652 12834.848633 95.085815 112361.0625 96.081001 14474.564453 97.028366 5510.037598 97.065155 6656.745605 97.101448 14068.630859 98.060394 5478.001953 98.984634 26806.400391 99.044556 5988.248535 99.080734 6114.029785 100.076019 4790.741211 104.107254 47047.507812 105.070206 73041.164062 106.065994 4235.49707 106.073448 5691.885742 107.085716 72883.570312 108.011467 13313.780273 108.081375 5327.70166 108.088768 4518.15332 109.065041 4715.763184 109.10141 50364.375 110.060242 6153.158691 110.071312 13947.337891 110.096519 13084.447266 110.208847 3188.438232 112.076035 4526.605469 112.112526 13219.748047 114.054909 4049.724121 116.071083 3426.116455 117.070221 19444.080078 119.08564 55314.738281 120.081367 10930.145508 120.089096 4678.084961 121.064995 4138.433594 121.101219 69006.65625 122.104652 16899.128906 123.08049 5605.532227 123.116974 12633.768555 125.000069 14129.904297 125.095818 3371.315674 126.012634 6283.055664 126.021957 159937.40625 129.069916 5106.08252 129.102112 12795.552734 130.065613 3506.086914 131.085342 37256.488281 133.10112 46575.609375 134.095779 3500.609375 135.080856 5735.102539 135.116821 35687.382812 136.111511 6843.081543 137.045715 109943.625 137.095673 3831.082275 142.026703 5736.291992 143.085587 22358.039062 144.06572 5093.717773 145.101181 36837.96875 147.116333 35430.4375 148.120438 5251.656738 149.096817 4486.796387 149.132889 15406.833008 151.11235 4290.885254 155.010864 13850.115234 155.085434 5825.162598 156.250687 3210.267822 157.101105 34349.722656 159.116882 27964.271484 160.120544 6015.436035 161.132874 19026.681641 163.148361 5688.543457 164.143341 3813.35791 169.101425 14252.412109 171.116943 23126.396484 173.020325 5232.750977 173.096588 3813.862305 173.132187 20287.429688 175.148392 13945.104492 183.116516 23861.134766 184.072937 37397.0625 185.132996 19676.291016 187.148483 4947.253906 195.117279 3943.493164 197.131256 4494.874023 198.052429 4979.383301 199.147339 23690.84375 201.163956 14776.65625 208.063171 30348.308594 209.133011 35634.042969 210.136032 3997.581787 211.148544 15102.348633 213.163651 18084.507812 215.178146 3906.112061 216.063354 5078.537109 223.14946 3928.573975 225.164734 4300.818359 227.142899 18384.605469 227.179382 12178.211914 241.193619 6131.671875 247.241028 29398.125 264.268616 13713.759766 269.190247 7082.024902 271.205841 5003.025879 276.128418 3780.406982 276.267426 7448.953613 282.278809 4063.479004 287.200287 6053.443848 290.2836 82509.71875 291.286224 14446.319336 292.296143 3763.136719 295.240601 4453.586426 306.278534 6770.044434 308.29425 86322.757812 309.26123 3472.164062 309.298218 21743.912109 310.309662 5227.084473 319.241913 36309.921875 337.252106 77266.039062 338.256348 16593.554688 388.261505 13202.572266 396.309113 18250.076172 408.309814 6176.164062 426.321198 55856.003906 427.324951 15912.076172 429.247498 4816.642578 444.281189 65888.875 444.344177 28197.386719 445.28714 6477.390137 445.340576 5446.707031 460.362396 19842.494141 461.265839 19882.669922 461.365845 13404.479492 462.267181 79416.296875 462.309113 92897.960938 463.214325 7725.973633 463.272491 22585.078125 463.312195 24821.09375 463.437897 6918.55957 464.275574 17179.707031 END IONS BEGIN IONS TITLE=CCMSLIB00013579548 PEPMASS=462.321 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Ala-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579548 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579548 SCANS=527 55.05484 4741.220215 55.148022 1039.76709 56.965324 1370.242554 57.070423 2351.087158 57.100574 1188.770752 58.065552 2787.92627 59.049664 1217.739136 62.540573 1242.98291 66.451698 1204.059204 67.054596 7513.639648 69.070229 13696.183594 70.065506 7896.205078 71.049507 1537.27478 71.085716 2171.263916 72.044586 10064.798828 72.08107 2343.471436 73.028618 2646.720947 74.060501 2057.474365 74.216293 1237.591797 79.054405 6138.877441 81.069977 20762.958984 82.065224 1495.411377 83.049355 1606.151245 83.085701 5980.740723 84.080887 5300.858887 85.028313 2341.439209 85.064857 8298.90625 86.096458 7125.783203 87.043999 2854.687012 89.059593 14609.59668 90.054977 180336.6875 91.054207 6790.264648 93.069778 11278.457031 94.845589 1356.089233 95.049301 3358.613281 95.085503 19133.435547 96.088898 1358.91748 97.064545 1669.766235 97.100983 1477.766602 99.043304 1930.584595 101.059341 1526.536987 105.070137 11779.382812 107.085648 11700.335938 109.065269 1321.902222 109.101631 11517.322266 111.080498 2359.904541 117.069893 8000.078125 119.085419 12497.196289 121.065254 1589.095459 121.101067 11626.952148 123.080223 5630.501953 123.116905 2852.324463 125.096352 2508.891357 129.069962 2440.497803 129.102539 1647.242065 131.085693 10247.810547 133.064423 1438.563599 133.085724 7209.900879 133.101044 8381.0625 135.080917 2199.914307 135.116684 7312.931152 139.075623 1696.421143 143.085495 3027.574707 145.101105 32658.203125 147.080582 2153.205811 147.116669 9602.701172 149.095947 2739.360596 149.132706 6909.364746 155.067078 1321.067627 155.085983 1744.990723 157.101196 7591.462891 159.117371 13133.519531 160.121765 1319.674438 161.095993 2128.660889 161.132309 13236.430664 163.148117 2464.923584 165.091614 1922.740601 165.127014 1357.414917 169.120636 2421.373535 171.116852 2127.879395 172.097488 2415.426025 173.094299 1682.01709 173.132477 2342.901367 175.112061 2246.753418 175.148193 3016.502441 177.127014 5725.355469 183.116745 2311.19751 185.13266 3345.498047 187.148346 10302.826172 191.14299 1469.999878 199.148636 2811.885254 201.163788 2408.110352 202.962143 25815.322266 203.966202 2159.846191 205.160065 1632.40686 209.132812 5801.393066 211.148178 8234.121094 213.16449 2479.432617 220.972794 35476.511719 221.975922 3246.648193 223.148697 1900.303467 225.109818 1672.64502 227.143661 2140.910645 229.158585 3039.083984 235.145172 1875.917725 237.164032 7412.397949 247.169174 7765.443359 251.17897 2335.953857 255.174164 5528.947266 265.178589 4645.35498 279.21109 1564.146118 281.187408 1633.137329 319.241882 12455.404297 322.389893 1523.605713 331.080902 1649.184326 334.103485 1844.446411 337.252777 15930.736328 353.250122 2888.400391 355.263123 15896.46582 393.106812 2356.610107 397.132446 5162.57959 398.139435 1778.512939 399.15036 3276.762207 415.143677 9160.802734 416.14978 3178.672119 417.158325 2204.806396 426.301147 20787.310547 435.497253 1591.719971 444.311523 52895.90625 445.316345 4964.665527 447.346161 5163.788086 461.263275 28158.091797 461.325989 6147.273926 462.259827 14259.588867 462.320374 27952.636719 463.197266 2033.695679 463.259705 14993.521484 463.319672 10603.135742 END IONS BEGIN IONS TITLE=CCMSLIB00013579549 PEPMASS=464.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 54.9873; sirius atomic difference: 2C, 1H, 1N, -1O, 1S; buddy atomic difference: 2C, 1H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579549 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579549 SCANS=528 56.396706 1051.298584 56.403961 1293.630737 67.054375 1310.079956 69.070465 1227.589844 72.485916 1034.088989 73.298752 1045.736694 74.006874 1136.617188 81.069908 1836.880493 83.118149 1116.451294 85.06498 5995.642578 92.016411 19622.941406 93.069801 2011.97168 95.085594 5765.836914 107.085289 2670.200684 109.101204 1885.450073 110.026932 37339.3125 119.085152 1702.052002 126.021973 4573.20166 130.202454 1327.391235 131.08548 1429.290527 135.116608 5537.245605 136.833466 1266.835693 145.101135 3021.665771 147.116852 5319.554688 159.116959 6539.584473 161.132217 6054.01123 173.132767 1455.00647 175.146927 1521.580444 197.132584 1532.79895 199.14856 1630.469238 209.133163 2485.791504 211.148239 2728.375244 213.163544 1798.269653 229.157425 1574.231323 283.717346 1305.815918 307.240265 2139.338379 319.242645 2768.424561 335.235657 1941.598022 337.25235 8564.650391 338.25531 2774.040771 355.26236 6606.878418 356.265076 1959.619141 382.611267 1214.861816 446.272247 16816.125 463.183197 4820.518555 464.185394 22522.990234 464.281342 19920.535156 465.288483 2151.757812 482.291962 2510.411865 END IONS BEGIN IONS TITLE=CCMSLIB00013579550 PEPMASS=465.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579550 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579550 SCANS=529 53.301086 1163.288208 55.055023 1835.088745 55.338791 1082.488281 63.607414 993.702271 67.055084 1959.820435 68.421768 923.143799 69.070557 4573.600586 70.065437 15021.591797 71.049858 1596.025635 72.08168 4757.608887 75.044266 1192.713257 79.054939 2463.880371 79.674858 1043.200562 81.070038 24659.294922 83.049789 2455.25293 83.086197 2086.534912 84.045021 2238.429688 84.081413 2307.713379 85.065758 2841.162109 86.096542 23154.216797 91.054764 2778.819092 93.070778 6865.40918 95.049858 1870.990845 95.086594 11703.789062 96.0896 1186.941772 97.065643 6210.634766 97.101784 1450.273315 99.080414 27126.177734 100.084251 1826.429688 101.060547 1206.705322 102.055771 1453.304321 105.07103 7220.362305 107.049728 1472.311035 107.085495 12459.561523 108.089394 1425.466797 109.06562 1290.25647 109.101288 10836.477539 111.08181 1249.951416 113.060608 1279.039062 113.097359 7721.688477 115.076202 3986.991211 117.071259 1548.698364 119.086983 7018.868164 120.080925 9606.020508 121.101509 10544.863281 123.082001 6502.290039 123.117943 2380.028076 124.076302 1445.626221 125.063667 1090.094238 125.072548 6765.054688 125.097839 5007.497559 126.022125 9343.824219 127.077202 1459.615479 128.019058 7160.099609 129.218201 1162.329834 130.051422 6112.708008 130.066727 2348.022461 131.087158 6420.845215 132.102386 1407.62439 133.103226 8476.891602 135.082092 2079.19873 135.118393 4912.59668 136.075912 30311.806641 137.098083 4813.796387 141.092819 2604.524902 143.086533 3731.134277 145.101624 10195.995117 146.105988 1305.493286 147.078354 5065.073242 147.118637 6444.498535 148.005295 1164.504272 148.12204 1610.906616 149.097702 1516.812744 149.134109 2340.934082 151.113266 1700.135864 152.072495 1625.782959 153.092316 1248.276978 157.090485 1152.417236 157.103104 6603.334961 157.134827 1265.211548 159.08223 1734.585449 159.093857 5720.30127 159.118942 10037.348633 160.121933 1548.232178 161.097748 2734.053711 161.134735 5221.029297 163.113312 1503.534546 163.150452 1268.295776 166.088028 1791.980713 169.102905 2301.133545 171.119202 7044.355957 172.122543 1176.030884 173.097412 1781.638184 173.13475 7525.287598 175.11409 1989.111694 180.103806 2562.496826 181.104065 1337.56604 183.118622 5294.275391 184.075989 2323.22168 185.119095 1356.834106 185.13504 6561.876953 186.138504 1727.313599 188.073715 1570.480591 195.119385 2295.672607 197.134766 5998.992188 198.138657 1416.457642 199.15152 5437.749512 201.166443 1399.748047 203.14534 1304.425781 205.099854 2214.251709 209.135437 7092.222656 210.062088 1404.273193 210.139175 2154.787109 211.149506 5283.54834 213.166916 5252.389648 214.168839 1334.77478 223.151367 1382.195801 225.166275 2259.994385 227.146317 2216.768799 227.181793 1857.642334 233.168274 2109.969971 237.166351 1745.625 239.18219 1961.679565 241.19841 2332.283447 243.177979 1538.569214 249.165253 2560.043945 251.183167 6564.752441 252.184555 2278.018799 253.194702 9003.076172 255.213043 2194.525635 256.147705 2256.945557 267.177948 5589.220215 269.167297 1192.215088 269.189423 8069.769531 270.192139 1168.452271 271.205688 16102.484375 272.211517 1603.024048 278.117798 7070.460938 279.2146 1731.703613 281.193115 1480.728149 284.142426 1998.520996 285.188538 4444.810059 287.200195 32090.099609 288.203857 9476.039062 289.220398 4931.662109 295.172455 1227.664795 297.127045 2641.086182 297.159058 1505.7146 297.225372 8084.829102 299.241394 4867.03125 305.215668 2813.375977 315.23642 5635.383789 319.170624 1265.128906 319.247223 4754.187988 320.249939 1500.127319 321.253906 1808.454468 325.220032 1507.264526 337.256134 2036.159546 338.261017 7386.740723 339.264008 4909.213379 342.164307 4622.07666 342.210449 1856.940186 375.275757 1391.403198 381.283264 1584.336548 393.285339 5331.241699 394.290283 1317.509033 399.294647 2609.785645 411.288818 11640.826172 412.300171 5757.669922 417.308258 6145.71582 418.308929 2351.626465 424.930878 1325.263306 429.299805 9069.170898 447.311768 5077.94043 447.363007 1760.927856 448.354248 1731.854492 464.276428 7470.269531 465.275574 5439.854492 465.328491 5301.408691 465.381561 2281.763672 END IONS BEGIN IONS TITLE=CCMSLIB00013579551 PEPMASS=465.369 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Trihydroxylated bile acid - Cholyl-1,3-diaminopropane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579551 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579551 SCANS=530 54.36969 883.243042 55.018505 1191.464233 56.05006 1447.959351 58.065556 7128.084961 60.280758 1037.322754 61.596321 965.286438 63.026073 1001.083191 63.468475 822.652588 63.869617 1198.891235 67.054649 2637.62915 69.070297 2119.967041 70.065422 9154.066406 72.081139 2408.261475 74.309677 915.633423 75.092018 8362.992188 76.039467 7692.818848 76.390305 1074.941772 81.069992 5721.207031 83.085754 1596.499878 84.080826 5846.736816 85.064995 1798.319092 85.64743 1116.213257 85.9254 1065.226807 86.09655 9943.518555 93.070107 2700.535645 95.049561 1684.804932 95.085564 6516.523926 96.926414 961.833496 97.101379 1391.447754 105.070015 4927.044434 107.085594 7228.577148 109.064079 1186.139038 109.10112 6112.442871 110.070992 2366.831055 111.079987 1268.470825 112.075745 29010.255859 114.091492 13892.439453 116.07077 2507.679199 118.086281 4971.960938 119.085793 2860.356445 120.081009 6487.492188 121.101036 5284.580078 123.116623 4199.197754 125.096725 1587.701172 133.101425 4848.639648 135.080246 1222.82959 135.116959 5627.464844 136.062332 4109.013672 136.074677 1336.638306 137.096771 1254.104126 140.106918 1972.364014 143.08551 1504.292969 145.101151 5146.154297 147.116714 5769.949219 149.095276 1571.871338 149.132736 1698.954834 151.111862 1570.00769 152.0569 20583.308594 153.040482 2292.778809 156.077118 4069.821533 157.101517 1755.548584 157.133759 2284.206055 158.081314 1665.130249 159.117111 2037.45752 161.132751 6536.699707 165.127045 1446.922974 166.086746 1412.71582 171.117096 1874.852173 173.132828 5202.499512 180.139023 1693.273804 183.117447 1449.413086 185.133118 2095.319824 187.148056 1528.840088 189.128082 1213.315674 192.932449 1196.261353 195.117188 1396.910034 199.148743 2747.07959 209.132996 4477.397949 211.14827 2647.183105 213.164001 5955.179199 215.143036 1239.037598 223.1082 4900.023438 225.163513 1342.257324 227.17952 2083.707031 231.613312 1174.252319 241.780457 1119.371338 251.201019 1692.501831 253.194565 1263.208252 273.122864 1505.914673 275.200104 1338.174194 293.227448 5357.427734 295.242004 1998.545776 311.23761 2131.605713 319.242157 16144.249023 337.251678 12093.927734 350.281525 1442.21167 355.265839 1851.460449 393.325958 1881.018555 394.310791 79133.515625 395.314636 24269.898438 411.28717 2501.19043 411.336426 21616.716797 412.278931 1832.983765 412.323029 39652.398438 413.324646 10734.625977 429.295197 2206.409668 429.347717 25303.576172 430.337708 19338.335938 431.335052 4773.044922 447.358032 31106.410156 448.346649 19517.353516 449.34729 4863.89502 465.369141 205290.203125 466.294769 15555.541992 466.372345 69010.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013579552 PEPMASS=466.244 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 56.9487; sirius atomic difference: -5H, 1N, 3O; buddy atomic difference: -5H, 1N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579552 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579552 SCANS=531 74.253952 0.0 74.254555 0.0 74.255165 0.0 76.035133 0.0 76.035759 0.0 76.036392 0.0 76.040161 30353.050781 76.043121 0.0 76.043747 0.0 76.04438 0.0 76.045006 0.0 81.06562 0.0 81.066315 0.0 81.067001 0.0 81.070465 4628.390137 81.073227 0.0 81.073914 0.0 81.074608 0.0 83.131409 0.0 83.132126 0.0 83.132843 0.0 83.135719 2938.720947 83.138802 0.0 83.139519 0.0 83.140244 0.0 86.090645 0.0 86.091408 0.0 86.092163 0.0 86.09671 25091.371094 86.101028 0.0 86.101784 0.0 86.102539 0.0 87.039238 0.0 87.040009 0.0 87.040779 0.0 87.044632 7064.549805 87.04847 0.0 87.04924 0.0 87.050011 0.0 88.26281 0.0 88.263596 0.0 88.264381 0.0 88.267525 3162.275391 88.270821 0.0 88.271606 0.0 88.2724 0.0 89.0532 0.0 89.053993 0.0 89.054794 0.0 89.060371 49402.058594 89.064987 0.0 89.065788 0.0 89.066582 0.0 91.049316 0.0 91.05014 0.0 91.050964 0.0 91.05426 3699.734619 91.057549 0.0 91.05838 0.0 91.059204 0.0 91.919136 0.0 91.919968 0.0 91.920807 0.0 91.921646 0.0 91.922478 0.0 91.923317 0.0 91.924149 0.0 91.924988 0.0 91.925819 0.0 91.926659 0.0 91.927498 0.0 91.928329 0.0 91.929161 0.0 91.93 0.0 91.930832 0.0 92.876999 0.0 92.877846 0.0 92.878693 0.0 92.882088 3531.236816 92.886322 0.0 92.887169 0.0 92.888023 0.0 95.080437 0.0 95.081322 0.0 95.082199 0.0 95.085716 3586.456787 95.089188 0.0 95.090065 0.0 95.090942 0.0 103.360512 0.0 103.361511 0.0 103.362503 0.0 103.366493 2798.624512 103.370468 0.0 103.371468 0.0 103.372467 0.0 105.063797 0.0 105.064819 0.0 105.065842 0.0 105.069923 4381.977539 105.073997 0.0 105.07502 0.0 105.076042 0.0 107.079132 0.0 107.080185 0.0 107.081238 0.0 107.086487 4964.939453 107.090683 0.0 107.091736 0.0 107.092789 0.0 108.57338 0.0 108.574455 0.0 108.575523 0.0 108.579819 2929.175537 108.584106 0.0 108.585182 0.0 108.586258 0.0 109.094627 0.0 109.095711 0.0 109.096794 0.0 109.101112 2874.363525 109.105377 0.0 109.106461 0.0 109.107536 0.0 113.045456 0.0 113.0466 0.0 113.047737 0.0 113.06028 1024848.875 113.071686 0.0 113.07283 0.0 113.073967 0.0 119.077339 0.0 119.078575 0.0 119.079811 0.0 119.085968 5028.962891 119.090897 0.0 119.092125 0.0 119.093361 0.0 120.073273 0.0 120.074516 0.0 120.075768 0.0 120.080757 4937.806152 120.085747 0.0 120.08699 0.0 120.088242 0.0 121.091858 0.0 121.093117 0.0 121.094383 0.0 121.1007 6840.416992 121.106789 0.0 121.108055 0.0 121.109322 0.0 131.058685 0.0 131.060104 0.0 131.061523 0.0 131.070068 92817.054688 131.085907 5923.71582 131.092926 0.0 131.094345 0.0 131.095764 0.0 133.074142 0.0 133.075607 0.0 133.077057 0.0 133.0858 42503.9375 133.09462 0.0 133.101898 6212.128418 133.107727 0.0 133.109192 0.0 133.110641 0.0 144.253098 0.0 144.254745 0.0 144.256378 0.0 144.262955 3101.748291 144.269531 0.0 144.271179 0.0 144.272812 0.0 145.08992 0.0 145.091583 0.0 145.093246 0.0 145.101532 6904.979004 145.108154 0.0 145.109802 0.0 145.111465 0.0 147.106598 0.0 147.108292 0.0 147.109985 0.0 147.11676 4210.032227 147.123581 0.0 147.125275 0.0 147.126968 0.0 149.086227 0.0 149.087952 0.0 149.089676 0.0 149.096588 3479.889404 149.103531 0.0 149.105255 0.0 149.106979 0.0 157.08876 0.0 157.090637 0.0 157.092499 0.0 157.099976 3752.654785 157.107529 0.0 157.10939 0.0 157.111252 0.0 158.066376 0.0 158.068268 0.0 158.07016 0.0 158.081467 44140.320312 158.092682 0.0 158.094574 0.0 158.096451 0.0 159.102463 0.0 159.10437 0.0 159.106262 0.0 159.115784 14474.820312 159.127197 0.0 159.129105 0.0 159.131012 0.0 161.122147 0.0 161.124084 0.0 161.126022 0.0 161.133789 4228.555664 161.141663 0.0 161.1436 0.0 161.145538 0.0 173.084763 0.0 173.086914 0.0 173.089081 0.0 173.097717 3551.452148 173.106369 0.0 173.108521 0.0 173.110687 0.0 173.117172 0.0 173.119324 0.0 173.12149 0.0 173.130127 3989.45752 173.138763 0.0 173.140915 0.0 173.143082 0.0 177.09726 0.0 177.099503 0.0 177.10173 0.0 177.112915 16469.316406 177.124146 0.0 177.126389 0.0 177.128632 0.0 185.116974 0.0 185.119354 0.0 185.12175 0.0 185.131302 3902.684326 185.140854 0.0 185.14325 0.0 185.145645 0.0 187.132919 0.0 187.135345 0.0 187.137772 0.0 187.147491 3881.316406 187.157196 0.0 187.159622 0.0 187.162048 0.0 189.115356 0.0 189.117813 0.0 189.120285 0.0 189.130157 3985.061279 189.140091 0.0 189.142548 0.0 189.14502 0.0 198.096664 0.0 198.099304 0.0 198.101944 0.0 198.112534 4351.606445 198.12207 0.0 198.12471 0.0 198.12735 0.0 199.128418 0.0 199.131073 0.0 199.133743 0.0 199.147064 24911.785156 199.164108 0.0 199.166763 0.0 199.169434 0.0 201.146332 0.0 201.149048 0.0 201.151749 0.0 201.165283 6256.900879 201.17598 0.0 201.17868 0.0 201.181381 0.0 209.108734 0.0 209.111603 0.0 209.114471 0.0 209.131683 58883.230469 209.151932 0.0 209.1548 0.0 209.157669 0.0 210.099075 0.0 210.101959 0.0 210.104843 0.0 210.116409 3573.819092 210.127563 0.0 210.130463 0.0 210.133347 0.0 211.107544 0.0 211.110443 0.0 211.113358 0.0 211.116272 0.0 211.130814 57148.765625 211.148666 9101.137695 211.163223 0.0 211.166122 0.0 211.169037 0.0 212.109421 0.0 212.11235 0.0 212.11528 0.0 212.126999 3660.647705 212.138428 0.0 212.141357 0.0 212.144287 0.0 213.141373 0.0 213.144318 0.0 213.147278 0.0 213.162033 32759.519531 213.180038 0.0 213.182999 0.0 213.185944 0.0 213.804367 0.0 213.807327 0.0 213.810303 0.0 213.822159 3927.429443 213.834061 0.0 213.837021 0.0 213.839981 0.0 223.125092 0.0 223.12825 0.0 223.131409 0.0 223.147217 14587.349609 223.163025 0.0 223.166183 0.0 223.169342 0.0 225.139786 0.0 225.14299 0.0 225.146194 0.0 225.162216 7432.961914 225.178406 0.0 225.18161 0.0 225.184814 0.0 227.117111 0.0 227.120346 0.0 227.123596 0.0 227.143082 53570.621094 227.16011 0.0 227.176346 23421.361328 227.198181 0.0 227.201431 0.0 227.204681 0.0 229.136765 0.0 229.14006 0.0 229.143341 0.0 229.159805 6662.314453 229.176254 0.0 229.179535 0.0 229.182831 0.0 231.153595 0.0 231.156921 0.0 231.160263 0.0 231.173599 4499.946289 231.190262 0.0 231.193588 0.0 231.19693 0.0 237.141144 0.0 237.144608 0.0 237.148071 0.0 237.165405 6501.592773 237.182724 0.0 237.186188 0.0 237.189651 0.0 239.156036 0.0 239.159531 0.0 239.16304 0.0 239.180588 7024.615723 239.198135 0.0 239.201645 0.0 239.205154 0.0 241.132751 0.0 241.136307 0.0 241.139862 0.0 241.157623 7927.004395 241.175385 0.0 241.196701 19289.705078 241.214523 0.0 241.218079 0.0 241.221619 0.0 243.15213 0.0 243.155716 0.0 243.159317 0.0 243.173706 5240.557129 243.18808 0.0 243.191681 0.0 243.195267 0.0 253.172714 0.0 253.176544 0.0 253.180359 0.0 253.195648 5108.247559 253.210938 0.0 253.214752 0.0 253.218582 0.0 255.152084 0.0 255.155945 0.0 255.159805 0.0 255.175278 3751.98291 255.190796 0.0 255.194656 0.0 255.198517 0.0 263.152374 0.0 263.156433 0.0 263.160461 0.0 263.180725 5269.197266 263.19696 0.0 263.201019 0.0 263.205078 0.0 277.168213 0.0 277.172607 0.0 277.176971 0.0 277.194489 4812.901855 277.21637 0.0 277.220734 0.0 277.225128 0.0 293.194336 0.0 293.199097 0.0 293.203857 0.0 293.227661 5363.380371 293.246796 0.0 293.251556 0.0 293.256317 0.0 295.204712 0.0 295.209534 0.0 295.214325 0.0 295.243195 12902.762695 295.267273 0.0 295.272064 0.0 295.276886 0.0 304.159515 0.0 304.164551 0.0 304.169586 0.0 304.194733 5723.370605 304.214874 0.0 304.21991 0.0 304.224945 0.0 309.223297 0.0 309.228455 0.0 309.233612 0.0 309.254242 5861.953125 309.28009 0.0 309.285248 0.0 309.290436 0.0 318.17627 0.0 318.181641 0.0 318.187012 0.0 318.208557 4071.439453 318.22995 0.0 318.235321 0.0 318.240723 0.0 319.196014 0.0 319.201416 0.0 319.206818 0.0 319.239288 147413.734375 319.282715 0.0 319.288147 0.0 319.293549 0.0 321.136078 0.0 321.141541 0.0 321.147003 0.0 321.168823 4660.937988 321.190674 0.0 321.196136 0.0 321.201569 0.0 337.177521 0.0 337.183411 0.0 337.18927 0.0 337.19516 0.0 337.201019 0.0 337.206879 0.0 337.212769 0.0 337.218628 0.0 337.253448 348939.71875 337.306824 0.0 337.312714 0.0 337.318604 0.0 355.22525 0.0 355.231598 0.0 355.237946 0.0 355.263336 5278.001953 355.295197 0.0 355.301544 0.0 355.307892 0.0 370.193268 0.0 370.200043 0.0 370.206787 0.0 370.24057 6483.231934 370.2677 0.0 370.274445 0.0 370.281219 0.0 399.150818 0.0 399.158356 0.0 399.165924 0.0 399.203766 14936.630859 399.24118 0.0 399.248749 0.0 399.256317 0.0 412.184021 0.0 412.191956 0.0 412.19989 0.0 412.287231 865282.3125 412.367157 0.0 412.375092 0.0 412.383057 0.0 430.192932 0.0 430.201385 0.0 430.209839 0.0 430.218323 0.0 430.226776 0.0 430.235229 0.0 430.243713 0.0 430.29425 298944.96875 430.361237 0.0 430.36969 0.0 430.378174 0.0 448.234314 0.0 448.243317 0.0 448.252319 0.0 448.306335 48191.398438 448.361359 0.0 448.370392 0.0 448.379395 0.0 456.966248 0.0 456.975494 0.0 456.984772 0.0 457.02182 4151.455566 457.059021 0.0 457.068298 0.0 457.077545 0.0 465.869019 0.0 465.87854 0.0 465.888092 0.0 465.935791 6197.48877 465.973969 0.0 465.98349 0.0 465.993042 0.0 466.1362 0.0 466.145752 0.0 466.155273 0.0 466.241211 908608.375 466.346283 0.0 466.355835 0.0 466.365387 0.0 499.998505 0.0 500.009125 0.0 500.019714 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579553 PEPMASS=449.26 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579553 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579553 SCANS=532 55.054768 6501.441406 57.034012 1714.200684 58.428349 919.703918 59.049637 5995.258789 61.762943 1040.35083 67.054596 6399.555176 69.033882 5056.166504 69.070206 4874.227051 71.049538 5500.844727 71.086082 1230.227539 73.028793 1488.409058 73.065208 1330.639038 74.096664 1426.145508 75.89962 1054.004761 76.039467 15290.759766 79.054329 6669.888672 81.033569 4839.426758 81.07 17362.046875 83.049225 8282.022461 83.085663 9502.473633 85.02874 2468.284668 85.064995 11209.453125 86.58786 1232.952148 87.043884 1251.771729 89.059868 2881.32959 91.054436 4853.526367 93.07 10466.650391 95.049149 11823.589844 95.085548 21229.380859 97.064789 7917.850586 97.101387 17606.521484 98.104362 1783.658691 99.044022 15609.481445 99.080429 5180.934082 101.059776 5331.456055 101.432068 1220.44397 105.069939 6500.793945 107.049194 1510.596924 107.085503 17857.242188 108.088928 1568.672974 109.06498 8477.796875 109.101273 12931.358398 111.044121 1978.219849 111.080612 10689.923828 113.059906 1213.26416 115.075562 1381.948242 117.069695 4606.575684 119.08548 6934.526367 121.064545 2701.731689 121.10125 9172.924805 123.043465 1642.287109 123.080498 27714.236328 123.116814 2732.10083 124.083893 1347.610474 125.059555 5416.801758 125.096184 30138.277344 126.09938 1852.815186 127.0755 5819.098145 127.111656 2740.62793 129.054321 1647.837402 129.091324 1418.046021 131.085236 8327.188477 133.065399 1308.278442 133.085464 1339.640625 133.100967 10009.449219 135.04422 1390.544922 135.080215 8056.663574 135.116913 2695.564697 137.060165 2339.884766 137.096222 7686.53125 139.075516 9848.633789 139.112091 1944.408691 140.078964 1609.770996 141.090912 10116.943359 143.069977 2008.454956 143.085678 1591.186401 143.106659 5216.757812 145.101349 2612.289795 145.255905 1408.24707 147.080856 2315.420166 147.116898 7404.68457 149.059525 2548.338379 149.096024 7823.670898 151.075485 20062.039062 151.111908 4561.872559 153.091003 14905.830078 155.10675 5756.835449 157.101395 6524.426758 158.08139 4714.873535 159.116898 6993.466309 161.096115 2439.17041 161.132523 5082.537598 163.074585 1172.865723 165.09108 8098.600586 165.126953 2422.08252 167.070236 1912.0448 167.106644 6588.856934 169.08577 7677.244141 169.100571 1883.421021 169.121872 1785.375 171.101501 6051.882812 171.116272 2152.976807 173.095795 2403.851074 173.117416 4245.244141 173.132431 4672.665039 175.111542 7901.701172 177.089859 2598.083984 177.127518 2559.217773 179.071335 1766.288574 179.10585 4520.546387 180.137741 1506.030273 181.085876 4959.254883 183.100952 5937.553711 183.116364 1415.358643 185.13205 1331.785156 187.096085 4620.444336 187.111664 1745.914062 187.148834 1687.088745 189.09317 2246.084961 189.111908 22322.726562 189.126602 3112.235596 190.116089 1375.129272 191.106415 5556.046387 193.085617 1943.695312 193.122147 4697.935547 195.101089 2338.27002 195.117996 1419.512207 195.137741 1377.729126 199.096619 1903.94165 199.147568 4527.690918 201.128265 1471.292725 207.102402 2640.495117 207.137726 1847.587036 209.133392 10937.640625 209.672852 1161.459351 210.135712 2181.765137 211.148941 2722.598877 213.111893 5092.060059 213.163788 4455.833496 217.143799 5742.387695 219.102524 1403.515137 225.112991 8435.219727 225.164032 1626.246826 227.125931 23719.117188 227.144577 5349.379395 227.179581 2748.545898 228.131348 4874.237305 235.131805 2818.359619 238.146439 1460.171265 241.158981 1860.347412 243.12236 5429.642578 245.138123 23084.847656 246.142166 2559.519775 253.194901 1466.474243 261.131439 4570.619629 267.083344 1221.916626 273.130341 1617.754639 287.150391 2162.661865 287.206696 1286.245605 304.193542 1350.223511 319.241638 9124.283203 320.247253 5006.798828 333.167297 8178.318359 337.252838 18231.048828 338.256714 4550.733887 349.199097 2306.568848 349.239685 1599.690674 389.196289 1726.760864 391.210632 1748.178833 397.221741 1912.56665 412.284119 20532.007812 413.217194 6583.419434 413.288666 6533.530762 415.232513 4916.671387 431.234863 6703.63916 432.236877 1418.013306 447.34613 2470.526611 448.271545 2127.981689 449.200989 9370.149414 449.258057 77948.828125 450.258636 26703.898438 END IONS BEGIN IONS TITLE=CCMSLIB00013579554 PEPMASS=448.306 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 39.0106; sirius atomic difference: 2C, 1H, 1N; buddy atomic difference: 2C, 1H, 1N; spectral library match to CCMSLIB00005435514, glycocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579554 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579554 SCANS=533 53.439747 828.269897 55.055103 928.143005 58.014893 1042.406128 61.89867 891.586792 63.468506 904.196167 76.03952 12396.59082 81.070786 6417.615234 84.999367 1021.668457 85.065338 1912.587646 93.070618 1960.969849 95.086418 4385.716797 99.081482 4781.027832 105.070717 2164.2146 107.086746 6116.027344 109.10202 2340.269775 119.087097 4712.992188 121.102562 4004.874756 123.081734 1723.516357 125.097374 1940.983643 131.086517 1770.933838 133.102707 1991.661133 135.118591 2580.498047 137.097595 1393.728027 145.10257 2390.002441 147.11911 5929.69043 149.097305 1830.717407 157.102707 2463.288818 158.082962 6333.711914 159.11702 7469.652344 161.134201 2213.436279 169.103775 1537.081665 171.118332 1698.513062 183.118805 1638.862183 185.134598 2527.541504 197.134979 1849.982666 199.150742 5040.683105 201.16449 1112.936035 209.135666 9478.761719 210.138824 1813.059692 211.151398 2212.068359 213.167206 5933.630371 214.169876 2101.810303 216.774811 1346.943359 225.167725 2067.539062 227.146896 7019.284668 227.182724 4161.034668 228.148102 1221.704224 229.160355 1784.071045 239.182526 1122.868774 241.19931 1889.190674 251.183075 1419.605957 253.198273 2228.124023 269.195312 1173.530884 271.210541 5885.741699 287.204529 1128.987427 319.241852 10286.155273 320.249268 1633.887817 337.251617 18970.994141 338.262268 4858.715332 355.266754 1187.72229 377.286774 1485.391602 395.300385 5342.662109 412.283752 22781.185547 413.293304 8492.75293 430.307526 1830.202026 431.321991 1393.751831 448.28598 2471.112061 449.330383 1875.259521 END IONS BEGIN IONS TITLE=CCMSLIB00013579555 PEPMASS=589.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 196.1211; sirius atomic difference: 10C, 16H, 2N, 2O; buddy atomic difference: 10C, 16H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579555 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579555 SCANS=534 55.054577 14454.450195 57.349541 7225.145996 61.289783 6774.321289 67.054207 21168.458984 68.962791 9230.126953 68.966133 19219.275391 69.069839 32673.878906 79.054115 17079.125 81.069832 63143.800781 83.085449 19865.384766 84.044525 39190.296875 85.06469 13937.104492 86.096436 2188644.5 87.099701 11303.617188 88.112114 122654.726562 91.054123 15120.879883 93.070038 41904.929688 95.085777 58530.054688 97.06485 26684.373047 102.055046 243741.140625 103.106987 7060.529785 105.069901 33715.234375 107.085495 57067.449219 109.101326 31641.580078 119.085358 43031.671875 121.101097 39133.789062 123.080017 10073.201172 123.117027 16350.696289 124.112152 25202.183594 125.096245 14991.319336 131.085968 26205.925781 132.102005 36611.390625 133.101013 46079.273438 135.116516 58949.488281 140.106934 65618.171875 143.086014 17270.152344 145.101501 41232.109375 147.116959 42688.953125 149.132782 29560.701172 151.11203 9588.421875 157.101608 24304.535156 159.116974 57758.53125 161.132721 37796.96875 168.101486 38670.050781 168.138077 77780.34375 169.100906 10182.03125 170.117737 160033.0 170.131836 13104.641602 170.154083 63627.667969 171.115677 15953.563477 173.132812 28188.339844 175.148209 12593.294922 177.127014 9715.745117 183.116302 17486.736328 185.132507 55405.160156 187.148849 24434.525391 189.128708 9942.395508 191.143204 8777.541992 197.12973 15809.834961 198.112 37208.332031 199.147568 45319.882812 201.164185 31793.416016 203.142776 9231.417969 203.178848 13730.520508 206.358307 8218.788086 209.133087 19684.376953 211.14801 71442.828125 213.163467 63387.660156 215.13945 183626.3125 215.179703 37674.339844 217.159348 13148.703125 221.154037 8420.536133 225.164108 49061.277344 227.143936 17681.605469 227.180664 36092.324219 229.159195 37309.132812 229.194977 16388.386719 231.175461 10588.950195 239.179764 23971.191406 240.679596 8451.24707 241.196625 23828.857422 243.176285 20101.421875 245.190216 11679.753906 255.211487 12468.916992 257.190399 11983.535156 265.196289 12912.645508 295.242371 136622.84375 297.183594 10527.688477 297.221832 33095.617188 297.258087 40078.8125 311.275238 25321.539062 314.248138 12418.757812 316.265656 9992.301758 319.243805 27433.574219 321.258331 251617.734375 337.252686 55997.539062 339.268707 310972.15625 357.280701 20992.453125 424.357391 868778.5 442.366974 141204.453125 452.352264 565904.6875 470.361938 225034.140625 488.372406 42179.808594 542.420227 7674.378906 553.398987 142169.71875 553.47876 14097.746094 571.406799 57496.417969 592.883301 8074.114746 END IONS BEGIN IONS TITLE=CCMSLIB00013579556 PEPMASS=494.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 117.0222; sirius atomic difference: 7C, 3H, 1N, 1O; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579556 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579556 SCANS=535 71.04908 6532.295898 71.085739 6412.546875 72.081345 6246.099121 77.038887 5677.399414 79.054375 166590.921875 80.049423 16835.589844 81.070015 690151.5 83.085632 249499.5625 83.090637 9051.804688 84.517014 5705.070312 85.064804 41475.570312 86.096451 10862.304688 91.054131 98823.679688 93.069878 439488.46875 95.049149 26586.423828 95.085503 723918.0625 97.064728 27508.03125 97.101112 77228.617188 99.080322 8598.993164 104.106651 9229.386719 105.069923 205039.015625 107.08551 632657.0 108.04435 52249.992188 109.064667 20779.882812 109.101158 517277.9375 110.060051 26916.310547 111.080383 39587.4375 111.116737 19057.064453 117.069687 29449.4375 119.085556 227239.953125 119.094124 12894.851562 120.085724 5238.79248 121.101143 626352.8125 123.080551 29835.210938 123.116806 146108.671875 123.301941 5789.635254 125.095886 17876.75 125.119286 5750.428223 131.085587 101087.015625 133.101105 307085.21875 135.08049 33375.367188 135.11676 737502.8125 136.039291 558476.375 137.0961 41231.660156 137.132553 36143.683594 139.111725 9536.755859 143.085785 23242.677734 144.092865 6665.941895 145.10112 175185.796875 147.116821 326562.65625 149.095947 65505.972656 149.132492 513675.28125 151.111832 80699.546875 151.14827 18139.998047 152.034195 156604.984375 153.12706 8677.863281 154.04985 416896.03125 157.10112 58856.371094 159.116791 258445.03125 161.096344 19700.8125 161.132416 236757.875 163.111816 157115.703125 163.148117 258057.0625 165.127182 48578.625 171.116867 52171.882812 173.132523 140684.75 174.055038 15504.613281 175.111526 21293.408203 175.148148 146908.484375 177.12735 380607.125 177.163422 144625.5625 178.049393 13208.791016 179.143188 31251.523438 180.029083 49587.851562 183.116211 6284.309082 185.132492 64740.683594 187.148117 162899.984375 189.127609 23217.34375 189.163742 199403.296875 189.180878 12238.47168 190.050049 25100.177734 190.23671 7514.370117 191.142914 138459.609375 191.179337 19572.160156 192.065384 55420.039062 193.15863 13339.888672 196.060211 11129.685547 197.091904 6256.542969 197.132202 6526.627441 199.148041 79481.359375 201.163544 100636.367188 202.086456 8221.425781 203.142975 17010.501953 203.179443 139795.53125 204.06517 18994.275391 205.158798 77725.398438 208.060303 68791.140625 213.163757 178655.671875 215.179123 103921.4375 217.159637 40223.019531 217.194946 86324.992188 218.081238 287964.90625 219.174286 35116.011719 220.09639 7798.029297 222.076477 20208.292969 227.179184 132281.171875 229.194946 44851.246094 231.174896 74918.015625 231.210251 39452.203125 232.09697 71668.164062 233.189682 21338.751953 234.112488 7385.270996 236.09166 407485.28125 239.179688 10278.911133 241.195114 96871.6875 243.210861 51807.039062 244.096558 18857.335938 245.189926 65508.636719 245.226227 10926.023438 246.112427 22435.056641 247.205093 11522.060547 250.107346 154284.9375 253.194778 12457.751953 255.210022 12811.066406 258.111786 8624.458984 259.205688 36977.03125 260.128052 11877.857422 262.107849 50827.089844 264.123657 59245.734375 267.009735 5912.579102 267.210449 23939.472656 272.128723 7941.437988 276.122223 41906.3125 278.139038 41544.183594 281.225403 13603.5625 285.222595 11949.741211 286.143127 7847.123535 288.123535 16590.574219 290.138824 65592.09375 292.15451 18883.824219 295.242371 10367.157227 297.25769 51036.558594 299.27356 44124.738281 301.678192 7483.784668 302.138519 24590.904297 304.154449 125173.0 313.253113 6159.730469 316.154602 43396.535156 318.169891 103312.21875 323.273315 751740.8125 330.170288 73582.210938 332.18515 73782.085938 341.283936 862566.0 344.186462 47523.132812 346.202301 39246.359375 358.201782 54182.046875 360.216736 14073.785156 370.201324 7179.262207 372.174072 7502.054199 372.216187 39728.941406 381.615753 6629.151367 384.216705 41338.511719 386.2323 27128.59375 398.233673 40752.710938 400.248962 16488.791016 412.249969 53006.484375 447.347595 12916.293945 476.316589 29970.714844 494.326416 2088318.875 END IONS BEGIN IONS TITLE=CCMSLIB00013579557 PEPMASS=593.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 200.1176; sirius atomic difference: 9C, 16H, 2N, 3O; buddy atomic difference: 9C, 16H, 2N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579557 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579557 SCANS=536 81.069992 8146.419434 84.081032 96621.296875 85.065178 5423.851074 87.1978 3223.208496 93.070023 4734.110352 95.085739 8378.989258 105.070023 5403.680176 107.0858 10798.861328 109.101593 3963.75293 119.085976 8737.626953 121.101456 8128.407715 122.715347 3467.224121 125.096107 7329.311035 127.086838 28232.570312 128.070618 31832.777344 128.123352 3428.559082 129.102127 9439.561523 131.085785 4315.626465 133.101013 7253.606934 135.117035 14604.301758 147.116318 12206.113281 148.263748 3218.729736 149.095551 4220.612305 149.132675 9674.515625 155.083084 3787.442871 156.102188 122188.507812 156.115173 6110.538086 159.117188 11799.21875 161.132004 16264.776367 163.147888 6298.693359 169.100067 3435.078369 173.0923 96207.8125 173.128448 27995.015625 175.11084 3368.552246 175.148331 10623.789062 177.127121 8854.902344 185.13324 8329.40625 185.448853 3564.731201 187.147903 8223.482422 189.164215 6073.146973 191.142258 5665.013184 194.935623 5068.794434 199.148224 9611.200195 201.163757 13633.004883 203.143631 7753.080078 203.17926 4438.462402 211.148209 21678.714844 213.164459 12714.925781 215.179886 23108.978516 215.327438 3098.027344 217.159164 4272.270508 219.134247 89751.546875 225.164566 15908.257812 227.17952 8716.642578 229.159393 17856.070312 229.195404 10739.446289 231.174469 5189.13623 239.179916 12544.75 241.195419 7976.578613 243.174988 10812.302734 243.211502 7393.188477 255.134109 18016.892578 257.189972 7849.829102 262.922485 14425.522461 263.056122 3794.008301 264.553619 3684.596436 265.196442 5977.805664 279.211212 4372.078613 288.330353 3157.89917 297.221649 11984.137695 297.255676 7340.871094 301.175171 3490.682617 312.095428 4309.379883 312.128204 6528.899414 321.258148 70464.507812 331.645355 4198.710449 339.268707 90295.9375 349.213928 5359.050293 388.868317 5386.750977 401.244629 4534.188965 422.342621 7262.191895 429.274963 4090.196533 485.375671 29461.277344 511.353699 244837.921875 529.365051 8231.620117 535.321655 4441.074707 539.384644 18680.113281 557.395813 161894.546875 575.407471 38959.722656 603.838257 3919.530518 END IONS BEGIN IONS TITLE=CCMSLIB00013579558 PEPMASS=623.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 230.1063; sirius atomic difference: 13C, 14H, 2N, 2O; buddy atomic difference: 13C, 14H, 2N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579558 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579558 SCANS=537 50.094597 2368.639648 55.348728 2209.944824 56.213844 2056.731201 56.950218 2664.016357 64.125069 2451.678955 67.054321 6193.003906 69.069771 3973.380615 69.80027 2780.753174 77.038719 3042.645752 79.054161 8031.558594 81.069855 15539.504883 84.044235 5532.933594 86.990814 2099.807373 91.054413 8280.957031 93.070045 20678.664062 95.085457 16286.28418 97.100365 2649.683838 102.055107 48658.582031 103.054405 27538.693359 105.069939 31513.132812 105.530487 2283.97583 107.085564 21710.130859 109.101151 10880.545898 111.079788 3023.899902 119.085587 12136.704102 120.080765 825136.5625 121.084053 7535.013672 121.101013 13528.575195 122.09623 36880.238281 123.080223 5063.074219 123.116936 4327.989746 125.09597 8027.486816 131.049179 21223.855469 131.085663 9018.134766 133.101135 11862.135742 135.11673 16549.976562 143.085571 6648.804199 145.101181 18046.626953 147.117142 13643.136719 148.07576 3513.499268 149.132629 6461.391602 151.112335 4533.28125 155.086639 3073.85376 157.100906 6892.561523 158.096909 4922.618652 159.116776 16258.604492 161.132629 11165.15918 163.148224 3754.635986 166.086334 9284.253906 169.101089 5815.916504 171.116989 9140.143555 173.132843 6463.02002 174.077148 3236.567383 174.09082 17711.785156 175.148193 4684.161133 185.132477 15482.576172 187.14859 7662.582031 189.127289 3604.11499 189.163284 5307.773438 197.132034 4350.748535 199.147537 14498.133789 201.164322 8195.088867 202.086517 6465.537109 202.122421 16384.591797 203.142883 5534.716309 204.101974 41693.75 204.138702 11153.483398 209.132217 7048.056641 211.148026 14961.625977 213.163925 17769.472656 215.179657 10958.044922 223.14946 3024.175049 225.164291 10336.75 227.143997 6218.599121 227.179352 14230.238281 229.159042 10005.946289 229.195099 3653.574463 231.174393 3887.640381 232.097137 12295.923828 237.163147 2888.664062 239.180634 7593.677246 241.195801 5489.977539 243.173981 6333.581055 249.123383 84161.492188 255.210983 4146.41748 265.195343 4725.115234 295.241669 30655.933594 297.221741 10566.639648 297.258453 10057.90625 311.274597 4413.675293 319.244263 8394.860352 321.258087 75305.71875 331.165894 4250.294434 335.602692 3377.212646 337.251648 14996.253906 339.268433 82014.8125 339.308472 5112.32666 357.281311 7175.125488 440.329559 3983.402832 458.341492 209351.15625 476.350525 26403.830078 486.336609 115735.070312 504.346191 38717.28125 522.352966 3597.31543 587.384644 31053.728516 605.395813 11387.929688 END IONS BEGIN IONS TITLE=CCMSLIB00013579559 PEPMASS=713.549 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 320.2528; sirius atomic difference: 24C, 32H; buddy atomic difference: 24C, 32H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579559 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579559 SCANS=538 79.054451 10663.263672 81.070053 41300.320312 83.04908 2449.159668 83.085686 12923.983398 84.080986 3080.887939 85.064926 3712.472656 88.111832 2194.674561 91.054306 7793.194336 93.069931 26421.601562 93.503716 1767.438477 95.080032 3432.49585 95.085602 41331.4375 95.42485 1879.060791 97.064964 3348.797363 97.101097 3395.535889 99.044037 8848.837891 101.059669 7804.331055 105.069855 27795.984375 107.085548 37475.757812 109.101204 39287.941406 114.906403 2102.968262 117.069832 2587.386719 119.085609 34768.429688 121.101379 34231.523438 123.080559 2888.578857 123.116676 5801.487305 131.085632 9649.582031 133.101257 31692.371094 135.080887 4573.853516 135.116882 43134.609375 137.132614 4335.200195 143.085159 3352.030029 145.101318 14528.94043 147.081146 3149.782471 147.116974 32095.115234 149.096008 5978.358887 149.132629 31059.242188 153.091156 6238.114258 155.085495 2453.748779 157.101074 4354.061035 159.116776 17213.033203 161.13266 31327.457031 163.111404 3557.172852 163.148285 15604.227539 165.091278 4171.688477 167.10704 4965.713867 169.100662 3718.164307 171.11705 2877.284424 173.132538 7422.149902 175.111801 3231.463379 175.148285 13728.598633 177.127991 6142.906738 177.163284 6141.431641 181.122131 6238.040527 185.132263 7604.72168 187.148163 12291.399414 187.20813 2112.103027 189.127853 5670.576172 189.164215 9602.520508 193.122101 6197.489258 195.138062 15997.483398 197.132568 4021.634766 199.148026 3988.41626 201.163742 15856.239258 203.143173 7536.273926 203.179169 7567.395996 204.471863 2026.761719 205.123276 2547.320801 207.137924 6181.584473 209.133911 2736.310059 209.153458 4907.425293 209.780182 2488.412842 211.147858 16517.416016 213.163422 4547.088379 215.179611 24477.619141 217.159241 3024.480713 217.195145 7085.374512 221.154037 27685.390625 225.163925 8114.330566 227.177963 2348.991211 229.158875 7169.999512 229.195038 8507.010742 233.153244 4627.427734 235.1689 13860.136719 239.178421 2894.957275 243.175003 2827.601807 243.210602 10254.708008 245.155197 2789.658447 247.16951 31684.802734 249.184875 6229.462402 257.225433 2701.598145 260.238739 2056.952148 261.184692 17443.412109 273.183624 2648.023193 275.200958 17456.138672 319.244141 2079.86377 321.258545 16217.55957 339.268738 18441.203125 355.263153 17231.330078 357.279114 279572.9375 358.818024 2040.370728 640.48114 2410.900146 713.537048 10441.678711 END IONS BEGIN IONS TITLE=CCMSLIB00013579560 PEPMASS=731.561 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Candidate Dihydroxylated bile acid (delta mass 338.2604; sirius atomic difference: 24C, 34H, 1O; buddy atomic difference: 24C, 34H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579560 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579560 SCANS=539 79.054535 20730.460938 81.070221 116809.789062 83.049454 4578.755859 83.085869 38672.464844 85.028931 2281.155029 85.065079 14259.521484 86.096756 28533.214844 91.054367 21552.658203 93.070122 70767.367188 95.04924 6083.086426 95.085747 105473.3125 97.065132 3980.161865 97.101433 6866.84082 99.04425 16898.449219 101.06002 22789.482422 102.628456 2042.813477 105.070068 61266.09375 107.085777 99535.015625 109.064804 5124.579102 109.101463 104901.890625 115.076027 2596.443359 117.069931 6945.322754 119.085754 77169.375 121.064529 3060.625 121.10144 99158.359375 123.08062 14525.104492 123.117172 14695.695312 125.000145 17286.966797 125.096069 2688.951172 127.075623 6155.641602 131.085724 20068.882812 133.10144 87249.648438 135.08046 10075.30957 135.117111 104283.9375 137.097 6160.695801 137.132828 8195.021484 138.498001 2547.885742 139.075867 4777.811035 139.11235 2503.134033 143.085724 10394.492188 145.10144 42377.5 147.080582 5485.740723 147.117172 87204.71875 148.12001 2499.661377 149.096344 16305.693359 149.132904 83546.195312 151.111679 4309.814453 153.091492 15108.375 155.08606 3176.476074 155.107178 4051.200439 157.101486 8337.922852 159.117294 42007.28125 159.636383 2223.280518 161.096893 4182.881348 161.132812 95492.429688 163.111816 18249.150391 163.148438 42276.980469 165.091187 7441.518066 165.128891 2369.226562 167.107224 16129.469727 169.10144 10855.68457 171.116806 10319.808594 173.096954 4438.654297 173.133148 25561.103516 175.11145 10985.553711 175.148453 60925.359375 177.127686 15834.322266 177.163727 13106.920898 179.106934 4340.754395 181.122574 21460.779297 183.117096 10832.805664 184.073761 176194.078125 185.13327 18146.601562 187.112427 5140.336426 187.148804 35011.902344 189.127975 7539.239258 189.164246 38422.214844 189.179764 4623.487793 191.106522 3955.918945 191.143738 3957.587402 191.180054 2948.74292 193.122665 18149.71875 195.138382 47703.480469 196.124969 4190.053711 197.132812 8829.368164 199.148636 17283.160156 201.12738 2908.090332 201.164368 45323.023438 203.143738 13221.111328 203.179764 28292.0 205.123672 4558.426758 205.159439 4963.316895 207.138428 21104.113281 209.13385 4504.915527 209.154037 8923.166992 211.148575 45363.292969 213.164047 7832.678223 215.146759 3812.950439 215.179993 91686.492188 216.184128 3278.624023 217.15918 3382.914551 217.195572 12549.162109 219.176666 2911.59375 221.154175 57926.792969 223.147949 2870.646973 223.169098 6314.222168 225.164337 28246.929688 227.180222 10564.353516 229.16069 18294.052734 229.195663 36513.148438 231.17482 4524.348633 233.154739 6337.473145 235.16925 25688.236328 237.163956 2745.699707 239.180389 9158.132812 241.195816 9740.382812 243.175446 12727.602539 243.211044 38632.421875 247.169708 79123.945312 249.185242 14708.306641 257.190796 8671.580078 257.226776 6872.726074 261.185577 53854.375 262.186066 2343.680176 263.202026 8555.020508 265.19519 4416.904785 275.20108 44162.066406 279.210419 2572.231689 287.200043 7170.597168 289.217407 5591.458984 295.243256 3119.810059 297.220551 6306.997559 297.256989 4700.641113 301.216797 10332.822266 309.259003 6981.05957 310.26059 7578.031738 311.24054 3310.531006 311.272369 10935.09375 315.234406 4379.521973 319.244598 2380.5 321.258392 51981.121094 337.254089 6252.69873 338.256622 8620.28125 339.269043 104033.195312 355.264618 24418.476562 356.267212 12390.662109 357.279755 912743.3125 358.282959 5913.632812 373.277466 2500.182129 375.292908 5043.121094 430.296448 6925.043457 431.299011 6084.081055 447.348938 4243.369141 570.906067 2294.818115 713.551941 10347.838867 731.510132 5294.244629 731.640015 3193.837402 END IONS BEGIN IONS TITLE=CCMSLIB00013579561 PEPMASS=423.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 45.9875; sirius atomic difference: 1C, 2H, 1S; buddy atomic difference: 1C, 2H, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579561 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579561 SCANS=540 55.05479 11553.198242 57.034126 1632.409424 60.457794 1215.929565 65.00592 3468.18457 67.054626 26401.554688 69.066971 1563.105591 69.070312 12319.845703 71.048996 1281.767212 71.21566 1390.515381 79.054359 9039.370117 81.070107 92968.195312 83.049454 3370.911133 83.085686 29334.458984 85.064873 4717.225098 89.059914 2107.093262 91.054268 6067.837891 93.069954 27882.302734 95.049294 1690.210327 95.085602 101685.460938 97.064713 4879.244629 97.101234 9438.003906 99.04406 5862.716309 101.060005 8724.243164 105.070129 9589.044922 107.049072 1992.42041 107.085564 43840.835938 109.064781 2221.197266 109.101265 75758.617188 111.080437 2643.56543 111.116302 2551.579834 114.401306 1579.385498 115.07531 5748.978027 117.069679 2500.460693 119.085777 9395.147461 121.06498 2300.472168 121.101219 74982.804688 123.080322 4534.081055 123.116829 29241.224609 127.075333 3190.852295 129.070312 1678.716675 131.085373 5951.483398 133.101166 21478.886719 135.080551 5498.234863 135.116852 117438.648438 137.096161 5592.693848 137.132706 13013.8125 139.075287 2711.013428 141.069931 1588.853638 141.090851 2516.44458 143.085449 3517.889893 145.101639 8323.756836 147.116882 21140.939453 149.096863 8217.391602 149.132614 112196.867188 151.111801 16904.646484 151.148148 6660.373535 153.091217 11492.038086 157.101425 3761.251221 159.117065 10484.994141 161.132568 17584.705078 163.11203 8817.973633 163.148209 68151.90625 165.09108 2112.30835 165.127747 4395.279297 167.106888 13676.385742 169.122391 5247.366211 171.116776 3323.062256 173.132233 7586.457031 175.111893 3351.955322 175.147934 14036.442383 177.12767 20974.566406 177.163803 36668.824219 177.87381 1561.101685 179.1073 1664.431885 181.122101 27428.951172 185.132889 6426.705078 187.148468 13867.904297 189.127609 3576.281006 189.16394 23562.890625 191.143265 9829.240234 191.179382 11829.880859 193.12233 6898.349121 195.137985 46112.089844 199.148468 3208.114014 201.163651 6559.46875 203.144043 2361.325928 203.179337 24064.974609 205.159164 13626.970703 205.194382 5160.276855 207.138077 4690.135742 209.133575 3068.983154 209.153412 21284.066406 213.162979 8421.69043 215.178696 2191.67334 217.159668 2917.986816 217.195496 19415.505859 219.174118 5821.26709 219.211426 3278.778564 221.153793 8230.663086 223.168945 10324.092773 227.180069 5954.86084 231.174713 2972.987305 231.210098 8761.888672 235.169067 14058.547852 237.184387 3865.984131 241.195023 5169.964355 245.189728 2726.157715 245.225891 10461.78125 249.185059 31103.21875 259.205414 5358.200684 263.200653 23859.019531 267.211731 1957.078247 275.201508 1876.618408 277.21756 8460.896484 289.216461 4839.650391 297.129517 1554.630981 299.272827 1790.032227 303.231781 6689.730957 317.247559 1782.446045 321.823975 1522.54126 323.273132 24149.210938 341.284363 15757.620117 359.294556 130508.609375 360.298706 3183.293457 405.280853 1877.303833 423.290771 77095.742188 447.346161 3303.739014 END IONS BEGIN IONS TITLE=CCMSLIB00013579562 PEPMASS=429.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579562 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579562 SCANS=541 53.502445 1002.697571 55.054806 9764.289062 57.070431 36550.835938 60.904694 1153.486938 67.054573 13406.523438 69.033783 1350.476318 69.070267 44535.941406 69.07373 2426.932617 69.127151 1125.191406 71.049553 2363.274414 71.085907 44510.394531 71.08963 2381.91748 72.088997 1431.796143 79.054543 6657.692383 80.462502 1201.838989 81.070107 45917.839844 82.073578 2615.465088 83.049309 8283.069336 83.085716 37988.035156 83.090233 2388.045166 85.064949 5857.895996 85.101395 30567.386719 87.044228 1699.186279 89.05986 2197.903809 91.054527 5898.265137 93.07 26532.388672 94.203308 1340.438477 95.049263 17033.705078 95.08564 83247.390625 96.052391 2287.398926 96.088806 5523.938965 97.064827 16230.597656 97.101295 36391.207031 99.044151 2142.585938 99.080391 1762.406494 105.070007 18141.863281 107.085663 33617.023438 108.089081 2137.543701 109.064941 7344.136719 109.101227 52649.40625 110.104233 2703.07959 111.080688 11520.173828 111.11692 24518.441406 113.059174 1326.978271 114.607338 1297.033936 115.038841 1760.030151 119.085571 33552.507812 120.088631 2476.720703 121.064713 10963.980469 121.101204 41523.144531 122.104881 2549.117676 123.080719 14975.160156 123.116806 34502.566406 124.066719 1445.191528 124.119911 2391.688721 125.060158 2982.318115 125.096275 3565.970459 125.13237 6498.566406 127.075058 2476.850586 127.112114 1764.479248 129.070068 1769.806152 131.085663 11436.004883 133.101288 34678.191406 135.080551 7364.536133 135.116959 36133.320312 136.11998 1919.124512 137.05957 1710.203857 137.096085 9773.137695 137.132416 15807.84082 139.075745 2994.962891 139.111893 3215.923828 139.148819 1862.496826 143.085632 6171.82959 145.101166 20949.228516 147.080719 2681.879639 147.116714 29682.953125 148.119629 2394.108154 149.096176 11529.629883 149.132767 21432.416016 151.111298 5293.180664 151.148499 9589.808594 153.091553 3141.634033 155.070053 2157.568359 155.107361 2234.077393 157.101517 23549.162109 159.117126 30065.740234 161.096649 10783.727539 161.132675 21310.191406 163.111725 13780.700195 163.148392 15623.682617 165.091202 6869.571289 165.127441 2071.148193 165.164154 2340.738525 167.107147 3005.24292 169.101395 2932.222412 169.946991 1506.802856 171.116608 16023.242188 173.096222 3147.581055 173.132919 15650.121094 174.127319 2141.967529 175.111984 29570.857422 175.148087 14424.210938 176.116348 1781.241211 177.128281 12048.169922 177.164261 10933.166992 178.166168 1611.562622 179.106445 2282.493164 181.123352 1862.179565 183.117264 6183.701172 185.132904 19980.21875 187.112442 2589.837158 187.14801 9317.178711 189.127319 22871.640625 189.1642 8076.503418 191.107239 2844.932129 191.142105 1770.300293 191.179794 5689.848633 193.123077 2460.547852 195.13916 2027.341919 197.132172 6516.880371 199.14798 12605.876953 201.127228 5657.522949 201.164001 16294.991211 203.143127 10549.107422 203.179459 14747.804688 205.123276 2831.064453 205.195587 2360.707031 207.137573 3218.656006 207.2117 2197.619873 211.148453 10801.267578 213.164307 14130.647461 215.143372 8082.532715 215.179504 6933.458008 217.160217 9825.677734 217.195862 10104.285156 219.211975 1991.873047 221.226471 2330.848389 225.163818 5928.181641 227.179855 8357.576172 228.184586 2258.466553 229.158463 11287.980469 229.195343 5998.518555 231.175186 3438.212402 231.211075 6539.125977 233.227249 5237.995117 235.170898 1869.759888 239.179596 7596.030273 241.194305 1877.967651 243.174072 3252.782471 243.210754 3470.388672 245.189758 5289.019043 245.225769 1928.850342 247.241547 2031.369751 253.195496 10363.912109 255.211365 5883.321777 257.18985 9993.446289 259.205688 3132.693115 261.256409 1995.533081 271.204346 12375.111328 273.22168 1842.313721 273.256866 5107.287598 275.272339 5476.619141 281.225891 3392.210938 283.242584 2242.56665 285.219849 1964.883301 295.242279 2655.227783 299.235748 2297.112061 301.254578 2149.644531 301.287445 1941.938477 313.251068 2106.213379 315.232758 10037.414062 315.302002 2005.017456 323.27356 5464.006836 327.230438 2082.998779 339.268555 17466.134766 340.275909 2393.147461 341.284149 6653.755371 347.331329 1955.864746 353.321014 6889.183594 357.314026 5516.161133 367.334534 1703.660767 369.311218 2558.037842 375.325012 2979.004639 376.32724 1612.395508 382.317413 2624.535889 383.32785 11837.913086 383.369934 6825.541992 393.354187 20579.111328 394.345764 2711.049561 411.323486 47336.5 411.363464 81353.03125 412.320648 13294.6875 412.373047 6398.373535 428.31601 7887.196777 428.360016 10139.966797 429.321838 5273.843262 429.37915 72640.859375 430.375458 8908.641602 447.346527 16254.944336 448.351624 3064.418945 END IONS BEGIN IONS TITLE=CCMSLIB00013579563 PEPMASS=466.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] taurolithocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579563 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579563 SCANS=542 55.054676 12231.770508 66.969101 3559.945801 67.05471 32357.794922 69.070251 13102.87207 79.054466 13738.202148 81.065521 6602.352539 81.070152 128480.726562 83.04966 4975.946289 83.085785 54945.523438 85.065025 19804.785156 86.742188 4139.228516 90.433151 3697.722656 91.054207 4690.236816 92.090584 4331.321289 93.07 41759.164062 95.08567 144266.53125 95.854919 4041.037109 97.101166 18859.349609 105.07 24050.529297 107.085732 96089.070312 108.011429 24721.037109 109.064903 7732.368164 109.101334 117407.257812 119.085579 33471.871094 121.101288 139790.28125 123.080284 6043.168457 123.116859 40596.21875 125.096268 9885.239258 126.022072 967659.75 131.085922 19181.902344 133.101364 48816.824219 135.080902 5331.505371 135.116943 180791.953125 137.096466 6600.232422 137.132416 9661.044922 145.101608 34588.628906 147.116852 64418.011719 149.096115 15383.575195 149.132645 183915.46875 151.112137 22908.046875 151.148422 6309.595703 157.1017 8960.185547 158.135788 4230.196777 159.117065 58635.65625 161.095825 4483.309082 161.132675 67021.054688 163.111679 37917.082031 163.148315 96270.132812 165.127426 10654.912109 165.162994 5155.01709 171.116608 11782.152344 173.133011 33569.292969 175.112381 5631.482422 175.148102 47391.195312 177.127609 105395.632812 177.163834 56531.6875 179.143524 7206.150879 185.132706 17093.449219 187.148346 44764.097656 189.163834 77047.765625 191.143158 62572.089844 191.180099 8922.182617 199.147873 19797.146484 201.163589 32796.316406 203.144104 6180.885254 203.179718 64385.070312 205.158234 27258.326172 205.194656 4456.685547 208.064133 126921.929688 213.164078 46695.484375 215.180496 24314.056641 217.159058 17789.576172 217.195755 36877.054688 219.174835 11535.223633 222.079788 35595.671875 227.179413 42271.804688 229.196182 14996.700195 231.175247 23289.361328 231.211243 17875.617188 233.191864 6797.995117 234.080185 12751.52832 236.095993 14178.464844 241.195496 26316.28125 243.213074 8323.751953 245.190308 18592.443359 245.227615 9536.055664 248.095016 11210.716797 250.110886 8543.290039 259.20639 13929.955078 260.094452 7176.55957 262.111115 21566.78125 267.210205 6728.865723 274.110962 9471.042969 276.126801 45580.019531 281.228271 5544.797363 288.126404 21545.767578 290.143036 36191.5625 295.243408 4537.651855 299.274384 14192.035156 302.142426 46506.839844 304.15802 14282.087891 316.158691 24116.429688 318.172333 15181.276367 323.273621 249425.3125 330.172913 25365.298828 341.284302 292803.59375 342.174988 7983.291504 344.189117 18883.078125 356.18985 26760.722656 358.204376 12923.485352 370.204956 30397.529297 372.219971 5006.749512 384.222076 20517.970703 414.352539 4058.370117 466.299194 556813.6875 467.30307 13385.563477 END IONS BEGIN IONS TITLE=CCMSLIB00013579564 PEPMASS=468.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579564 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579564 SCANS=543 70.065781 1606.069824 79.054688 3539.641113 81.07029 12652.526367 81.073944 1218.538818 83.086136 6490.13916 84.045212 3622.129395 84.321922 1319.252441 86.097054 2680.94165 91.054871 4047.356689 93.070244 11341.833984 94.065544 12967.37793 94.846886 1257.929199 95.085709 16141.624023 96.081154 1531.623169 97.065483 2125.371338 97.101913 2788.43457 98.984657 3580.932861 99.907928 1388.972046 105.070518 6889.835938 107.0858 12861.137695 108.044968 4395.342285 109.101585 8099.259277 110.060326 17801.296875 111.081352 2180.794434 114.091988 6597.12207 115.095352 1604.399414 119.085777 9712.722656 120.044868 7867.002441 121.101639 16512.566406 122.061287 1563.226685 123.081085 1962.647339 123.117683 2911.255859 125.096794 1496.618042 128.071167 2639.077881 130.050522 7516.79541 131.086395 3439.405762 133.101746 11224.313477 135.117111 16028.748047 136.040665 3268.333496 145.102036 5928.717773 146.118698 2448.011475 147.076355 7568.294922 147.116943 12157.817383 148.076874 4248.126465 149.097305 2446.786377 149.13298 8724.669922 155.011505 4512.858887 155.086411 2095.747559 157.102386 2610.277344 159.117508 8858.588867 161.13298 9810.71875 163.112717 3721.96167 163.148819 4443.693359 164.071442 1641.50293 171.117599 1825.321899 173.133606 6585.745117 175.112579 1436.512329 175.148834 5988.615723 176.107452 12107.974609 177.128433 9411.853516 177.164474 1830.70166 185.133331 2348.304443 187.149261 6864.825684 188.092667 4981.508789 189.096405 4019.516357 189.127838 2166.544434 189.164474 4396.774902 190.096725 2428.079102 190.123535 1687.969971 191.14476 4233.692871 192.102707 7461.401367 199.149338 5877.65332 201.16539 4622.969727 203.144073 3663.467041 203.179779 2514.336914 211.148834 7021.366211 213.165222 6093.248047 215.180328 6967.349609 225.164429 3537.599365 227.180283 5175.202637 229.160706 4169.842773 229.195679 2519.818604 231.174179 1964.291016 239.179581 2137.723389 241.196854 2168.41748 241.32634 1571.397827 243.175507 4293.30127 245.159668 1654.998901 245.191055 1941.853149 257.191772 1545.042236 260.165405 1823.554443 264.191925 1756.664795 278.191071 1627.813721 297.257629 3131.862061 310.217468 1832.606323 321.258484 11248.464844 323.273651 8884.06543 339.269073 20602.03125 341.283783 8866.701172 432.32724 48963.96875 450.337677 52951.644531 450.39566 2838.228271 467.442841 4002.112305 468.355072 12959.506836 468.447205 4352.383301 END IONS BEGIN IONS TITLE=CCMSLIB00013579565 PEPMASS=494.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 117.0222; sirius atomic difference: 7C, 3H, 1N, 1O; buddy atomic difference: 7C, 3H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579565 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579565 SCANS=544 79.054604 7213.230957 80.049683 1879.497559 81.070168 23324.410156 81.950653 1308.25769 83.085823 9285.422852 85.065201 5932.560059 91.054512 5188.66748 93.070091 14378.954102 95.049355 2030.78125 95.085716 24971.888672 97.064972 2645.23999 97.101616 2982.974609 99.080315 1972.949463 105.070038 7249.540039 107.085739 26116.806641 108.044533 11959.858398 109.101456 18205.048828 110.060905 3898.562012 119.085716 7861.405273 121.101379 19669.712891 123.080772 2149.608887 123.117172 6202.656738 131.085831 3672.163574 133.101196 11350.790039 135.117157 21935.451172 136.039581 48660.996094 136.049484 3232.319092 137.096405 2081.970215 143.085617 3181.676025 145.10144 10073.472656 147.117126 11842.703125 149.096786 2575.220947 149.132767 13176.1875 151.111603 2840.189453 152.034546 3170.208496 154.05011 20866.048828 157.101303 2681.594482 159.117004 8118.60498 161.133392 8138.602051 163.112183 5769.05127 163.148987 7916.84375 165.127136 1825.607788 171.117004 2068.888672 173.133011 6542.020996 175.148682 8430.904297 177.127838 14422.876953 177.164307 2983.943604 185.133041 1966.747681 187.14856 7129.97998 189.164383 4883.081055 191.144165 5702.150391 199.148392 2087.425781 201.164963 2153.842773 203.180115 2750.69458 205.15921 3144.966064 208.061935 2455.833984 213.164398 4803.977539 215.180161 4876.519531 217.19519 3043.893066 218.081955 4712.910645 227.179779 4207.868652 229.195557 3435.732178 231.174606 1902.182373 232.096939 3151.718262 233.188461 1828.571655 236.09227 14169.850586 241.194794 2628.90918 245.190735 3075.338379 250.108002 3973.015869 259.207031 2752.256836 262.109375 2216.736816 276.124176 2163.39502 290.139832 3685.577393 295.652771 1540.714844 299.274445 2972.312256 304.154816 4145.172363 318.172333 3247.09375 323.274414 21076.087891 330.171661 2837.440674 332.186798 3273.585205 341.284149 22760.519531 344.187256 1916.77771 358.200806 1933.230103 386.23175 1689.887939 412.248505 3309.428955 494.326935 122288.796875 END IONS BEGIN IONS TITLE=CCMSLIB00013579566 PEPMASS=447.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579566 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579566 SCANS=545 52.089272 871.472351 55.054996 1615.241211 57.070709 1741.625977 59.176327 918.828003 67.055077 4586.938477 69.03421 2526.78833 69.07029 3035.118652 70.325325 1347.716919 71.086037 2434.631348 75.026855 2383.25293 76.040199 9477.852539 79.054779 1195.958008 81.070007 11083.739258 83.049797 1444.133057 83.086288 1596.497925 84.081566 1195.78418 85.065193 1473.284302 86.097374 1543.65271 91.054741 1955.714478 93.070976 7025.719727 95.08551 14788.542969 96.089569 1610.073486 97.065605 2049.235596 97.101883 2571.143555 99.081337 2306.252441 101.060951 1615.696289 105.07103 5164.550781 107.08577 11147.297852 107.775459 987.392151 109.066238 1553.936035 109.101418 11491.585938 111.0812 2536.539551 111.117409 1350.687378 114.605705 994.332642 117.070953 1009.714111 119.086998 7638.882324 119.964165 955.898987 120.089668 1396.296997 121.06591 1137.744263 121.102814 7570.693359 123.081825 4884.583008 123.118225 2023.974121 124.204231 1234.807739 125.097351 1766.707642 126.023026 1926.331665 131.086807 4052.30957 133.056061 1971.023926 133.065048 12831.664062 133.10318 7700.400391 134.069351 1060.893555 135.082596 1534.912476 135.118683 4607.013672 137.097687 1409.991333 139.076752 1236.151855 139.113632 2081.900879 141.092834 1139.810669 143.086655 3303.107178 145.101318 10644.921875 147.081741 1496.737061 147.116913 8508.451172 148.121826 1563.457031 149.097809 2430.155273 149.134155 2391.776855 151.077286 2497.096924 151.11377 5204.921387 151.444046 1157.134521 152.045715 4175.638672 152.056747 65454.316406 153.041138 11491.541016 157.103241 6294.049316 158.083008 2080.238037 159.119217 9143.629883 161.134064 4243.739746 165.092712 2479.114502 169.102783 1322.186646 169.124985 1146.881348 171.118301 2688.101318 173.134003 2379.401611 175.150162 2570.233154 177.129227 1295.546143 183.118454 2271.141357 185.134811 4270.712402 187.151489 4919.630371 196.500458 1365.554199 197.134659 2338.15918 199.15033 2084.405273 201.166245 2151.366455 203.145889 1804.432495 209.1353 2631.432373 211.151489 4941.274414 213.167404 6710.583496 214.170166 1318.227417 215.146576 1175.700928 215.182251 1615.276367 223.150192 1668.42041 225.166656 4246.13623 227.182236 4673.297852 229.162003 2702.285889 231.176651 2089.053955 237.166107 2051.461914 241.16214 2215.578125 241.19783 1879.114258 243.177582 2388.016602 245.194214 1221.69458 251.18251 4995.458496 253.196106 8732.754883 255.175858 1303.546631 255.214279 2711.849609 267.215607 1866.581177 267.246399 1118.857788 269.19455 5182.932617 271.210571 7560.884277 285.187958 1319.550415 285.225311 1563.72229 287.205261 2111.170898 310.493439 1332.40625 319.243774 8988.535156 320.250977 2019.801636 335.237518 1190.186035 337.251953 22274.349609 338.263275 4858.055176 355.263062 16588.474609 356.272034 1985.52771 393.283447 1861.084229 395.294891 13522.858398 396.303253 1345.043823 411.202972 2252.265625 411.294708 2236.262451 412.285492 16896.378906 413.305176 27528.080078 414.312653 2371.263184 429.217957 1880.884155 429.307617 6351.48584 430.294128 30041.023438 431.250977 5329.367188 431.309448 6258.704102 447.226044 1757.42981 447.301086 1897.945557 447.360229 1680.475342 448.162781 1472.58728 448.227386 4715.047363 448.301147 21831.363281 448.35379 1272.409424 449.260651 12221.373047 END IONS BEGIN IONS TITLE=CCMSLIB00013579567 PEPMASS=512.337 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 135.0328; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579567 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579567 SCANS=546 79.05439 117032.257812 80.180748 15356.769531 81.065529 25417.615234 81.070061 409655.3125 81.074883 20502.984375 83.085587 112492.742188 85.064964 45290.488281 91.054276 56442.1875 93.069977 261152.765625 95.085564 494565.5 97.065102 17457.716797 97.101135 48177.941406 105.06974 131415.78125 107.085533 396774.40625 108.044533 56402.761719 109.064941 18723.568359 109.101181 311775.375 111.080452 32156.851562 119.085548 146899.3125 121.101089 409176.59375 123.08065 27699.623047 123.116913 96465.609375 131.08577 96547.539062 133.101044 241164.65625 135.11676 475089.46875 136.039307 349454.875 137.096451 24414.720703 137.132523 24716.523438 143.085907 15949.550781 145.101089 139942.453125 147.116684 234055.09375 149.096054 50100.03125 149.132568 295219.15625 150.889954 16865.041016 151.111572 64597.726562 152.034164 95677.210938 154.049881 289497.5 157.101669 46198.472656 159.11705 196450.796875 161.132507 186943.09375 163.111679 125944.3125 163.148026 201788.3125 165.127625 22931.376953 171.116776 39880.566406 173.132553 88391.382812 173.526901 18259.070312 175.147873 89716.109375 177.127197 278799.84375 177.163422 109396.492188 179.143799 21868.994141 185.132324 49848.058594 187.14769 109385.492188 189.127808 24145.005859 189.163605 140277.015625 190.049545 24965.380859 191.142853 105670.78125 192.065857 37379.144531 199.148163 71100.984375 201.162537 84993.242188 203.142624 19238.761719 203.17981 67760.492188 205.158844 64796.273438 208.059341 38743.777344 213.163879 136910.640625 215.178696 73074.65625 217.159195 21276.957031 217.194946 59937.492188 218.081284 199201.6875 219.175507 21659.027344 227.179321 109579.257812 229.194687 30288.167969 231.175201 54563.121094 231.210312 29410.896484 232.096649 69594.367188 236.091812 294327.125 236.754242 17204.332031 241.19487 64730.042969 243.210526 25340.947266 245.190247 48909.898438 245.228134 18043.009766 246.111938 26724.271484 250.106506 106207.921875 259.204529 36582.371094 262.106567 44118.460938 264.123047 52412.191406 267.210999 19213.78125 271.20462 18152.736328 276.123779 22857.580078 278.140106 27952.185547 281.226135 31733.876953 290.139587 43715.210938 297.257904 44662.621094 299.273621 24462.607422 304.154938 80758.609375 316.153839 34752.210938 318.168457 76631.53125 323.273254 577739.8125 330.169098 75662.5 332.185211 43651.871094 341.283997 653450.5625 344.184509 34890.046875 346.199829 38130.949219 358.19931 39954.007812 372.218994 40929.675781 384.217346 30007.650391 386.232544 34499.582031 398.233612 32481.689453 412.250336 29287.716797 476.313049 24446.537109 494.326447 1596927.875 512.336182 135235.390625 END IONS BEGIN IONS TITLE=CCMSLIB00013579568 PEPMASS=512.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 135.0328; sirius atomic difference: 7C, 5H, 1N, 2O; buddy atomic difference: 7C, 5H, 1N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579568 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579568 SCANS=547 79.054428 7964.570801 79.510742 1973.719116 80.049408 1965.842285 81.070068 25245.404297 83.085785 6365.913086 85.064812 6057.769043 91.054153 5593.28418 93.069923 16514.193359 95.085587 30158.890625 97.101181 3235.730713 103.187881 1919.755249 105.069847 10076.275391 107.085617 29434.416016 108.044586 14617.25 109.101227 21809.695312 110.059723 2933.812744 119.085609 12252.750977 121.101265 30200.039062 123.116676 3802.695801 133.101318 13536.439453 135.116791 29977.916016 136.039352 46392.429688 145.101349 9533.742188 147.116745 16247.306641 149.096619 4257.520508 149.13266 16481.386719 151.111832 2966.708984 152.034363 4699.533691 154.049988 21177.205078 159.117142 15350.527344 160.334595 1913.009521 161.132553 12614.882812 163.111847 7004.875977 163.148193 10486.211914 165.126923 2469.759766 173.13269 8106.014648 174.349594 1871.601685 175.147629 6665.359375 177.127258 19120.070312 177.163589 4376.106445 185.131577 2916.227051 187.148285 7136.655273 189.162994 6565.234863 191.142502 6326.086914 199.148087 3256.289551 201.163742 5507.423828 203.143356 2839.274658 203.179169 3231.702881 205.160187 2577.746094 213.1642 9093.504883 215.179367 4532.330078 217.158798 3082.626465 217.194916 2931.846924 218.062866 2123.361572 218.081299 11236.56543 227.17981 5423.371094 229.02536 2177.910156 229.194183 1934.994019 231.174484 5259.522949 232.097336 3643.922363 236.091873 16769.585938 241.193878 4235.843262 243.211105 1923.383789 245.18988 3613.853027 250.10817 4453.820801 262.107361 2600.549316 278.138702 2591.040283 290.136963 2503.859863 297.259369 2489.050781 304.15332 3892.096191 316.154541 2268.508545 318.168762 4246.119141 323.27301 25580.087891 330.169617 4446.441406 332.186554 3137.210693 341.284302 33770.695312 344.185699 3487.740967 346.201294 2907.484863 358.205383 2688.756348 372.217194 3773.241943 398.23407 2172.377197 417.669861 2083.489014 494.32605 53228.042969 512.33667 99835.007812 END IONS BEGIN IONS TITLE=CCMSLIB00013579569 PEPMASS=512.374 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 7b-OH] Candidate Monohydroxylated bile acid (delta mass 135.0688; sirius atomic difference: 3C, 9H, 3N, 3O; buddy atomic difference: 8C, 9H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579569 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579569 SCANS=548 71.086113 1737.854736 79.054642 5580.067383 79.24881 1585.78125 81.033707 3484.759521 81.070145 36806.035156 81.0746 2300.655273 82.073494 1740.663696 83.085846 13219.962891 84.080963 3184.304443 85.064873 2542.237549 86.096802 3405.602539 87.044647 1702.174438 89.059853 5419.081543 91.05455 2120.974609 93.070114 12368.732422 95.085686 38118.449219 96.089012 2348.002686 97.101631 8355.918945 98.975403 24479.556641 98.982422 1594.684082 98.98465 1766.233887 101.060242 3519.717529 105.069984 3670.053711 107.085724 11611.744141 108.005852 1748.22876 108.044525 1830.833008 108.155647 1448.099609 109.101494 19118.164062 111.08036 1545.134033 111.117165 2414.746826 114.091492 11379.178711 116.986122 18562.521484 119.085373 2734.482422 121.101471 14192.245117 123.116997 6244.57959 126.05542 2341.520752 131.086014 1960.67041 133.086594 2339.371094 133.101379 5014.386719 134.996445 10265.166016 135.117157 13276.045898 136.03978 13108.457031 140.001419 2259.186035 143.070694 1880.580078 144.064804 1900.387939 145.101562 4210.501465 147.116989 7586.602051 149.132904 8651.414062 149.704819 1726.741943 150.077499 9740.319336 151.147934 1576.835327 153.007309 1706.974487 154.050415 10877.327148 155.01149 2052.700195 158.99704 6313.822754 159.11705 4160.061035 160.096954 2182.883057 161.13269 7510.59668 163.107452 6582.106934 163.148315 5519.52002 167.07016 2507.67334 170.154282 5739.17334 172.112274 8260.412109 173.133362 3582.619629 174.614975 1997.213257 175.148773 3244.452393 177.007233 7249.978516 177.127747 9565.029297 177.164017 3517.786133 184.110931 4153.460938 184.747986 1527.488892 187.149399 2794.128662 189.162842 3803.939209 191.143433 2343.830811 201.164215 2574.70874 213.1642 4432.237305 214.122238 4981.358398 218.081787 2972.44458 231.174759 2173.828613 232.081039 2820.949463 236.09137 7663.578125 241.198288 1894.766235 250.109085 2188.241455 256.262817 2651.280762 259.165405 5787.846191 260.168579 2670.431885 264.124481 1956.869385 279.21405 2976.254883 283.264465 3959.441406 288.221924 17512.042969 288.723602 7289.34375 289.184692 4401.734375 299.273346 1639.917236 301.170074 2005.891724 304.156097 1824.606567 307.194336 10232.5625 308.735107 5767.107422 309.174347 2329.57666 318.231964 14882.947266 318.733429 5680.220703 323.27356 15743.737305 325.206238 2231.804443 338.743988 3327.596436 341.283447 14513.272461 344.184448 2102.149902 348.243134 20237.259766 348.744141 5703.689453 367.216125 30168.304688 368.220184 2627.180664 427.236298 15053.866211 430.231384 1687.212646 494.326569 54304.585938 512.342651 34019.6875 512.481079 9170.899414 541.707458 1770.466675 862.981934 1801.307251 END IONS BEGIN IONS TITLE=CCMSLIB00013579570 PEPMASS=447.271 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 37.9762; buddy atomic difference: 5C, -6H, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579570 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579570 SCANS=549 53.039288 3373.499756 55.018661 3432.362793 55.054947 44298.714844 56.050148 2358.537598 57.070572 14104.458008 58.065884 2985.856201 59.04998 3103.52002 60.045002 2730.955078 62.060699 4079.864258 67.054825 45007.980469 69.034134 2959.093018 69.070473 54613.046875 70.065651 31020.236328 70.257278 1673.325806 70.656273 7843.487305 70.659752 2004.567505 71.04969 3583.652588 71.086166 2424.144043 72.081314 17158.419922 76.039803 99358.21875 79.054718 40757.335938 81.033966 2588.022949 81.070328 94399.867188 82.073654 3606.917969 82.870995 1559.622681 83.049637 7697.802246 83.085907 22685.039062 84.04493 10554.749023 84.081146 26057.835938 85.02887 8858.366211 85.065208 19263.457031 85.084061 1975.981934 85.1017 3822.133545 86.09684 18400.791016 91.054497 36431.769531 91.059608 1845.680542 92.057655 1734.772827 93.070213 55858.894531 95.049477 6915.123535 95.085846 83668.414062 95.092056 3691.422852 96.081116 2252.55957 96.0895 2169.302734 97.065193 11343.629883 97.10141 14006.672852 98.06044 3198.333252 99.080643 2448.2229 102.055641 1933.751953 104.107307 6882.720215 105.070114 73340.140625 106.073242 3596.825195 107.049751 2182.714844 107.078522 3292.05127 107.085785 74150.070312 108.089218 3023.352295 109.064857 8855.871094 109.101357 48493.617188 110.071503 6615.916992 110.096664 15069.181641 110.103989 3008.306396 111.080582 9103.694336 111.117081 2669.049072 112.07592 4079.844727 112.112427 2396.513428 114.055275 3842.393066 117.069984 18555.728516 119.085655 62019.054688 119.09359 3625.80957 120.0811 4256.481934 120.089134 2444.652344 121.064957 2854.008545 121.10125 38207.304688 122.096275 2119.246582 123.080505 13744.78125 123.116859 23127.835938 125.059677 1975.573608 125.096619 3147.748779 126.022217 7278.4375 127.075943 1744.936768 129.069931 11906.472656 129.091217 2250.336426 129.101852 2882.48584 131.085434 41519.945312 132.089676 3064.153809 132.102386 2499.719727 133.101196 47869.53125 134.096039 2814.447266 134.104965 2902.639893 135.08078 7982.308594 135.117142 19063.404297 136.085968 2655.565186 136.111633 2775.61377 137.059418 2384.194824 137.095673 2635.040771 137.132782 2274.947998 140.071152 2753.504639 140.143387 2926.804932 141.070099 4216.548828 142.077652 3645.385986 143.085678 41021.949219 145.064209 1855.87439 145.100937 58500.699219 146.104736 4065.061523 147.080429 3765.787109 147.116776 40188.289062 149.074951 1860.607178 149.096039 10572.03125 149.132202 8826.172852 151.111954 2729.684326 152.055023 2389.830078 152.107513 2614.81665 155.085449 17431.736328 156.065704 2542.816895 156.09346 1898.717529 157.088425 2486.061035 157.100952 52965.828125 158.080856 25272.427734 158.104874 4125.189453 159.11673 55609.425781 160.120926 3461.918457 161.095596 2573.812988 161.131821 24996.119141 163.111053 7962.014648 163.148468 3132.116943 167.085495 3431.488037 169.101059 28869.152344 170.107925 2572.283936 171.116806 40599.0 171.942841 2242.939697 172.121658 2599.464844 173.080872 3963.509033 173.095688 3607.044922 173.132477 26779.355469 175.111771 6947.028809 175.148331 15534.568359 177.127441 3225.203369 179.086426 3675.520996 181.101044 9462.699219 182.107956 2416.138916 183.116745 33741.65625 184.073654 10145.488281 184.121262 3402.607422 185.09639 7137.32666 185.13237 39208.941406 186.136795 2086.018066 187.112427 7808.206055 187.148102 34476.070312 189.127502 3568.442871 189.164017 4353.82666 191.145325 2104.637207 194.109222 2830.736816 195.116592 9507.344727 196.124329 2393.779541 197.132446 17467.341797 198.112411 4153.982422 198.13739 1867.495239 199.14798 45402.234375 200.151993 4107.396484 201.127502 4398.743652 201.164032 12063.173828 203.143906 4069.960449 205.159424 1957.119385 209.132263 59997.175781 210.112015 2159.384033 210.137283 4043.44751 211.147919 35631.59375 212.127686 1838.457031 212.152679 2045.685059 213.163437 54196.730469 214.167648 7271.12793 215.143112 2748.894287 215.178802 13637.831055 217.086746 2732.174316 217.158997 2797.499512 221.133224 2844.375 222.220657 13115.529297 223.147766 14105.792969 223.224335 2222.768311 224.150818 2601.244141 225.163513 20811.609375 227.143021 32974.15625 227.178787 24088.90625 228.146378 3307.05957 229.159286 8328.504883 229.194824 2072.762451 231.173676 2943.384766 235.147629 3640.969238 237.163742 9720.732422 239.179276 11950.53418 240.229385 2710.826172 241.15889 8657.585938 241.193954 14873.19043 243.087738 4280.147949 243.174103 8467.59375 249.163086 6174.830566 251.180084 7184.9375 253.194687 14543.308594 254.198898 3322.025146 255.1754 2283.502441 255.210556 2327.166748 257.189575 2638.093506 262.215973 26554.755859 263.178589 3970.981445 263.220642 2465.819336 265.194214 2419.992432 267.172577 2189.274414 268.180206 2090.26001 271.204987 8032.263184 275.176849 1953.394287 277.195068 3890.174316 279.211243 2680.917725 281.191132 3574.507812 281.224487 2345.148926 293.226868 7848.455078 295.207855 2159.61377 295.24176 10004.980469 304.19278 2097.173584 306.328064 1758.805664 319.241211 57514.726562 320.245728 9633.612305 335.23584 3371.287598 336.243011 2222.651123 337.251892 109487.8125 338.255188 21095.804688 353.247559 4077.464355 355.262482 6612.917969 367.298737 2097.326416 370.237915 2604.646729 371.255188 2609.85791 378.154968 2762.743408 395.291351 2546.119873 411.285706 3662.718262 412.284027 220139.140625 413.287933 40360.183594 428.289459 3642.189209 428.391754 23660.513672 429.302124 24087.644531 429.391937 6058.173828 430.29541 64220.332031 431.302734 14170.120117 445.251709 2801.958496 445.387634 65598.242188 446.266815 34567.328125 446.39978 463711.75 447.273315 300558.09375 447.402496 142681.578125 448.275024 73260.9375 448.415375 58914.832031 449.269531 7964.551758 449.326202 3614.410889 449.418396 7387.592773 END IONS BEGIN IONS TITLE=CCMSLIB00013579571 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579571 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579571 SCANS=550 51.189278 1184.348633 54.097401 943.420227 55.054688 1680.252197 57.070377 1554.86084 60.157574 1077.211304 67.054794 4171.999512 69.070175 1888.508179 70.065422 2001.343506 71.049324 1378.978027 76.039368 7334.391602 79.054001 1641.483887 81.070084 6991.085449 83.203362 1209.119019 84.080757 1713.467896 85.028374 1302.735474 85.064735 5681.033203 87.043983 3140.368164 89.059624 12485.703125 91.054245 3168.468506 93.069939 8266.455078 95.085419 7947.97168 97.06485 2853.71875 97.101784 1471.874146 99.080345 1971.224121 105.069458 3072.53833 107.085251 7787.394043 109.101318 5071.708008 115.075333 1721.685059 117.069588 1465.419312 119.085472 6458.487305 121.065018 1514.574951 121.100929 7133.184082 126.022408 1356.269165 126.054649 2248.612549 129.069397 1372.047485 131.0858 10110.976562 133.085648 8315.763672 133.100861 7045.518066 135.116714 3041.307617 137.096268 1997.815674 138.05423 1824.831909 145.101685 9728.745117 147.117004 7190.092773 149.023712 12167.646484 149.095657 2332.905029 149.133041 1553.897827 157.101028 2680.762695 158.012833 1317.65686 158.081345 6986.386719 159.116898 7496.485352 161.132416 5584.023926 169.102081 1623.78125 171.116013 1839.65564 173.096313 2171.11792 173.132355 2413.025635 175.111481 2045.05188 177.112167 2472.351318 185.132751 1586.380615 189.126572 1358.186401 191.10701 4818.672852 193.049637 35600.058594 194.052582 2644.504395 197.132919 1857.230835 199.148544 3038.579346 201.162842 1509.140991 203.143387 1353.909424 209.132721 6937.703125 213.163162 5584.929199 227.142532 6384.397949 227.179947 2351.845703 231.172287 1738.32312 237.053452 2638.188965 237.075882 62178.902344 238.078918 3034.478271 251.825272 1559.550293 313.072113 1701.466675 319.241425 9102.042969 337.251007 15142.618164 341.066437 2520.250977 359.08139 2379.192871 365.11087 1616.233887 369.243713 2610.14917 377.095184 21183.378906 378.098419 20573.220703 379.09317 6812.892578 383.120331 29303.433594 384.123474 1995.848999 385.091888 17608.128906 386.094055 2447.809814 396.106598 3031.803711 400.109009 2037.549194 401.130585 46704.484375 402.13382 7417.793457 405.262207 5256.738281 406.270447 2266.878418 412.28479 19774.957031 429.116913 19358.583984 429.30069 2165.389893 430.124512 2376.3396 446.289795 10774.719727 447.271729 43306.191406 448.268616 6822.639648 END IONS BEGIN IONS TITLE=CCMSLIB00013579572 PEPMASS=447.311 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 38.0155; sirius atomic difference: 7H, -2O, 1P, 1S; buddy atomic difference: 3C, 2H) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579572 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579572 SCANS=551 51.653904 1028.263184 55.054783 6610.710449 57.033955 6120.233398 67.054482 12259.041992 67.057564 1208.933472 69.070122 6660.991211 71.049324 6288.898438 73.02858 2992.675781 75.04438 1317.87439 79.054459 11907.423828 81.07 31551.449219 83.049232 6475.652344 83.085457 7809.480469 84.080513 1448.544556 85.028488 11848.946289 85.064827 17848.84375 86.096359 2229.096924 87.043747 2374.177246 88.283363 1386.717407 89.059662 10249.293945 90.520149 1436.888062 91.054329 12836.354492 93.069817 23977.324219 95.049072 5956.362305 95.085464 32627.203125 97.064766 7508.047363 97.101006 2926.596924 99.044075 1514.313232 99.080391 2038.486206 101.059723 20483.460938 103.03904 1712.674072 105.069778 27757.490234 107.048607 1253.751099 107.08548 33458.265625 109.064667 6808.599121 109.101059 16368.866211 109.277618 1308.672363 111.08033 6029.450195 115.075218 1561.524048 117.069901 6463.609375 119.085442 29828.375 121.06498 3046.425537 121.101036 24009.734375 122.103737 1636.546753 123.080322 10075.635742 123.116493 8220.647461 124.111702 1645.639771 125.09597 7119.083984 127.074928 5583.406738 129.054352 7580.615723 129.069229 5273.391113 131.085526 46855.265625 133.064789 31474.785156 133.085831 8421.768555 133.101196 32819.65625 135.080383 6593.883789 135.116684 16075.726562 137.095856 8058.796387 143.085587 14197.938477 145.101135 28907.570312 147.080139 2072.967773 147.116821 20055.464844 149.096054 41828.574219 149.132339 9139.350586 151.111252 2664.391113 155.085541 5529.123047 157.08786 2028.610962 157.100861 17169.759766 159.11702 22794.458984 160.12146 1790.972412 161.096436 1620.62207 161.132202 11473.011719 163.111786 6443.204102 163.147842 6257.958984 165.091232 1613.010986 167.08548 1733.732422 169.100845 9235.313477 171.117035 14586.597656 171.137741 1812.109375 173.081558 2061.412598 173.095917 7187.541992 173.132462 20047.748047 175.111984 6966.152344 175.147736 8003.327637 177.127563 5874.677246 183.116791 13898.574219 185.095093 1388.782104 185.132034 15115.263672 187.147903 11063.984375 189.127289 8905.826172 189.163452 3192.917969 191.10611 11016.479492 191.143158 9492.69043 195.117081 6541.246582 197.132233 6970.961426 199.14798 21714.25 201.163101 8157.601074 202.216293 21727.683594 203.142715 3205.699463 203.180008 2873.816162 209.116196 11028.180664 209.132553 34500.84375 211.148148 31155.541016 212.15152 1835.076782 213.127838 1452.876953 213.163345 27867.445312 214.167053 2876.4375 215.143082 1873.259521 215.180038 10067.041016 221.133057 2033.775513 223.148056 10436.792969 225.163452 20368.650391 227.143723 23282.667969 227.178802 17720.425781 229.158615 13851.149414 231.174622 6380.609375 235.147644 1539.329346 237.164276 10281.9375 239.178574 5757.875488 241.158218 7171.893066 241.195312 3255.792236 243.174393 8042.830078 249.164108 3288.473633 249.185883 3381.400635 253.195145 7628.962891 254.202454 1586.874756 255.174271 8805.319336 255.20871 2209.85376 261.146942 1933.771729 263.179108 6114.080078 265.196136 2193.362061 267.210083 1742.069824 269.138306 5600.213867 277.193817 2478.628906 293.225494 6155.004883 295.20517 8483.525391 295.241425 8938.602539 309.257233 6938.234863 319.241791 63275.351562 320.245697 5455.634277 321.206055 6939.173828 335.222107 3425.039551 337.252167 98092.289062 338.254608 8239.738281 353.249237 1955.268311 355.262512 8100.649902 371.170197 1997.712402 401.124023 2675.052734 411.289429 8679.714844 429.299896 138989.140625 430.302216 14724.540039 446.238678 2040.030518 446.310486 7034.112305 447.246948 6497.665039 447.306885 20516.615234 447.761078 1886.684814 END IONS BEGIN IONS TITLE=CCMSLIB00013579573 PEPMASS=447.31 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579573 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579573 SCANS=552 53.492542 1201.31311 54.447674 1104.131714 55.054729 10507.079102 56.830173 1114.902344 57.03376 1617.677124 57.070385 3332.941895 58.065624 3041.362549 59.049759 1899.092773 67.054588 11053.730469 69.033852 3526.415527 69.070229 17276.923828 70.065445 10086.229492 71.049477 7199.692383 76.039513 17636.125 79.054306 9894.898438 80.615868 1316.159668 81.070038 38245.820312 82.073471 2035.950439 83.049423 5398.862793 83.085571 3085.366943 84.080879 2600.044189 85.028465 2434.201904 85.064903 18167.283203 86.096672 3246.617432 87.044075 2195.108643 89.059883 16194.610352 91.054169 7395.609375 93.070091 21265.779297 95.049126 2831.798584 95.085625 32265.597656 96.088959 2544.431641 97.064796 10612.371094 97.101227 6778.849121 99.044235 2835.556396 99.080452 12929.204102 100.083405 1493.824585 101.059746 3146.466064 105.070145 16515.337891 106.316498 1467.506348 107.049301 1673.436279 107.085716 28008.529297 109.064987 7314.583984 109.101303 34990.921875 110.104637 1286.812012 111.080437 3448.378418 111.116882 1754.535522 113.059692 1726.995972 113.096306 7653.185059 115.075279 1877.635498 116.070549 15729.514648 117.06987 5785.047363 119.085678 26017.818359 120.081062 2374.846924 121.064766 6717.654785 121.101189 18065.197266 122.710312 1274.995728 123.080421 7253.291992 123.11673 10789.450195 124.07592 2271.082764 125.05941 5006.909668 125.096199 12700.199219 127.111816 5421.671387 129.069962 3192.148438 131.085602 24697.931641 133.064621 2688.174805 133.086182 7546.887207 133.101105 21069.923828 135.08046 9079.248047 135.116806 12259.402344 137.059891 3517.544434 137.096207 5702.038574 137.132248 3399.240479 139.111771 2648.548096 141.091522 2086.282227 143.085724 8152.212891 144.066116 1590.925415 145.101379 24522.689453 145.623657 1496.411865 147.080475 12108.172852 147.117111 14870.053711 148.074997 1754.605957 149.02327 10360.392578 149.096252 9325.206055 149.132568 6595.617188 151.075409 6926.859375 151.11174 3127.311035 155.085739 7383.327637 156.064117 1348.783081 157.101013 17032.011719 158.081223 9537.837891 159.080582 3294.319336 159.116959 17354.394531 161.096268 15163.451172 161.132736 11368.986328 162.112656 3239.933838 163.075439 2758.759766 163.111557 3266.339355 163.14856 2316.692139 165.091003 10171.142578 165.128128 5945.577148 166.085526 1571.977173 167.106689 1917.21875 169.100906 8498.182617 171.079987 6024.751465 171.116806 12027.602539 173.096329 26583.808594 173.132935 7731.037109 175.111511 10451.003906 175.148224 9455.998047 177.091095 10573.369141 177.112213 2454.504395 177.126495 2307.071289 179.067856 1660.591553 179.106491 5925.481934 181.101776 2839.732422 183.116837 9244.577148 185.095886 2900.387939 185.132782 8662.446289 187.112106 3479.932373 187.148392 3152.034912 189.127304 7488.234375 189.164047 1529.618408 191.106705 23248.384766 192.101883 1647.762573 193.0495 38918.222656 193.064301 1628.142822 193.100037 2471.818848 193.121841 1528.748901 195.116257 12094.662109 197.133087 9944.931641 198.137421 2014.791626 199.111908 6653.124512 199.148849 10817.495117 201.127502 7685.5625 201.163818 6830.703613 203.10675 1977.15271 203.143738 2011.900269 205.122894 6005.54541 207.117279 2421.965332 209.133026 23088.451172 211.11116 2593.740967 211.148178 10374.102539 213.126587 5910.025391 213.163849 11507.629883 215.143387 5349.225098 215.179214 1875.836182 217.122498 1993.762329 221.132965 3384.586182 223.148819 6034.256348 225.128006 6066.212891 225.164047 5957.200684 227.106552 1769.026001 227.144653 10933.78418 227.179993 4959.5625 228.14769 1908.655884 229.12233 1593.898193 229.158127 5046.032715 231.138565 2092.902832 231.174286 2024.325195 235.132599 2042.114258 236.135986 2078.186279 237.075897 64650.75 237.163757 5285.383789 238.079315 5399.799805 239.143692 1766.561768 239.177933 2766.552246 241.158783 1972.970459 241.195389 2873.078613 243.139175 1631.157959 243.174774 4961.485352 245.154236 5221.785156 249.164062 3054.308105 251.179749 3207.249512 253.158936 8178.428711 255.174561 6271.356934 258.112915 1658.75293 259.115387 1820.247314 263.180573 2590.964844 265.158142 6580.925293 267.173615 11036.482422 269.190735 2332.126709 271.169464 11329.172852 277.195618 3228.033936 279.1745 2148.71582 283.169952 5325.991699 285.183746 10282.853516 287.202362 2019.954346 293.22464 2207.438965 295.205902 1986.064087 297.184448 2262.882324 299.162933 1988.796631 305.18399 2931.081543 311.200195 2738.404053 313.217651 3091.925293 319.206879 3166.135986 319.241974 14987.633789 321.220825 1986.898071 335.236298 2708.929688 337.21637 3499.143555 337.25235 23534.582031 341.066315 3087.941406 349.216003 2370.692139 353.248352 2754.725586 355.225586 6547.70459 367.228455 2643.397705 371.171509 1716.459106 375.27005 10058.744141 377.096375 1965.498901 378.099426 2607.172607 383.120697 15843.626953 384.128021 1622.213623 385.092194 23082.705078 386.095734 2499.277832 393.23761 2432.089844 393.281219 22285.035156 401.12973 18595.726562 411.240692 1871.307861 411.293152 26982.914062 412.286835 30145.253906 429.1185 18253.992188 429.307281 15360.228516 430.121796 2438.909668 430.299377 6097.57666 441.199066 1485.755249 446.257568 9359.749023 446.307831 2310.109863 447.214508 6873.800781 447.271698 57567.554688 447.346405 5471.065918 459.207733 1917.536743 END IONS BEGIN IONS TITLE=CCMSLIB00013579574 PEPMASS=447.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579574 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579574 SCANS=553 55.018391 1690.139771 55.054726 11638.603516 57.034023 2266.45752 57.588383 1039.060547 59.049644 22156.21875 65.833191 1074.093872 67.054611 10024.678711 69.033867 7627.829102 69.070221 6711.183105 71.04937 14753.666992 71.085663 1497.72998 73.029091 1021.123291 73.065285 1642.839233 76.039673 8827.547852 79.054512 9509.298828 81.033653 7690.594238 81.070068 20448.703125 83.0494 17069.796875 83.085876 12253.599609 85.028481 2241.211914 85.064949 14245.015625 89.059662 5167.322754 91.054092 2607.730469 93.069954 17164.755859 95.049347 10292.839844 95.085526 20511.742188 97.064964 9812.448242 97.101334 21755.105469 98.104256 1314.036499 99.044113 35912.179688 99.080414 7477.813477 100.04718 1292.799927 101.059486 5729.102051 104.143204 1042.759399 105.033615 2496.921143 105.070107 8796.400391 107.049194 2430.435059 107.085648 23575.492188 107.99836 1063.77478 108.088928 1382.180298 109.06498 11638.12793 109.101318 15047.303711 110.068565 1097.62146 110.104774 1063.252563 111.0438 2340.17749 111.080353 10076.063477 113.059906 2543.246826 115.075615 1120.032349 117.069244 2056.831543 119.085617 16196.994141 121.064819 6291.992188 121.101135 12803.915039 123.042984 4011.493652 123.080566 28081.568359 123.116768 2050.135498 124.048027 1593.404053 125.059593 4922.598145 125.096199 45114.105469 126.099228 2835.393799 127.075554 8451.345703 127.111694 7864.973145 129.05423 1385.756348 131.085587 7099.062012 133.064377 2722.143066 133.101273 13177.22168 135.080597 14737.655273 135.116821 5225.328613 137.05954 2655.932617 137.096436 12747.523438 138.055649 1383.837769 139.075562 4277.338379 139.111496 8321.813477 141.090851 7501.833984 143.069611 1760.636108 143.106949 10645.566406 145.101364 10039.162109 147.080353 2785.748535 147.116882 8055.196289 149.059952 2733.042725 149.096207 11322.853516 149.132492 2089.855957 151.075241 17354.847656 151.111557 5526.252441 153.090973 7628.508789 155.106277 6871.925293 157.086365 1980.968994 157.101456 2209.789062 158.0811 5790.818359 159.116714 5202.405762 161.096191 6498.793945 161.132721 4960.772949 163.075302 2585.793945 163.111908 6432.714355 165.091049 7337.22168 165.127243 2604.568848 167.10672 9755.380859 168.751038 1181.652466 169.08609 6834.120605 169.122314 2129.592773 171.101471 5443.851074 171.117508 5319.88623 173.096039 6081.808594 173.118103 1397.78186 173.132629 6113.673828 175.096664 5312.71875 175.111252 3953.848877 175.147919 2107.60498 177.092178 1525.366211 177.12738 1603.168457 179.106522 5732.254883 181.085724 1888.851929 181.122452 1908.814087 183.101837 10966.432617 183.116196 1615.577637 185.081619 1489.506836 185.117065 2100.305176 185.132385 2471.129395 187.095642 1354.066895 187.111511 1439.92334 187.14827 2558.400146 189.093216 2627.335693 189.112076 21862.998047 189.126816 3422.476318 191.106155 8961.145508 191.143051 2537.611084 193.12262 4681.023926 193.158981 1387.300171 195.100677 2002.693481 197.012695 2403.910645 197.116531 2243.366211 199.148056 1848.591919 203.144897 1605.940918 205.121994 5900.228516 207.101089 2040.976074 207.137909 1821.541504 209.116913 6078.825195 209.134308 2480.102539 209.1539 4240.209473 213.112381 12709.3125 213.164108 2551.165527 221.117401 1779.381836 221.624573 1191.717285 223.132446 5566.568848 225.112198 18805.066406 227.127502 42505.707031 233.11702 1466.767456 233.153534 1452.246826 239.126877 15219.891602 241.142807 2059.720947 243.121872 8254.482422 245.137985 16599.048828 251.128143 8403.433594 253.144806 1414.342529 257.137085 2635.546875 259.154755 2376.511963 293.209778 2090.587158 319.240356 2370.920654 337.250732 12573.074219 357.245972 1336.315063 367.212372 1540.233398 375.253784 6725.394531 393.263306 5394.952637 394.268616 2232.03125 395.206299 8554.368164 411.238068 1881.846924 412.284607 10958.151367 413.215576 26644.802734 429.247955 8835.669922 430.298523 2171.04541 447.233093 31788.296875 447.287109 2405.471191 447.349976 7170.387695 448.236084 10054.618164 END IONS BEGIN IONS TITLE=CCMSLIB00013579575 PEPMASS=482.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Tetrahydroxylated bile acid (delta mass 56.975; sirius atomic difference: 3C, -5H, 3N, -1O; buddy atomic difference: 3C, -5H, 3N, -1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579575 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579575 SCANS=554 75.02713 125860.007812 75.031349 6269.711914 76.026688 6998.746094 76.030678 18226.443359 77.022896 116255.992188 79.054733 17986.216797 80.050209 3068.848633 81.070648 30988.222656 83.049965 4407.49707 83.086197 15429.119141 83.314201 3441.458984 83.631325 3063.019531 84.045044 16070.411133 84.081673 10714.652344 85.06559 7940.189941 85.599846 2763.380859 86.061142 4723.090332 86.097153 178144.328125 89.060707 12618.223633 89.320923 3249.162109 91.055153 11667.575195 92.034058 3580.94873 92.053604 25901.771484 93.070404 20268.173828 94.049271 24727.632812 94.074287 4049.029297 95.050064 7408.109863 95.086182 39534.246094 95.091286 3928.9021 97.065819 6794.290527 97.101974 11310.811523 98.060852 7911.005371 98.985222 6330.235352 99.081467 9116.345703 99.093109 3076.751953 100.076385 13690.549805 101.060921 4622.999512 103.039848 5092.592285 103.07605 3482.552734 104.753922 3498.521729 105.07016 24659.070312 106.073853 3514.593506 107.086296 22955.107422 109.065514 5909.831055 109.10202 22797.376953 110.09697 4803.547363 111.045052 4413.535645 111.081398 8926.749023 112.076828 4112.667969 115.055031 4570.623047 116.070786 8427.365234 117.070412 6326.09668 117.09182 4308.365234 119.072662 4867.443848 119.086037 16473.525391 120.081223 26051.662109 121.065483 6592.910156 121.101738 27568.728516 122.097328 3619.766357 123.073112 3498.409668 123.081261 14471.801758 123.117729 12395.714844 124.113144 9932.697266 125.096909 10814.386719 126.128265 18050.085938 130.066086 5365.118164 130.087234 4148.288086 131.086456 11337.733398 132.081009 22003.361328 133.065582 4665.135742 133.086319 6588.675293 133.101791 21128.703125 135.080994 8986.258789 135.116852 19249.75 136.121323 4189.776367 137.060532 12272.55957 137.096664 8675.571289 139.076172 4636.442871 139.112305 7825.469238 140.068481 3931.968262 141.070526 3503.127686 141.139252 4469.55127 142.123505 7949.490234 143.072693 5057.624023 143.086258 11463.990234 144.081177 16131.635742 145.084534 8262.022461 145.101349 18882.787109 146.105484 3821.317871 147.081314 5140.828125 147.116898 16579.263672 148.112335 5254.044434 149.096115 8120.073242 149.13295 10163.716797 151.112518 9250.520508 152.071014 6622.90625 152.107147 4876.066895 153.091751 7936.091797 156.080795 4729.508301 157.100922 15331.131836 158.096664 62587.042969 158.108078 4728.546875 159.117386 24517.832031 160.064346 5832.02832 160.075821 26761.394531 160.112793 14355.499023 161.097183 6310.19043 161.133102 17956.671875 163.112381 7449.328125 163.148361 4133.01709 165.091293 5270.551758 165.128693 3456.208252 166.087219 14234.402344 169.102295 8083.73877 169.134018 54542.027344 171.117813 11073.639648 171.149673 5270.746094 173.1194 4718.389648 173.133148 8151.887695 174.095551 5742.749023 175.099136 4983.493652 175.113007 10096.530273 175.14949 6409.169434 176.092285 11179.424805 176.107101 151269.96875 177.127869 4295.97168 180.102905 5927.556152 181.102737 3448.219238 181.122223 3955.996826 183.117752 10663.913086 184.121338 5319.875977 185.133804 11433.517578 186.091797 8691.060547 187.148849 5042.734863 188.143509 86770.476562 189.112396 4315.126953 189.1642 5172.956543 191.107941 7385.760254 191.142502 4768.68457 192.08493 4640.368652 193.122665 3528.433838 197.133453 10832.141602 199.149002 16477.945312 201.128967 5248.835938 203.118439 26120.873047 203.143356 6966.465332 204.102005 8012.211914 209.116699 10650.412109 209.133743 28954.683594 210.136871 11492.668945 211.148544 12017.711914 213.164658 10116.157227 215.142685 4717.141602 217.172485 3384.569336 219.139832 3871.848145 223.149628 5982.776855 225.110825 5304.564453 225.164505 10139.776367 227.143768 24069.625 227.178757 6474.168457 228.147629 4962.183594 229.146942 7128.001953 235.149826 13787.598633 236.151505 3657.352783 237.154449 5111.937012 241.159973 4015.631592 243.138672 7573.711914 243.175232 3598.499756 244.14035 3792.896973 245.165314 78342.3125 245.189255 5174.031738 246.146881 3630.021729 249.165344 5633.563477 251.126953 8204.899414 251.179779 10447.013672 252.128891 7964.596191 253.159302 12411.083008 253.195618 41725.296875 254.16333 6208.883301 255.169373 5696.213867 255.211639 11112.454102 256.21405 3907.430908 259.16861 4408.847168 267.17511 7799.668945 269.190247 7044.668945 270.188416 6551.351074 271.206573 13809.145508 273.160919 24740.144531 273.18689 5845.192871 275.20401 3799.321533 277.171722 5084.412109 277.217651 6129.590332 279.171265 51691.71875 279.202271 5101.17334 280.15271 7032.938965 281.224579 4174.311523 283.171844 5420.047363 283.242249 4092.934326 285.184906 4086.331299 289.191406 371358.75 293.214447 12444.313477 294.169342 9449.657227 307.243927 8158.237305 308.259277 7260.643066 311.774963 3934.806396 317.18689 68359.804688 317.227539 45566.332031 318.183594 25837.080078 318.229279 8885.992188 319.232971 30451.984375 320.191956 6777.609375 322.176636 4440.838867 323.182404 5810.731934 335.191559 18401.316406 335.23819 68283.234375 336.194153 61417.949219 336.242065 16123.674805 337.244446 56697.015625 338.0672 4535.539551 339.072144 4387.447754 343.263245 3755.885498 346.205505 7604.760742 351.252655 10052.493164 353.203674 5340.818848 353.246429 26089.84375 354.2052 13830.636719 354.248199 4199.277344 355.254272 16250.53418 375.270996 5974.811523 378.28064 5683.833496 380.283203 6224.135254 381.219208 5945.72168 393.278473 29197.826172 411.289429 72712.851562 414.299286 5564.177734 416.310486 6070.771484 426.280792 4416.153809 428.283813 72052.523438 428.33313 4252.671387 429.300171 48872.410156 436.26474 3473.189941 446.294861 110229.242188 447.311493 7160.148438 452.071533 4230.989258 455.693481 4139.761719 464.30545 132048.328125 482.271271 89540.296875 482.350403 41572.738281 END IONS BEGIN IONS TITLE=CCMSLIB00013579576 PEPMASS=482.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579576 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579576 SCANS=555 67.054565 1094.067139 69.372513 1146.523926 75.026657 15368.745117 81.069885 1203.737793 92.053062 2164.073975 107.085632 2203.231201 119.085678 2306.783447 121.101135 2935.748535 133.100693 2088.85083 135.117294 2583.164062 145.102646 1908.124023 157.101196 2321.660889 159.116989 2094.610352 174.094574 2101.244629 181.468307 1358.357544 181.483337 1306.39917 189.179657 1244.252075 199.147888 1362.278809 209.132553 1821.209106 213.164536 2002.536255 227.142975 1401.965698 251.179459 5324.380859 267.174744 1970.071533 279.210571 3105.88208 319.241608 1495.829834 337.252563 2524.937256 375.267914 2607.859131 393.280029 19040.890625 411.288788 11871.303711 428.298584 6099.137207 429.301788 7796.994629 446.309479 4746.932129 457.032379 1367.756958 483.312469 2693.364502 END IONS BEGIN IONS TITLE=CCMSLIB00013579577 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579577 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579577 SCANS=556 54.283352 2396.996338 54.382454 2263.169434 87.905907 2748.258057 92.341179 2791.121582 95.085518 3164.724365 105.069405 3174.878906 126.022156 28948.990234 131.085098 3007.66333 133.101151 2914.288086 145.1017 3073.624756 147.116745 3199.023926 155.724579 2986.121826 159.116989 5356.952637 174.780029 2537.437256 183.11795 3182.242432 185.132553 5459.175293 197.526398 2798.72583 199.148529 7170.134766 208.063614 8676.170898 209.133102 13543.171875 213.16449 6774.88623 227.143295 8834.858398 227.179352 4070.349609 241.158844 3624.493896 279.796387 2961.969238 319.242645 16559.054688 337.252625 28868.779297 462.265869 28748.923828 END IONS BEGIN IONS TITLE=CCMSLIB00013579578 PEPMASS=482.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.0345; sirius atomic difference: 3C, 7H, 1N, -1O, 1S; buddy atomic difference: 3C, 7H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579578 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579578 SCANS=557 53.002518 12270.959961 53.039001 15263.280273 55.018208 19983.0625 55.054596 171261.546875 56.049908 11294.348633 57.070114 19413.039062 58.065491 16723.201172 58.995346 15351.02832 60.003033 19804.761719 67.054375 307980.78125 69.070023 143305.734375 70.065193 18093.880859 70.803902 8984.832031 71.049339 16371.885742 71.085632 10716.660156 75.026367 8394536.0 77.022141 13588.823242 79.054298 284035.03125 80.0494 15559.722656 81.069923 568011.4375 83.049187 37812.609375 83.085434 122525.546875 84.044456 45565.363281 84.080666 13828.073242 85.028358 103387.609375 85.064766 168315.6875 86.096428 380247.65625 90.037071 22021.126953 91.054176 403334.03125 92.052856 885846.75 93.069946 478666.125 95.049355 40845.335938 95.085594 545922.8125 96.089188 10749.669922 97.064789 54912.957031 97.101204 55454.195312 98.060204 222233.828125 99.080818 9895.224609 100.075859 14313.033203 103.053993 8363.639648 105.069962 647050.875 107.085526 534277.5625 108.044006 11112.265625 109.064957 49993.332031 109.101219 318079.03125 111.080498 64238.214844 112.98037 10279.00293 115.054131 55095.335938 116.871254 10104.701172 117.069946 168533.25 118.065002 11351.6875 119.072746 52092.996094 119.085548 568561.25 120.080757 65255.0 121.064796 18693.394531 121.101219 266218.53125 123.08036 134607.53125 123.116714 112340.609375 124.112274 11157.716797 125.096039 85832.609375 126.022125 103833.28125 126.091621 68046.617188 126.127762 16541.626953 128.017822 90202.078125 128.061966 19537.804688 129.069534 122065.890625 130.066498 44844.382812 131.085617 431431.21875 132.080948 47143.796875 133.101181 412322.84375 135.080338 17613.814453 135.116852 157052.296875 137.096283 54846.054688 138.331955 9591.289062 141.069931 21533.148438 142.077927 59979.398438 143.074707 18199.800781 143.085602 412667.03125 145.101257 567504.1875 146.063049 12926.198242 147.079285 12854.811523 147.116852 366327.09375 149.096085 74070.34375 149.132889 92464.679688 152.10733 64804.933594 153.069626 14221.197266 155.085434 171397.625 156.067734 10096.461914 156.093582 43889.585938 157.101273 607963.25 158.096085 170071.03125 158.106964 13739.511719 159.116898 548062.0625 160.076065 48035.867188 161.096283 12260.526367 161.119888 15109.797852 161.132507 190752.875 163.11174 44925.226562 165.070511 18728.083984 165.128082 15026.824219 166.122513 78249.835938 167.073227 13537.603516 167.086044 24892.916016 168.093796 17491.359375 169.101151 234695.40625 169.133377 22507.621094 170.109512 23227.535156 171.101746 19139.158203 171.11673 445302.5 172.079315 53096.371094 172.125641 11529.004883 173.096664 19891.304688 173.132248 191846.421875 173.144348 11869.083984 174.094757 573238.375 175.111938 71634.945312 175.147842 91821.234375 176.107101 239614.71875 177.127762 58092.277344 178.122253 10396.388672 179.085327 46902.3125 180.094833 10725.507812 180.138412 48637.542969 181.101242 100452.21875 182.096069 39236.515625 182.110062 15354.735352 183.116989 347060.34375 184.123947 20609.283203 185.096573 54430.730469 185.132568 356953.71875 187.11171 125078.171875 187.148285 158480.515625 188.11145 10235.483398 188.143372 80918.257812 189.127365 73098.148438 189.164093 46403.28125 191.144257 15900.396484 193.101181 40817.199219 194.108475 78893.375 195.117111 130778.789062 196.124893 55681.988281 197.132645 220869.75 198.139359 20008.708984 199.110748 12343.357422 199.148148 518145.375 200.110229 44736.121094 201.127487 21125.439453 201.164032 187766.875 203.143158 48355.046875 207.117188 43495.988281 208.124939 19026.003906 209.132523 992577.625 210.091263 317355.53125 210.139374 40244.953125 211.148254 357367.25 213.127411 46543.808594 213.163818 681664.6875 214.125702 95125.617188 215.143433 44999.371094 215.179581 106554.851562 216.141022 12652.568359 217.158279 13342.047852 219.115219 9867.833008 221.132477 56135.300781 223.14801 182685.125 225.164124 255695.1875 226.12706 23045.0 227.119934 20658.779297 227.143234 507977.71875 227.178864 434859.46875 228.10231 91141.429688 228.1436 54339.09375 229.159027 157760.265625 231.174637 62820.152344 235.148453 61421.640625 237.163666 179623.84375 238.086212 187208.140625 239.180054 125385.851562 240.142792 15549.204102 241.159302 94613.8125 241.194992 194089.5 242.158493 15925.723633 243.174469 112431.71875 245.16449 69324.585938 245.190521 37158.753906 249.164246 77345.664062 251.180161 63513.058594 253.158234 12101.522461 253.193893 84655.09375 254.15773 18419.986328 255.173462 70007.179688 256.095917 100528.367188 263.180145 102966.359375 265.195526 56353.621094 266.158203 22146.285156 267.175812 16040.947266 268.174164 22597.482422 269.188934 17685.8125 270.185455 15608.295898 272.203003 13594.006836 273.160095 43713.8125 277.195221 79209.828125 279.170868 66209.976562 279.210968 53525.609375 281.190613 66870.398438 282.189148 12067.618164 283.206573 13326.635742 289.19101 420853.375 291.210052 16410.703125 293.225464 144575.96875 294.190125 14126.77832 295.205933 98169.46875 295.242462 174236.265625 304.218842 10673.262695 308.203064 14255.041016 309.220642 38739.574219 309.257782 73390.640625 317.184906 136226.0 318.187866 56597.949219 319.242096 889078.0625 320.204102 54344.152344 321.253784 13019.641602 322.223358 12827.348633 323.174927 48959.589844 332.204559 51265.390625 334.219299 47899.257812 335.236481 17036.273438 337.252472 1700204.5 338.252838 24649.097656 339.261017 86876.554688 351.169189 14712.630859 355.261871 42779.28125 369.179993 22692.025391 380.294525 287515.09375 386.25177 38787.636719 396.998657 11613.12793 410.288025 39122.84375 428.298035 6428241.5 429.300751 20026.166016 446.308563 1445808.625 464.267303 200571.890625 464.318817 236497.671875 482.272583 27618.417969 482.335876 319511.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579579 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579579 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579579 SCANS=558 60.595688 981.875366 63.342442 1145.95752 78.711731 1237.747681 81.070183 1459.324463 91.911903 5982.880859 126.021828 15300.65625 159.116318 1651.746582 173.444717 1444.956421 199.148666 2589.156494 209.132034 5284.28418 213.162491 1803.841675 227.143768 7909.943848 247.266663 1361.431152 251.175079 1511.388062 319.241577 8050.989746 337.252106 14754.787109 338.255798 1322.923828 374.057007 1524.044434 462.266907 16009.969727 END IONS BEGIN IONS TITLE=CCMSLIB00013579580 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579580 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579580 SCANS=559 55.054726 1463.249634 56.049934 1446.335327 56.551189 1178.498047 65.440048 1306.242798 67.054649 2942.939209 70.065399 3485.950684 72.486458 1227.368896 74.899429 1409.786377 79.054375 1978.874023 81.033455 1480.707153 81.069756 3076.455078 84.080879 1926.583008 85.028046 2139.64209 86.096596 2238.347412 86.723915 1294.943726 91.054581 2156.4021 93.069771 2674.687012 95.08551 4774.895996 104.106857 1586.563843 105.069839 4234.490723 107.048805 1586.116821 107.085739 1932.257202 110.071289 18391.255859 110.577187 1366.730347 112.086739 1626.555054 117.069221 2236.92041 118.064857 3254.673096 119.085129 2877.730713 121.101143 1510.638062 121.57444 1375.406494 125.409882 1492.566895 126.021988 15845.27832 127.032562 4409.908203 130.049744 3562.85376 131.085312 1632.550903 133.101059 2309.1604 144.081146 2360.683105 145.101273 3261.091309 146.059952 14350.78418 147.116837 2496.741699 156.076675 8219.540039 157.101471 3244.996094 159.09169 1637.650879 161.055511 1595.504395 188.070847 19972.242188 199.148376 2397.042969 208.063889 4094.63916 209.132401 6542.293457 213.164307 3787.586182 216.080048 3269.56543 227.143433 5099.92334 227.179367 2590.877197 229.15889 1559.298828 231.655426 1425.188354 241.194595 1669.650757 256.112701 2808.966064 283.122833 46009.046875 301.133331 11413.37207 319.242126 8108.850586 329.128052 68994.109375 330.132172 2383.644531 337.252686 16987.746094 462.266388 17633.710938 470.298767 5037.825684 480.271881 1555.533813 516.307739 24058.222656 END IONS BEGIN IONS TITLE=CCMSLIB00013579581 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0026; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581898, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579581 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579581 SCANS=560 58.409264 1030.146362 64.031357 1077.570679 69.248795 1015.954773 70.393814 1100.336792 73.228828 1063.44104 81.974213 1256.983398 85.777679 1279.674316 96.324516 1239.204468 105.069946 1434.872437 126.022026 7564.968262 159.116516 1452.939697 186.381073 1383.015259 199.147964 1307.995728 209.133194 2348.910889 213.166718 1528.827759 223.149658 1542.482544 227.143768 2342.250244 319.242035 1798.696899 321.243011 1368.898315 337.252808 5109.918945 423.710541 1457.384766 462.26825 2884.365234 463.272461 2149.533203 END IONS BEGIN IONS TITLE=CCMSLIB00013579582 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0055; sirius atomic difference: 8H, 1N, 2O, 1P) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579582 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579582 SCANS=561 53.038963 1842.948364 55.01823 2213.930664 55.054558 24003.632812 56.049843 26671.019531 57.07016 4304.363281 57.341858 2102.551758 60.044579 10266.548828 60.081024 2458.533691 61.010895 8259.107422 67.054382 20072.435547 69.070045 22963.732422 70.028717 12557.225586 70.065216 175241.171875 70.697037 2556.151855 70.70031 4388.708984 71.049316 1949.082275 71.068497 4377.592773 72.080826 105257.335938 73.083847 2374.622314 74.059975 12786.757812 79.054291 15399.275391 81.070015 24462.257812 82.064789 2210.646484 83.048828 2940.443848 83.060326 5042.316895 84.044411 49235.796875 84.08075 43574.453125 85.010216 1948.620972 85.028374 4944.088867 85.064766 4080.259521 85.084175 2750.941162 86.096413 269480.0 87.055229 4478.995605 87.099724 9581.839844 88.0392 9747.869141 91.054298 19395.273438 93.069809 19825.527344 93.253693 1873.434692 95.049408 2343.07251 95.085541 20080.267578 97.064743 2210.064697 97.100899 1999.290405 98.023857 2947.269531 98.059883 3391.328125 101.071053 9338.546875 102.05513 21424.060547 104.05265 9159.104492 104.106766 3493.418213 105.069916 29077.564453 107.085533 24032.978516 108.01107 4745.680176 109.064392 2299.804443 109.101212 12093.636719 110.07148 29350.255859 112.08683 2870.232178 114.055054 2013.954834 115.086884 7767.061523 116.017319 1834.47644 116.033646 2269.803223 116.070396 17523.265625 118.086258 2886.400146 119.085594 22981.376953 120.080811 53488.636719 121.084404 2395.169189 121.101059 10730.875 123.080292 2435.358398 125.070999 2462.838379 126.021957 124633.085938 127.049744 1969.858765 127.0867 8347.266602 129.066208 3365.991699 129.102112 30600.566406 130.049759 8155.689453 130.065125 7410.846191 130.086578 7224.860352 131.085114 11807.504883 132.080872 7239.437012 132.101761 11679.723633 133.061066 1872.02478 133.101196 13902.742188 134.060135 2618.008301 135.116852 9541.580078 136.076157 10573.339844 137.070374 2042.572998 139.021103 2240.144775 141.064774 1845.781372 141.10199 2333.133057 142.077774 2080.168945 143.084839 9866.6875 143.117889 24448.548828 144.07843 2426.812988 145.061005 19839.703125 145.101273 18046.955078 147.044144 2483.687988 147.116653 14735.40918 149.132874 2572.21582 155.083252 9173.292969 157.101227 21352.15625 157.133438 14145.592773 158.093735 2055.036621 159.077408 2345.004883 159.091476 4889.637207 159.116867 19634.169922 161.132172 11947.352539 162.054977 9300.355469 162.112305 36708.828125 167.083008 2189.666992 169.099915 11266.170898 169.133163 3115.544922 171.114944 16102.813477 173.092224 8062.954102 173.130295 12670.435547 173.727188 2003.547241 175.119095 8310.116211 179.048309 3580.70166 181.099243 2763.741211 183.11557 13556.759766 185.094864 2251.926025 185.131332 18960.105469 185.164551 3101.708008 187.108276 21483.691406 187.145432 11186.524414 195.115997 3855.906982 197.130676 12694.896484 199.107864 3199.965576 199.148239 20748.90625 199.180435 3021.358643 201.087585 9215.558594 201.124008 13272.818359 201.163452 4383.260742 206.100037 2291.565674 208.064636 16940.082031 208.168732 15380.066406 209.132599 29689.095703 210.146515 2417.072998 211.148438 9439.706055 213.163391 17249.257812 215.10376 6328.742188 215.138718 8999.126953 223.147049 2673.604004 225.16391 4315.694336 227.121857 1855.495728 227.142349 15921.24707 227.178085 10777.310547 229.119705 3068.605469 229.15538 14469.426758 230.159088 2254.083008 235.145401 2634.138672 237.162811 4504.613281 239.17746 2987.437988 241.159698 3589.72168 241.195312 3125.18042 243.133774 4143.363281 243.176254 2048.37207 254.152496 2463.57666 266.158936 3869.64624 272.124207 16235.207031 274.108002 1884.484131 286.141418 2583.697754 294.152924 19340.511719 295.207306 3082.029053 295.239838 3069.744385 301.154785 2688.234131 314.171326 3831.085205 319.241974 22951.082031 337.252625 67391.039062 343.203247 2907.511719 355.263031 2525.630371 357.212372 8296.844727 362.20871 2373.088379 375.188782 2528.789795 385.207672 10040.160156 387.193939 4711.882324 395.199005 3352.329346 403.188049 2340.860107 441.206421 4043.304199 462.266998 134483.90625 465.921967 2284.739502 480.275879 22690.832031 516.323975 32351.484375 END IONS BEGIN IONS TITLE=CCMSLIB00013579583 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0042; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581920, tauro-beta-muricholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579583 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579583 SCANS=562 55.439262 1428.824341 67.054306 2872.300293 79.054039 2670.639648 81.069893 2229.966553 87.674034 1692.468506 93.069656 3453.8125 95.085426 3258.628662 105.069504 2514.983154 107.085365 1934.885498 109.100639 2816.85083 119.085754 3135.8479 121.100395 1980.676025 126.02166 41063.578125 131.085434 2914.931641 143.084778 2347.97168 145.100693 1961.036743 147.116699 3153.520752 157.100998 2232.07373 159.116867 2815.92334 161.132507 2166.299072 172.924271 1832.341431 175.683563 1728.657715 190.135468 1712.742676 197.130234 2359.892822 199.147781 2140.98291 208.064819 2885.850342 209.13179 2516.563232 227.143295 2609.701904 295.237701 1754.96106 306.960754 1689.243042 319.241089 3054.251221 337.25473 12105.055664 355.261414 6952.830566 462.266968 24993.667969 480.278717 12851.833008 END IONS BEGIN IONS TITLE=CCMSLIB00013579584 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] taurocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579584 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579584 SCANS=563 76.724136 2406.118408 79.054848 3040.033447 95.086159 2529.194336 111.355896 2666.286377 126.022217 30742.117188 137.688858 2579.941406 145.100235 2989.986084 157.100632 3120.503418 159.117249 4393.291992 189.191772 2678.510254 199.14917 4018.369873 208.063583 7901.03125 208.96524 2939.815186 209.132843 11803.352539 213.164307 7776.372559 213.332123 2917.387939 227.143585 8009.590332 227.178955 4351.402832 319.242218 18173.875 337.252686 28788.875 397.974518 3072.804443 462.267609 64213.640625 480.277039 4830.864746 END IONS BEGIN IONS TITLE=CCMSLIB00013579585 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579585 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579585 SCANS=564 55.046089 1161.473999 55.486763 1095.773438 66.65686 1255.121704 67.05455 1388.624268 69.070297 1288.715698 70.065567 5682.148926 72.081085 2887.737061 81.069992 5692.874512 83.049728 1239.0177 84.081108 9371.496094 86.096573 7951.594727 95.08567 2569.995117 99.080147 1244.094482 104.503586 1291.332886 105.069687 2444.330078 107.085281 1833.706177 109.101532 1572.314941 110.071175 1843.544556 116.070839 1967.39978 119.085693 2161.704834 121.101372 2059.561279 124.075706 1396.400391 126.022003 34149.996094 130.050293 2848.688477 133.101364 2768.736572 135.080688 1962.840698 135.117447 2138.782715 140.067398 1368.864136 145.101837 5156.660645 147.117218 2395.740723 148.073792 1528.51355 149.095749 2528.712891 156.077118 2288.832764 157.100677 1986.818848 159.116913 6655.545898 161.133194 1876.578491 166.086502 1819.378662 180.101974 5505.248535 185.13208 2052.096924 195.724609 1357.289917 196.027588 1984.807007 199.148254 1627.901855 208.063812 13149.860352 209.133057 1879.941284 213.163071 2226.83667 272.205322 1741.703491 274.111298 1615.699585 281.18924 1680.450195 286.110168 2034.023926 288.867645 1473.442139 295.242249 3268.351807 319.242188 6172.697266 337.252899 14101.507812 374.119354 2074.490967 462.270721 10383.850586 480.277893 2391.756592 498.292511 2423.409424 515.300171 2082.174316 543.302368 1441.590698 END IONS BEGIN IONS TITLE=CCMSLIB00013579586 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0033; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579586 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579586 SCANS=565 51.896732 2057.585205 55.055092 3615.23999 56.974663 1786.127686 68.343987 5693.341797 81.070335 2411.819824 91.054527 2950.134766 93.070175 2714.543213 95.085938 2599.390625 105.068825 1897.89978 114.40567 2034.226562 119.085999 3503.066406 126.022034 14266.951172 147.11705 2500.130615 147.168259 2855.234375 159.116882 4346.800781 160.343323 1937.175781 179.446548 2219.138184 199.14743 2271.353516 209.131668 2841.970215 210.623917 2082.708008 284.194153 2137.074219 319.241699 3058.057617 323.520844 2331.197266 337.251709 2691.24707 371.356201 2363.776123 462.26535 6693.254883 480.278503 18062.921875 498.288147 7519.155762 END IONS BEGIN IONS TITLE=CCMSLIB00013579587 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0033; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579587 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579587 SCANS=566 51.896732 2057.585205 55.055092 3615.23999 56.974663 1786.127686 68.343987 5693.341797 81.070335 2411.819824 91.054527 2950.134766 93.070175 2714.543213 95.085938 2599.390625 105.068825 1897.89978 114.40567 2034.226562 119.085999 3503.066406 126.022034 14266.951172 147.11705 2500.130615 147.168259 2855.234375 159.116882 4346.800781 160.343323 1937.175781 179.446548 2219.138184 199.14743 2271.353516 209.131668 2841.970215 210.623917 2082.708008 284.194153 2137.074219 319.241699 3058.057617 323.520844 2331.197266 337.251709 2691.24707 371.356201 2363.776123 462.26535 6693.254883 480.278503 18062.921875 498.288147 7519.155762 END IONS BEGIN IONS TITLE=CCMSLIB00013579588 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0059; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579588 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579588 SCANS=567 55.05471 9208.545898 67.054565 14257.857422 68.058342 2301.797852 69.070122 5387.002441 78.056702 2319.496582 79.054382 11111.806641 79.54644 2385.98877 81.07003 41783.316406 82.073158 10859.773438 83.048988 3222.613037 83.085693 10996.592773 85.064781 27449.748047 86.068207 4589.476074 86.096336 2668.256592 86.829811 2218.390625 91.054047 11555.799805 93.069862 26021.029297 94.073128 4889.405762 95.085495 36401.601562 96.088852 9543.701172 97.064529 3170.33667 97.101303 3542.697754 105.069786 33102.050781 106.073143 5574.741211 107.08535 47004.035156 108.01133 9921.37207 108.088669 21484.839844 109.101143 27624.873047 110.104248 4830.081055 111.0802 3175.612549 117.069771 3954.794434 119.085419 37900.140625 120.088898 17925.111328 121.101143 32301.404297 122.104477 16076.908203 123.080284 10658.339844 123.116318 16169.783203 124.08371 2743.607666 125.095963 10369.136719 126.021889 447340.40625 127.026291 36791.171875 128.017746 110499.273438 128.026398 18012.767578 131.08548 24885.84375 131.278244 2577.642822 132.088745 11495.62207 133.101227 38469.613281 134.104416 12405.258789 135.0802 4756.803223 135.116638 23890.835938 136.12027 9640.333984 137.096085 11598.369141 138.098755 3016.195068 143.085266 14867.271484 144.088791 5705.148926 145.101212 56419.980469 146.093964 3515.227539 146.10437 24481.619141 147.116852 32657.716797 148.120438 19038.5 149.096466 7811.028809 149.132675 11382.171875 150.099533 4484.070312 151.111053 3168.65625 155.008514 2689.83252 155.085205 5761.121582 156.08934 4613.877441 157.101456 38063.621094 158.104813 22530.841797 159.116974 72895.367188 160.120163 37304.703125 161.095673 2575.498047 161.132767 27483.722656 162.135788 13789.407227 164.114929 3066.940186 169.101089 13865.255859 170.104324 8900.520508 171.116791 33111.386719 172.120697 18536.363281 173.132599 21612.203125 174.135498 15625.030273 175.111679 15452.507812 175.147659 15615.80957 176.151443 11262.892578 177.127808 5065.570312 181.101181 4037.925049 183.116638 27086.917969 184.119995 23238.371094 185.096405 9417.483398 185.132401 41495.878906 186.099228 5052.144531 186.120773 2939.515381 186.135132 27715.621094 187.111389 5366.10791 187.149216 18665.455078 188.114716 4548.97998 188.151154 15744.599609 189.127029 10008.795898 189.164062 4960.410156 190.130554 3552.469238 195.114777 2608.701172 197.13205 15987.490234 198.13562 12974.541992 199.148315 80807.507812 200.151611 61038.597656 201.166306 16289.249023 202.167374 16673.425781 203.143066 3630.358643 208.063766 99942.828125 208.119293 2262.479736 209.066574 42793.398438 209.132446 130949.382812 210.058105 27185.177734 210.135788 129315.0 211.149124 25857.982422 212.151627 30785.134766 213.164093 72045.976562 214.133804 2452.046631 214.167328 69758.320312 215.142853 9627.887695 215.177704 12000.402344 216.146317 5480.375488 216.182526 11988.183594 218.161789 2944.404541 221.747467 2313.963867 222.136993 3223.175781 223.147583 19431.947266 224.151688 20941.589844 225.164383 31575.539062 226.166779 30703.775391 227.120697 4194.209473 227.143433 120517.890625 227.178848 52709.8125 228.146561 113745.726562 228.181778 61337.128906 229.154999 17333.648438 229.184189 5188.009277 230.161896 15519.768555 231.17244 2843.296631 232.179169 3689.418945 234.079819 3190.001953 235.081543 3327.092773 236.150711 4212.006836 237.163864 5670.499023 238.166946 19288.601562 239.179337 14452.027344 240.18277 14664.295898 241.158951 18720.0 241.195374 32356.46875 242.162598 17469.052734 242.198563 40923.726562 243.173828 13446.571289 243.198257 2434.390625 244.176849 16439.921875 246.192581 3021.00293 248.095505 10091.75 249.098679 9059.876953 250.089539 2535.833252 250.166412 4180.718262 252.182663 3468.464111 253.195923 3578.385986 254.163223 3828.256348 254.197296 3437.276123 255.17334 11395.032227 256.176575 12724.195312 261.098145 2795.430908 263.179565 9945.439453 264.182007 10401.952148 274.110962 3714.705322 275.113068 4114.979492 277.193024 4052.153076 278.197906 13320.091797 280.212982 3023.78833 282.194916 3004.503906 282.229218 2928.89624 293.225128 5254.286133 294.229218 13746.15332 295.207245 7045.67627 295.240021 15174.03125 296.20871 15754.702148 296.245636 23049.076172 309.257751 3779.664551 310.226959 3004.761963 310.258484 16182.206055 319.241821 99693.601562 320.244934 209791.609375 321.248474 37174.1875 337.252014 183943.359375 338.255554 455439.90625 339.258911 73931.625 340.262421 4709.306641 353.160309 9189.957031 355.173706 3120.958008 356.266479 4873.855957 367.175903 3286.786621 369.193176 5265.59082 409.222717 2784.04126 421.223297 3596.683838 447.34787 5697.587891 462.269196 20864.220703 463.270233 605050.5625 464.268494 257533.5 465.268951 54957.679688 481.280487 29583.722656 482.279633 13896.594727 END IONS BEGIN IONS TITLE=CCMSLIB00013579589 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.004; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579589 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579589 SCANS=568 53.039436 12291.498047 55.018677 40893.960938 55.054909 113088.007812 56.050205 10539.162109 57.034271 47020.742188 59.049999 7790.362793 60.04483 6885.316895 60.081425 13210.119141 62.060684 8812.842773 65.039391 10652.306641 67.05484 169221.265625 68.049973 14270.042969 69.070457 80484.859375 70.029404 9804.182617 70.065689 69416.039062 71.049767 30454.019531 71.086052 48854.609375 71.85775 12447.611328 72.081444 49255.398438 73.973969 7486.959961 76.11393 6614.279297 78.855843 8144.057129 79.054688 161097.9375 80.049965 6480.767578 81.034058 44691.613281 81.070366 207267.0 82.06562 13794.798828 82.073769 9166.385742 83.04982 38642.597656 83.086029 44591.078125 84.044807 16705.226562 84.0812 49569.667969 85.028839 32432.048828 85.06514 38118.964844 86.096832 232909.71875 91.054642 166889.078125 92.05735 8852.584961 93.070213 175764.65625 93.839943 6666.519531 94.065338 13389.137695 95.049644 48865.347656 95.061371 6737.458496 95.085892 129476.59375 96.081131 11115.397461 97.053505 6781.387695 97.065231 38001.691406 97.101486 29151.964844 98.096596 10397.543945 98.984604 31812.789062 99.080666 13152.296875 100.112907 6990.111328 102.055229 12857.929688 104.106827 25007.548828 105.070145 132445.953125 106.073303 12800.279297 107.049446 49352.546875 107.085693 149758.6875 108.011566 50244.859375 109.065056 50835.75 109.101387 117515.71875 110.071548 14662.404297 111.080482 14926.032227 112.112106 73165.367188 114.066307 375080.03125 116.063057 9343.632812 116.070946 37737.390625 117.069878 56450.414062 118.086174 16779.355469 119.08564 111380.890625 120.080856 8747.341797 121.039337 7279.569824 121.065063 29836.888672 121.101295 80837.835938 123.045975 7814.867188 123.080643 18661.152344 123.116982 13937.43457 124.999718 28436.427734 125.095551 12036.660156 126.021942 467887.8125 128.018463 10526.620117 129.055008 31879.410156 129.070145 44207.0625 130.050491 9174.560547 131.085251 85635.007812 131.802841 6906.175781 132.10173 35042.828125 133.065048 16668.199219 133.100998 80425.929688 135.080643 11855.119141 135.116562 30425.947266 137.04567 15196.892578 137.096008 14507.450195 139.111801 33194.6875 141.069397 9411.818359 141.269653 6806.092773 143.085587 64274.554688 145.100983 105512.789062 146.095764 10050.463867 147.079788 15405.828125 147.11676 53743.722656 149.096283 11296.508789 151.111176 16138.857422 155.085434 34048.125 155.106308 26404.650391 157.100967 87900.507812 158.117722 30370.560547 159.11647 102588.960938 160.120285 10061.356445 161.095779 10072.050781 161.13266 16995.744141 165.127106 8545.959961 168.17424 13537.21875 169.101013 54270.851562 171.116776 73242.125 173.117874 25306.917969 173.132538 35356.1875 175.111404 30840.738281 177.127777 10011.853516 180.101517 9427.619141 181.101791 12785.961914 183.116348 62703.589844 184.073105 139904.078125 185.096024 28342.857422 185.132294 45257.644531 187.111496 14080.035156 187.147995 29264.818359 189.112045 9371.40625 195.117126 8797.314453 197.132355 18948.921875 198.184723 27606.708984 199.148651 83497.820312 201.164444 10321.517578 203.14241 9004.058594 208.063889 80690.304688 209.1147 13215.844727 209.132095 132455.28125 210.135925 9807.09668 211.147995 18340.402344 213.163452 60757.515625 214.180756 55307.847656 215.142273 11981.709961 223.148468 13315.749023 224.201675 12149.477539 225.164047 16200.5 227.142426 74508.960938 227.178802 40798.1875 229.142258 146414.5 229.160431 9819.803711 237.164062 9834.97168 239.179413 11564.707031 241.158279 9123.878906 241.194916 40465.886719 243.175018 8356.305664 244.190643 14575.916016 252.195328 11405.547852 256.190582 40582.035156 257.189758 8385.522461 263.178406 9418.269531 264.193512 13586.950195 270.207031 35605.777344 279.213074 9725.304688 282.205597 8459.494141 283.207489 8778.175781 293.225555 8844.418945 295.240143 9471.198242 309.255829 10494.915039 319.240692 108126.4375 320.244141 30406.640625 337.251984 306377.96875 338.255554 69036.054688 340.634796 7147.259277 349.236084 9466.519531 357.204834 8745.176758 367.247131 49469.0 375.212982 11560.344727 375.255005 11238.018555 390.247284 12129.154297 391.24118 13775.334961 402.249237 35799.164062 462.266693 729967.9375 463.269653 169769.046875 464.269104 33848.25 480.274963 61275.539062 481.279205 14860.582031 498.341736 14877.503906 515.321777 11368.09668 516.284424 11700.111328 END IONS BEGIN IONS TITLE=CCMSLIB00013579590 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579590 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579590 SCANS=569 62.940998 1174.447754 72.073097 1317.533081 75.478943 1472.98645 78.538414 1292.462524 95.128136 1388.245483 108.4394 1185.900513 113.12516 1216.538818 126.022026 9379.626953 159.904434 1251.379028 161.131516 1369.720947 190.236923 1441.156128 199.147491 1691.057983 208.064606 1856.583618 209.131821 2878.501709 213.163635 1649.452881 227.143967 3220.049561 254.029343 1292.759766 319.241241 5092.496582 337.252045 8654.786133 462.267639 8816.231445 522.878174 1418.812134 END IONS BEGIN IONS TITLE=CCMSLIB00013579591 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579591 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579591 SCANS=570 87.603088 2554.818848 105.070595 4985.681641 126.022202 21238.703125 126.793388 2563.546875 159.117538 4040.823486 171.367935 2945.880371 183.116898 4813.899902 185.132935 4352.153809 199.149231 6115.345215 208.064133 4687.016113 209.133316 7773.901367 211.148071 4710.22998 213.164108 6088.585938 215.889862 2838.747314 227.143799 12600.27832 227.181473 3550.135742 274.917603 3514.306641 308.420135 3064.29834 319.243317 14200.793945 337.252441 36130.898438 462.268097 61234.675781 516.336426 2910.675537 END IONS BEGIN IONS TITLE=CCMSLIB00013579592 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0046; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579592 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579592 SCANS=571 56.050041 2195.889648 59.442543 1146.122437 70.065559 28693.708984 72.081085 12333.685547 74.060249 1675.072876 81.070068 2076.457275 84.044586 5447.356934 84.08094 6439.061523 85.064896 2024.291382 85.169937 1225.242554 86.091591 1630.31604 86.096642 44839.613281 93.069611 1457.977051 95.085197 1581.790161 101.07119 1424.243164 102.055107 1553.639893 105.069931 1806.560669 107.085457 1987.979248 108.011566 1916.153931 109.101021 1999.088745 110.071503 6837.61377 119.085869 2319.738281 119.709991 1429.467651 119.894646 1444.577026 120.080688 9181.382812 121.101936 4506.381836 126.022072 79464.140625 129.102371 3210.078857 133.101303 1604.963745 135.116714 1477.285156 142.81604 1530.719604 143.085587 1473.381348 143.117569 2615.502441 145.101852 1711.735596 147.116364 2814.992188 151.229065 1455.155762 157.101166 2375.162598 159.116379 9902.573242 161.132782 8648.981445 163.111923 1711.749268 171.114792 1547.322266 173.130508 2809.7146 175.111694 1765.899414 175.147827 2765.20459 183.115051 1952.84314 183.969345 1440.639771 185.132355 2597.664551 187.146759 2364.418701 197.128891 1833.090576 199.148849 2909.997559 208.063934 6029.493164 209.132935 5118.777344 213.163818 2547.372559 223.148254 1875.591064 227.178177 2441.959473 234.780624 1403.124268 241.159607 3272.783447 250.584473 1539.484619 300.125854 1985.914795 319.243073 5839.01123 337.253052 17160.238281 355.264099 5534.619141 462.267212 14526.823242 480.278107 6945.151855 END IONS BEGIN IONS TITLE=CCMSLIB00013579593 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579593 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579593 SCANS=572 54.174179 1267.082275 62.081409 1418.791626 73.19323 1004.067871 90.035339 1169.789917 90.309097 1265.216187 93.069664 1373.981812 99.768135 1292.293579 105.069611 1533.260498 122.46077 1177.801514 126.021843 11817.160156 142.107407 1344.157349 161.098007 1373.322998 185.132477 1665.764893 191.856888 1204.647583 199.149353 2043.984741 208.063782 2527.332031 209.131638 5077.799805 213.164398 1919.721802 225.164505 1509.72229 227.143234 5761.223145 295.083099 1504.30188 300.096558 1396.195801 310.730103 1451.237549 319.24234 6243.964844 337.252716 9778.712891 437.886414 1371.685181 462.269897 11467.060547 END IONS BEGIN IONS TITLE=CCMSLIB00013579594 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579594 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579594 SCANS=573 50.492794 1080.140259 54.493294 1148.777832 56.050087 1609.244751 59.049484 2626.617188 63.296654 1271.435425 66.888863 1344.902832 68.824402 1151.296997 69.401367 1141.649536 70.065376 2594.88208 72.080933 1976.777466 86.096466 7202.556152 101.671051 1243.846436 110.070969 1678.843994 121.102036 1175.05127 126.021996 17710.763672 154.944183 1317.726196 159.116638 1598.004517 185.163452 1240.549194 199.148331 2576.954834 208.063339 2393.397217 209.133698 3117.478027 213.16185 2202.936035 224.284012 1267.772217 227.143372 2808.109131 319.242096 7806.92627 320.240875 1535.317017 337.253296 8880.289062 462.266205 12344.358398 499.790375 1608.95166 516.186035 2489.842041 END IONS BEGIN IONS TITLE=CCMSLIB00013579595 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579595 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579595 SCANS=574 75.044533 9823.151367 76.022133 3896.104248 78.754623 2298.296143 79.050629 3623.578125 79.05481 33045.613281 81.029617 3567.093262 81.034096 29056.601562 81.07048 38920.179688 82.065666 3124.901855 83.049759 19934.667969 83.08596 5498.344238 84.044937 46716.773438 84.081398 23664.921875 85.028862 9284.064453 85.04834 4873.094238 85.065437 23298.009766 86.097 314835.125 87.044571 8319.385742 87.055702 5446.782715 87.094635 3358.513428 87.100235 55450.734375 88.039886 5798.73291 90.055496 22213.367188 91.054749 30711.964844 92.058296 2927.94751 93.03434 3118.980225 93.070396 37601.613281 94.073669 3684.990479 95.049614 31315.318359 95.085983 36887.132812 97.028786 8418.697266 97.065323 30771.050781 98.060555 12130.239258 99.044296 10059.669922 99.080917 7505.648926 101.060036 11248.6875 101.071396 4643.466309 102.055351 17349.949219 103.039421 4453.79248 103.054672 5941.94043 104.053101 9878.959961 104.070435 3607.814209 104.107536 5603.757324 105.03363 4335.049805 105.070305 46247.144531 107.049591 31026.662109 107.085976 47387.351562 108.011566 10813.261719 109.028648 7771.499023 109.065102 43287.609375 109.101517 20733.689453 110.071342 9174.506836 111.044319 14987.398438 111.08123 12968.24707 113.060158 15888.088867 115.039055 19114.158203 115.050705 10365.31543 115.075592 5994.182617 116.016891 4185.419922 116.070915 89772.054688 117.054794 6053.567383 117.068558 14989.378906 117.075119 3851.127686 119.049141 6351.091797 119.085777 41434.949219 120.081085 74827.164062 120.088593 3155.263428 121.028297 4520.874023 121.065025 29998.001953 121.083992 3214.494629 121.10154 26747.515625 123.044044 8338.207031 123.080658 28638.527344 123.116936 12120.418945 124.076004 3320.240479 125.059929 12099.015625 125.096382 10523.820312 126.02211 228730.046875 127.03923 6733.252441 127.075371 9543.129883 127.085777 3856.22876 128.061783 2951.177979 128.078735 2657.441895 129.055267 15611.223633 129.070694 14446.584961 129.102341 13359.402344 130.049713 3501.203857 130.065231 3696.165527 130.086304 10065.899414 131.049072 3789.778809 131.07074 5338.359863 131.085754 34557.863281 132.08049 8398.652344 132.101654 6528.034668 133.065002 18381.224609 133.101288 32552.589844 135.044144 10596.507812 135.053528 2484.22583 135.080383 26967.857422 135.116684 16241.501953 136.061691 55018.074219 136.075516 11995.670898 136.084366 3263.625977 137.059799 21490.324219 137.096191 14861.634766 137.132385 3595.865234 138.054977 2712.53418 139.039078 7097.105469 139.07547 9710.302734 139.111832 4248.763672 140.070343 3573.254639 141.054321 9660.668945 141.065292 4712.839355 141.091949 2881.689941 141.102371 3937.897217 143.070236 6054.522949 143.085709 26495.089844 143.11763 6962.024414 144.011108 4196.756348 144.065842 13230.37207 144.080902 8116.400879 144.101822 5030.518555 145.064774 11958.125977 145.101105 44651.785156 146.117569 88588.453125 147.045288 5891.004883 147.080383 21034.267578 147.118774 31354.236328 149.059845 12296.757812 149.096252 26570.958984 149.132401 8484.40625 150.090485 3225.820801 151.075363 19368.871094 151.111862 6360.384277 152.057022 22573.082031 152.06929 4861.264648 152.107208 12545.967773 153.054672 8901.71582 153.070282 2585.4375 153.091171 8875.592773 153.110672 6542.383301 155.070206 12255.165039 155.083984 14911.522461 157.064651 4060.300537 157.088181 5524.223633 157.101257 38077.742188 157.13327 9231.292969 159.066391 3472.710205 159.079895 16632.458984 159.091904 35811.167969 159.11673 46743.285156 161.060074 8896.87207 161.09613 18891.746094 161.132004 16511.523438 162.076416 6410.287598 163.075363 21088.328125 163.111984 12022.539062 163.147812 4546.264648 164.03746 4491.572266 164.072861 5858.971191 165.054749 6528.824219 165.090958 17028.384766 166.086365 4128.375488 167.070206 13071.354492 167.08548 8389.994141 167.106323 3776.740234 169.064453 5332.594238 169.086868 5079.857422 169.101089 19495.730469 169.13382 5625.209961 170.060349 7115.566895 171.080093 9866.821289 171.116684 31860.882812 173.059311 5022.878418 173.095367 14316.335938 173.132034 18044.681641 175.075302 10135.380859 175.088287 3965.823975 175.111847 16952.671875 175.148148 9259.631836 176.037949 15544.736328 176.09201 8097.787109 177.054626 4636.535645 177.090668 19519.171875 177.127579 8609.667969 179.070251 11732.578125 179.084534 5907.71875 179.106567 10062.240234 180.031097 2642.817871 180.10199 9865.838867 181.085892 11022.172852 181.101547 11053.404297 181.121674 7088.10498 183.065338 5482.942871 183.080078 5081.336426 183.116364 24029.732422 184.133865 16826.224609 185.082001 3069.28418 185.096344 16622.408203 185.132599 44097.179688 185.164413 4631.938477 187.074615 8207.672852 187.111511 13514.856445 187.148178 10639.951172 189.090881 7602.541016 189.127197 10960.006836 189.163696 4543.886719 191.07045 6983.288574 191.106659 11447.915039 191.142929 7229.359863 193.064178 11143.286133 193.085861 10943.505859 193.101395 3703.675293 193.122299 4322.06543 195.080948 3078.759277 195.101425 9097.537109 195.116898 6581.733887 197.079575 3422.625488 197.096222 7897.263184 197.129486 53203.359375 198.131775 21356.917969 199.074249 4441.728027 199.111374 12676.010742 199.148148 52893.855469 199.180435 11908.115234 200.18396 7554.483887 201.090759 9176.780273 201.124557 13845.582031 201.163864 15726.332031 203.068985 5040.291504 203.106094 7734.581055 203.14209 7496.952637 204.098434 14235.536133 205.085526 7238.068848 205.122391 5513.740723 207.100815 10059.392578 207.117874 6045.370117 207.137329 3153.233887 208.063889 68071.265625 209.080307 4821.035156 209.132706 116354.046875 211.11377 4544.945312 211.145508 70841.484375 212.147598 31399.283203 213.126541 11833.368164 213.163605 61186.230469 215.106018 9912.319336 215.140625 13896.201172 215.17952 11271.083984 217.086227 5261.896484 217.120972 3064.86377 217.157913 3961.92749 219.101303 4052.469971 219.137253 3173.937988 221.115204 4044.720703 221.133804 4803.135742 223.095154 3436.437012 223.113831 3523.45459 223.149384 19211.085938 225.126038 7436.155273 225.163361 27394.144531 227.106262 6795.664062 227.143173 98286.898438 227.178192 56058.644531 228.177872 3716.289551 229.084732 3872.71167 229.119858 5553.266113 229.154968 154052.0 230.157883 111174.609375 231.063522 3649.166748 231.100906 5206.060547 231.138123 3269.12793 231.174194 4714.992188 233.116684 6474.736816 233.152618 6387.500488 234.0793 3093.640869 234.120499 2752.848389 235.112625 4004.462891 235.150375 3257.378662 237.164093 21835.773438 239.10817 3319.921875 239.139969 27938.388672 239.179138 11584.168945 240.142731 20902.974609 241.121033 6212.683594 241.15921 17496.382812 241.195129 25584.179688 243.136276 4143.125977 243.173843 16831.267578 245.115921 9484.620117 245.188385 3674.930908 247.1315 4769.411621 248.094666 12381.225586 249.164734 8556.390625 251.14444 3247.624023 251.17926 4516.455566 253.159927 3917.280518 253.195023 5366.98877 255.149429 3767.208984 255.174545 10309.5625 257.121185 4903.085938 257.149536 106517.882812 258.152954 86631.695312 258.174591 1786.466309 259.130157 8803.678711 259.201508 54156.546875 260.096008 5990.987305 260.204987 61874.859375 261.110992 4716.296875 262.108704 4245.946289 263.12915 3056.297607 263.179749 8165.494629 265.194092 4283.591797 267.17392 3483.757812 268.132996 34602.433594 271.136047 3525.400879 271.166809 10399.800781 272.170227 9118.668945 273.146576 3549.38501 274.112122 5622.602539 275.128876 3566.553955 277.194305 6264.194824 279.209656 3023.850098 281.117981 3055.194092 281.191589 3761.536621 281.224792 4290.851562 293.226471 7520.322754 295.205658 15156.573242 295.242432 19702.089844 296.128204 11356.123047 300.127686 5436.074219 309.144073 3345.400879 309.224915 3206.624268 309.258392 11498.532227 314.14035 3840.839844 315.169769 14284.604492 317.173737 4525.536621 319.242004 155101.125 325.142456 3602.770264 332.196686 7662.203613 333.175812 2945.913086 337.25238 297652.875 340.157104 3550.94165 352.156006 12345.583984 352.223175 5403.437988 353.148285 12816.963867 353.224487 8087.130371 354.172516 6928.427734 355.263214 6297.52832 366.173767 3593.921143 368.187561 5691.240723 370.23349 7912.527832 371.239258 16046.788086 373.170502 3146.541992 382.200867 3220.096191 399.180389 6124.35498 403.177032 3671.148438 410.169098 3209.848145 417.190979 5206.204102 420.220093 6139.856445 431.211212 3672.797852 444.258728 4137.707031 447.346375 7159.620117 452.186157 3472.477295 456.311737 3815.077148 462.267181 478305.46875 480.279724 27375.328125 481.205688 4891.756348 484.250946 4195.54248 516.213257 5982.817871 516.263245 36330.535156 516.330322 84978.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013579596 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579596 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579596 SCANS=575 51.36319 2348.510498 55.374836 2487.492676 70.635605 2758.709473 81.069901 2967.878662 93.069984 3512.000732 95.085701 7199.967773 97.434929 2630.494873 105.069496 3227.405518 105.248581 2585.698975 107.085747 3593.707764 114.897026 2843.244141 119.085106 5124.80957 121.101311 4951.875 123.117317 3124.971436 126.022087 45163.179688 135.117203 3524.471924 145.1017 4869.835938 147.116257 5310.527832 159.116745 8362.223633 183.116714 5725.040527 185.132202 5116.62207 199.148331 11647.219727 208.06395 12440.374023 209.132751 21745.650391 211.147675 3801.601562 213.163742 9366.518555 225.164795 4214.263672 227.143326 23446.433594 227.179535 7941.072754 237.163452 4230.460449 241.158096 3159.170654 241.195587 3234.626709 243.173645 3684.346436 277.195038 5014.920898 319.242432 26250.599609 337.25293 44235.894531 462.267151 44461.679688 END IONS BEGIN IONS TITLE=CCMSLIB00013579597 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0151; sirius atomic difference: 2C, 6H, 1N, 2O, 1P; buddy atomic difference: 4C, 1H, 3N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579597 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579597 SCANS=576 55.054707 5871.04248 56.245899 1170.878296 58.041908 1861.709839 59.049564 7596.30127 63.184189 1581.862549 67.015671 1907.197998 67.05468 7752.262207 69.033791 2499.659912 69.069962 2912.983398 70.065384 15506.077148 71.049431 8784.033203 72.081001 2707.411377 73.028633 23864.658203 73.064995 9206.214844 74.02404 1888.017334 74.032219 1252.418091 74.368668 1281.821167 79.054253 3263.125488 80.05468 8899.916992 81.033348 1539.334473 81.070023 16879.646484 83.049225 2479.101074 83.085594 2923.51709 84.044235 1661.580933 84.080948 11977.587891 85.028725 1709.059937 85.064819 5562.200684 86.096466 17968.140625 87.039299 1914.413696 87.04422 39509.261719 89.059753 93290.859375 90.06308 2052.642822 91.054352 6245.994629 93.070129 12567.188477 95.048882 2253.708008 95.085655 11301.200195 97.064499 2270.111816 99.044258 1383.767822 99.080841 2207.162842 102.067642 11642.80957 103.039093 1834.115234 103.075348 2100.337646 105.069771 9979.115234 107.070526 1461.837769 107.085571 16565.019531 109.064613 3177.996826 109.101151 9915.291016 110.071289 5948.124023 111.080772 2377.762695 113.059875 3140.25293 115.075371 6718.29541 116.07058 6906.726562 117.091179 2059.292969 119.085495 10142.068359 120.080551 3031.580811 121.06485 2386.579834 121.101463 13675.260742 123.080246 3544.211426 123.116638 2351.499756 124.080826 1693.636475 125.096428 1926.197266 126.022003 91268.257812 129.089752 1725.662842 130.086288 1427.01123 131.070419 3272.868408 131.085434 2990.068848 133.08606 44978.085938 133.100906 13684.472656 134.089691 1865.207764 135.080566 3242.266846 135.116394 11667.839844 137.095612 1944.686523 139.051483 1583.631104 139.076004 1709.356567 139.11113 1470.250366 143.085648 5623.841309 144.076828 1674.997437 145.101028 11100.999023 145.871841 1483.932007 146.093185 2081.862549 147.116898 12983.71582 148.003983 1487.318726 149.096222 9893.662109 149.132584 5001.909668 151.075806 3050.237793 155.098938 6464.769043 156.077698 5461.69043 157.101425 7829.202148 159.116928 11059.701172 161.095581 1709.417725 161.132324 12133.549805 163.027725 2223.25 163.147675 2415.942139 164.104111 2290.332275 165.090652 3521.356445 166.085632 2243.005859 171.117035 7508.616699 173.132065 7149.766602 175.111816 3255.486572 175.148544 3556.537354 177.112 16442.509766 177.126236 2071.155273 180.101608 1789.890747 183.116623 1897.344116 185.132202 9690.084961 187.148117 11790.433594 189.163269 7329.744141 191.068756 1981.528564 195.118073 1556.991455 196.027618 26073.837891 197.132614 2267.099365 199.132507 15416.165039 199.148636 8211.24707 201.163452 10575.095703 203.179672 6213.200684 207.052643 2658.936768 208.063904 39842.042969 209.13269 9669.210938 211.1483 3070.074463 213.123428 3364.460449 213.164307 16089.266602 215.179703 6582.631836 221.138153 2301.656006 222.077438 1680.021606 223.148407 1988.710449 225.164444 1787.173462 227.14328 3025.981201 227.179367 8578.529297 228.60318 1424.741455 229.158661 2440.710449 233.06958 2163.457764 234.079254 2354.583496 239.178314 2462.110352 241.194473 3191.466797 243.17363 2899.957764 248.094543 1844.599731 249.206039 1522.334839 251.180374 2142.01123 253.194366 3045.393555 254.203018 3340.949951 255.174255 2173.648438 255.210663 14791.398438 257.226105 8371.056641 274.110291 18488.607422 276.089966 10743.522461 284.136475 2508.540771 285.258087 5883.512695 293.225128 2010.285278 295.208771 2575.434326 295.241302 21144.875 313.25293 2419.462646 319.241669 12344.227539 337.167938 1676.794434 337.254486 46513.4375 338.253784 2385.111328 355.263092 1777.923218 389.63797 1637.192627 447.347565 9305.738281 456.234436 1844.432739 462.267151 52815.285156 463.268524 7724.268555 480.278931 27850.039062 481.276428 2152.448486 493.270416 1622.496826 495.926422 2215.78125 498.289154 2798.117188 499.293976 2031.335571 499.771698 3019.174561 500.022736 5432.996094 504.765167 2062.9646 505.015839 3293.18042 505.264221 2396.298828 505.77243 1791.5448 515.297119 15772.883789 516.300476 8414.646484 517.279785 6696.025391 END IONS BEGIN IONS TITLE=CCMSLIB00013579598 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579598 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579598 SCANS=577 57.146202 1754.412109 63.50349 1875.762451 69.099991 2027.489014 108.261322 2060.249023 126.021912 16713.074219 130.055084 1934.922363 145.508865 1928.385132 163.375107 2234.612793 175.244812 2436.524902 199.147797 3641.071533 208.06308 10778.55957 209.131699 4838.199707 227.142944 2689.407227 227.179398 2931.957764 295.206665 2286.33667 319.241241 4811.99707 324.991211 2273.998779 337.250763 21476.587891 462.268463 15484.578125 END IONS BEGIN IONS TITLE=CCMSLIB00013579599 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579599 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579599 SCANS=578 51.233921 1072.079468 83.166779 1204.888306 100.446381 1268.929688 120.08094 1376.133301 126.021957 6785.166992 131.085571 1303.622681 147.236725 1233.820312 162.352875 1316.404785 199.147995 2184.703125 204.061356 1367.604248 209.132523 4930.860352 227.143341 2439.343994 276.427979 1355.740479 319.242737 5735.172852 337.252319 9461.095703 371.176788 1524.210693 462.267731 7860.962402 END IONS BEGIN IONS TITLE=CCMSLIB00013579600 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] taurocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579600 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579600 SCANS=579 55.054478 51241.011719 59.049416 125020.742188 65.794838 9775.762695 67.054276 26936.542969 68.672943 26783.255859 69.069817 15521.207031 73.02832 56941.917969 73.064674 11006.407227 79.054176 42199.742188 81.069931 74198.140625 83.085594 36533.320312 85.06472 37566.4375 87.044083 910607.125 89.059708 159673.546875 91.054359 33889.164062 93.069893 78302.351562 95.085564 90992.46875 97.101379 15682.555664 101.059837 213920.8125 103.039108 24711.134766 103.075333 52471.070312 105.069939 87811.945312 106.727097 9434.09375 107.085495 91388.90625 108.011658 32970.828125 109.064934 12260.199219 109.101486 48696.09375 117.054649 21820.802734 117.069641 21033.318359 117.091057 10660.373047 119.085609 84709.859375 121.101051 55826.390625 122.158531 9724.708984 123.080544 20150.228516 123.116585 17137.201172 126.021866 687429.0625 128.017593 29402.011719 131.070297 32460.835938 131.085556 51700.203125 133.085922 84360.453125 133.101151 68531.585938 135.117157 29092.220703 137.0961 16466.621094 143.085297 50413.015625 145.08696 9100.945312 145.09082 12083.167969 145.10144 111737.039062 147.102036 32204.121094 147.117035 45814.203125 149.096268 24267.443359 149.133133 16133.810547 155.085556 15804.270508 157.101395 120451.789062 159.116974 135853.671875 161.13269 40416.648438 169.101273 51754.683594 171.117004 65743.054688 173.132187 38664.417969 175.11116 17072.625 175.147675 25814.669922 177.111908 13733.043945 181.100601 13740.131836 183.11673 68129.101562 184.121124 11545.666992 185.096542 21555.09375 185.132584 85246.796875 187.111511 15397.967773 187.148087 26370.664062 189.127136 15812.189453 194.109192 13529.955078 195.116592 14252.429688 197.132172 34433.113281 199.148056 123613.648438 201.163528 20736.984375 203.143417 16014.688477 208.064148 157787.546875 209.132568 239201.984375 210.139572 10102.933594 211.148071 77668.40625 213.163406 123533.71875 213.181702 10631.263672 215.144318 14379.704102 215.180527 23993.861328 223.148438 42763.035156 225.16449 54087.375 227.1436 190714.1875 227.178818 99138.445312 229.15863 37116.785156 231.175644 12298.151367 235.148865 15510.322266 237.163223 20279.839844 239.179779 28089.912109 241.159058 28984.236328 241.193726 46560.265625 243.173508 24824.519531 248.094971 21266.181641 251.17778 16483.830078 253.194901 17488.117188 255.174927 18816.236328 262.108948 13304.3125 263.178619 23102.470703 265.194427 14223.454102 269.088989 14488.829102 270.093597 15841.288086 274.107971 13819.020508 277.195068 23216.828125 293.224548 14132.486328 295.205566 33428.578125 295.241669 32049.039062 309.223511 10500.310547 309.258667 27043.318359 317.225403 21742.123047 319.242523 299102.71875 328.157104 16013.362305 335.236298 60436.425781 336.241089 11286.932617 337.252777 656583.25 352.159851 25934.830078 354.173218 16847.496094 355.260529 44518.25 401.454132 11999.766602 462.266907 920511.8125 480.271942 71986.132812 516.185242 11543.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013579601 PEPMASS=516.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0085; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00006581898, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579601 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579601 SCANS=580 77.142433 3228.637207 81.070511 8484.145508 84.04493 24783.708984 84.081612 4533.577637 84.539864 3831.394775 85.065491 5893.777832 86.060654 8249.151367 86.097023 147274.140625 87.100349 10647.52832 91.05455 10657.859375 93.070496 5854.285645 94.066185 4067.874268 95.086082 9947.608398 98.060257 6889.262695 98.09668 3087.029541 103.054665 4211.302734 105.034164 3467.190186 105.070145 9647.875 107.08593 6900.44043 108.011307 3898.227295 109.101433 4546.288574 112.112404 3578.374756 113.102249 3044.458008 114.055336 40724.351562 116.070862 7965.227539 117.070045 8654.28125 119.086067 12133.78125 120.081055 209666.28125 121.101067 7240.525391 123.117096 3355.551025 126.022141 100805.851562 126.09182 3946.475098 130.086273 3950.886719 131.085709 5771.319824 132.101929 17675.271484 133.101364 10705.542969 135.116837 6223.78125 136.075806 5892.850586 138.091415 4186.307617 140.070572 10332.170898 141.065964 13135.595703 143.084686 5980.535156 145.064941 20069.855469 145.101669 9468.630859 147.116913 10834.125977 148.075531 5195.882812 149.095459 3495.100586 152.107147 7063.234375 157.101349 10227.214844 159.116821 16451.917969 161.132187 11864.703125 164.070999 18554.992188 166.086533 26069.369141 168.065216 23739.662109 169.101364 6135.283691 169.131943 4544.858398 171.116623 7469.762695 173.09201 5007.643066 173.13205 8730.552734 175.149246 3433.568359 180.139603 4456.344727 181.133743 8155.509766 182.081497 14576.634766 183.117249 6402.782715 185.097656 3054.189941 185.132492 11088.25293 186.128601 4160.891602 187.148117 4231.363281 189.126968 6397.251953 192.065933 7079.599609 195.114304 5233.525391 196.152405 5817.299805 197.131546 12316.585938 198.131195 5101.112793 199.148438 22518.720703 201.164917 5935.672852 203.142563 4350.202637 206.154663 4135.696777 208.063766 27722.779297 208.133484 5395.654785 209.131409 54205.65625 210.075943 56669.320312 211.145889 18518.265625 212.147842 8105.399414 213.126038 5503.949219 213.163742 29292.494141 214.123459 15784.762695 215.140106 12173.893555 223.147476 13534.932617 224.148117 3988.848389 225.163101 9773.716797 227.142654 28900.589844 227.179581 12275.491211 228.138702 7558.550781 229.156616 17915.337891 231.170715 6023.881836 233.165375 8201.084961 237.163712 8691.654297 238.071136 86962.632812 239.142609 3518.623779 239.176895 11861.447266 240.178711 10070.578125 241.15564 15048.333984 241.195679 8432.293945 242.118347 19721.798828 242.156845 7911.78125 243.134537 11663.303711 244.13446 7111.791992 248.094589 4285.666504 249.164551 5395.177246 254.137817 8688.105469 255.133957 11877.181641 255.173264 5177.262695 256.107269 13421.84082 256.133789 10744.726562 257.149292 28814.867188 258.112274 6043.102539 258.154083 21536.974609 259.146332 3683.781494 261.109283 6821.852051 263.179626 6138.336914 265.155121 3938.331787 267.171021 6189.854004 268.173828 5858.175293 270.112793 4156.237305 271.16571 5860.605469 272.103058 3692.76123 272.167938 7263.592773 277.195679 4679.510742 279.139771 7264.569336 279.17038 131285.109375 281.188416 4577.509277 285.182251 4866.552734 286.183014 4230.054199 288.123077 45018.050781 293.125488 4915.648926 293.183167 4252.72998 295.208069 5611.519531 295.239349 5812.666504 299.19632 4860.895996 300.124451 4246.543945 300.200012 7941.85791 302.139282 10948.574219 305.150543 5974.592285 309.256805 5443.77832 311.148315 3201.937744 311.189087 6824.617188 318.129303 7354.312012 319.206451 5862.937012 319.24176 60949.25 335.197357 3807.846436 335.237213 5432.154297 337.215851 8600.577148 337.252441 116286.617188 339.136658 10415.054688 339.180756 91536.84375 339.220093 5791.837402 340.223511 4520.135254 357.149963 6059.570312 357.22113 9268.568359 368.217621 4471.618652 373.211395 15013.733398 382.20343 5764.789551 385.187073 236245.5 401.207458 163839.109375 417.197418 11955.125 452.314331 4400.536621 462.268097 207818.859375 470.240112 19831.132812 480.283081 17172.111328 516.269836 43676.667969 END IONS BEGIN IONS TITLE=CCMSLIB00013579602 PEPMASS=516.243 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579602 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579602 SCANS=581 74.253731 0.0 74.254333 0.0 74.254944 0.0 79.051163 0.0 79.051834 0.0 79.052498 0.0 79.055168 1808.438965 79.058487 0.0 79.059158 0.0 79.059822 0.0 81.029579 0.0 81.030273 0.0 81.030968 0.0 81.031654 0.0 81.034424 6000.039551 81.038574 0.0 81.039268 0.0 81.039963 0.0 81.066261 0.0 81.066956 0.0 81.06765 0.0 81.068336 0.0 81.071106 10019.108398 81.075256 0.0 81.075943 0.0 81.076637 0.0 83.045868 0.0 83.046585 0.0 83.047302 0.0 83.050896 1716.848877 83.052933 0.0 83.05365 0.0 83.054367 0.0 85.022903 0.0 85.023643 0.0 85.024391 0.0 85.025131 0.0 85.028854 27119.505859 85.034874 0.0 85.035622 0.0 85.036362 0.0 85.037109 0.0 85.061661 0.0 85.062401 0.0 85.063148 0.0 85.066124 1178.565552 85.069092 0.0 85.069832 0.0 85.07058 0.0 86.999146 0.0 86.999916 0.0 87.000687 0.0 87.004532 1394.454102 87.009155 7778.809082 87.012978 0.0 87.013748 0.0 87.014519 0.0 91.050087 0.0 91.050911 0.0 91.051735 0.0 91.055855 4919.904785 91.059135 0.0 91.059959 0.0 91.060783 0.0 93.064857 0.0 93.065712 0.0 93.066559 0.0 93.067413 0.0 93.070816 5878.797852 93.07592 0.0 93.076767 0.0 93.077621 0.0 95.075981 0.0 95.076866 0.0 95.077744 0.0 95.081261 1403.202148 95.085747 8434.976562 95.091805 0.0 95.092682 0.0 95.093559 0.0 97.017815 0.0 97.018723 0.0 97.01963 0.0 97.023254 2480.656494 97.025154 0.0 97.028786 18916.769531 97.035934 0.0 97.036842 0.0 97.03775 0.0 99.038445 0.0 99.039375 0.0 99.040314 0.0 99.041252 0.0 99.045921 6983.485352 99.050575 0.0 99.051514 0.0 99.052444 0.0 103.033295 0.0 103.034286 0.0 103.035278 0.0 103.040245 2179.994141 103.043999 0.0 103.044991 0.0 103.045982 0.0 105.01046 0.0 105.011482 0.0 105.012505 0.0 105.013527 0.0 105.018631 25338.541016 105.025948 0.0 105.02697 0.0 105.027985 0.0 105.029007 0.0 105.063728 0.0 105.064751 0.0 105.065773 0.0 105.066795 0.0 105.070885 5656.603027 105.075981 0.0 105.077003 0.0 105.078018 0.0 107.044388 0.0 107.045441 0.0 107.046494 0.0 107.050697 1785.616821 107.054825 0.0 107.055878 0.0 107.056931 0.0 107.07795 0.0 107.078995 0.0 107.080048 0.0 107.0811 0.0 107.085304 10375.30957 107.091499 0.0 107.092552 0.0 107.093605 0.0 109.020966 0.0 109.022041 0.0 109.023125 0.0 109.028519 19938.326172 109.036217 0.0 109.0373 0.0 109.038383 0.0 109.039459 0.0 109.058907 0.0 109.059982 0.0 109.061066 0.0 109.066467 1936.957886 109.069557 0.0 109.070641 0.0 109.071724 0.0 109.093338 0.0 109.094414 0.0 109.095497 0.0 109.096581 0.0 109.100899 16894.726562 109.108566 0.0 109.10965 0.0 109.110733 0.0 109.111809 0.0 117.027306 0.0 117.028511 0.0 117.029709 0.0 117.034515 1930.693604 117.040504 0.0 117.04171 0.0 117.042908 0.0 119.042763 0.0 119.043999 0.0 119.045227 0.0 119.050156 2085.364746 119.05632 0.0 119.057549 0.0 119.058784 0.0 119.078499 0.0 119.079735 0.0 119.080971 0.0 119.087128 12704.384766 119.094521 0.0 119.095757 0.0 119.096985 0.0 120.081932 0.0 120.083183 0.0 120.084427 0.0 120.090668 1897.78418 120.096909 0.0 120.098152 0.0 120.099403 0.0 121.094307 0.0 121.095573 0.0 121.09684 0.0 121.103157 5176.478027 121.109467 0.0 121.110733 0.0 121.112 0.0 123.108604 0.0 123.109894 0.0 123.111191 0.0 123.117668 2357.90332 123.124146 0.0 123.125443 0.0 123.12674 0.0 124.032387 0.0 124.033691 0.0 124.035004 0.0 124.040245 1311.422607 124.045479 0.0 124.046783 0.0 124.048096 0.0 126.013329 0.0 126.014671 0.0 126.016014 0.0 126.017357 0.0 126.024063 7916.631348 126.029251 0.0 126.030594 0.0 126.031937 0.0 127.028275 0.0 127.029633 0.0 127.030991 0.0 127.032349 0.0 127.039146 38504.425781 127.050163 0.0 127.051529 0.0 127.052887 0.0 127.054245 0.0 127.066467 0.0 127.067825 0.0 127.069183 0.0 127.075981 2568.23584 127.082771 0.0 127.084129 0.0 127.085487 0.0 128.033875 0.0 128.035248 0.0 128.036621 0.0 128.043488 4907.5625 128.050339 0.0 128.051712 0.0 128.053085 0.0 131.077286 0.0 131.078705 0.0 131.080124 0.0 131.08725 8180.162598 131.095779 0.0 131.097198 0.0 131.098618 0.0 133.091629 0.0 133.093079 0.0 133.094543 0.0 133.095993 0.0 133.103271 6392.59375 133.11055 0.0 133.112 0.0 133.113464 0.0 135.070831 0.0 135.072327 0.0 135.073807 0.0 135.081253 2703.212891 135.088699 0.0 135.090195 0.0 135.091675 0.0 135.108063 0.0 135.109558 0.0 135.111038 0.0 135.1185 2486.561768 135.124435 0.0 135.125931 0.0 135.127426 0.0 137.088425 0.0 137.089951 0.0 137.091476 0.0 137.097565 1511.527344 137.103653 0.0 137.105164 0.0 137.106689 0.0 139.065979 0.0 139.067535 0.0 139.069092 0.0 139.076874 1574.519897 139.08313 0.0 139.084686 0.0 139.086243 0.0 143.077011 0.0 143.078629 0.0 143.080246 0.0 143.086746 1389.766602 143.09137 0.0 143.093002 0.0 143.09462 0.0 145.016724 0.0 145.018387 0.0 145.020035 0.0 145.02832 14738.598633 145.038162 0.0 145.039825 0.0 145.041473 0.0 145.049759 12787.432617 145.059708 0.0 145.061371 0.0 145.063034 0.0 145.087891 0.0 145.089554 0.0 145.091202 0.0 145.092865 0.0 145.101151 15501.053711 145.111389 0.0 145.113037 0.0 145.1147 0.0 145.116364 0.0 146.022629 0.0 146.024307 0.0 146.02597 0.0 146.032669 1824.039429 146.041031 0.0 146.042709 0.0 146.044388 0.0 147.023621 0.0 147.025299 0.0 147.026993 0.0 147.035446 1677.084595 147.044083 11982.024414 147.054092 0.0 147.055786 0.0 147.05748 0.0 147.104858 0.0 147.106537 0.0 147.108231 0.0 147.116699 8631.241211 147.126877 0.0 147.128571 0.0 147.130264 0.0 147.131958 0.0 149.086136 0.0 149.08786 0.0 149.089584 0.0 149.098221 1987.703491 149.105133 0.0 149.106857 0.0 149.108582 0.0 149.122406 0.0 149.12413 0.0 149.125854 0.0 149.134491 2426.529541 149.143112 0.0 149.144852 0.0 149.146576 0.0 151.067154 0.0 151.068924 0.0 151.070679 0.0 151.077728 1389.482178 151.084763 0.0 151.086533 0.0 151.088287 0.0 153.078964 0.0 153.08075 0.0 153.08255 0.0 153.091537 3658.747314 153.100571 0.0 153.102371 0.0 153.104172 0.0 157.088669 0.0 157.09053 0.0 157.092392 0.0 157.10173 2498.851318 157.111069 0.0 157.11293 0.0 157.114807 0.0 158.986313 0.0 158.988205 0.0 158.990112 0.0 158.997711 1218.248779 159.005325 0.0 159.007217 0.0 159.009125 0.0 159.016739 0.0 159.018631 0.0 159.020538 0.0 159.022446 0.0 159.030045 7142.547852 159.041458 0.0 159.043365 0.0 159.045273 0.0 159.104263 0.0 159.106171 0.0 159.108078 0.0 159.10997 0.0 159.119492 8473.428711 159.129013 0.0 159.130905 0.0 159.132812 0.0 161.120102 0.0 161.12204 0.0 161.123978 0.0 161.125931 0.0 161.13562 6472.613281 161.145325 0.0 161.147263 0.0 161.1492 0.0 163.051987 0.0 163.053955 0.0 163.055939 0.0 163.063843 1353.716187 163.077667 1804.530762 163.085571 0.0 163.08754 0.0 163.089508 0.0 163.138916 0.0 163.1409 0.0 163.142868 0.0 163.150772 1451.244873 163.158752 0.0 163.160721 0.0 163.162704 0.0 165.081253 0.0 165.083267 0.0 165.085281 0.0 165.093323 1257.040283 165.101364 0.0 165.103378 0.0 165.105392 0.0 167.097321 0.0 167.099365 0.0 167.101425 0.0 167.109619 1346.025757 167.117798 0.0 167.119843 0.0 167.121902 0.0 171.10379 0.0 171.105911 0.0 171.108032 0.0 171.118652 2646.533447 171.129333 0.0 171.13147 0.0 171.133591 0.0 173.082489 0.0 173.084656 0.0 173.086807 0.0 173.09761 2484.831787 173.108414 0.0 173.11058 0.0 173.112732 0.0 173.119217 0.0 173.121384 0.0 173.123535 0.0 173.125702 0.0 173.134338 5109.94873 173.145142 0.0 173.147293 0.0 173.14946 0.0 175.097839 0.0 175.100037 0.0 175.102234 0.0 175.11322 2067.110107 175.124207 0.0 175.126404 0.0 175.128601 0.0 175.135193 0.0 175.137405 0.0 175.139603 0.0 175.148392 1543.753174 175.156708 0.0 175.158905 0.0 175.161102 0.0 177.036377 0.0 177.038605 0.0 177.040833 0.0 177.043076 0.0 177.054245 59878.136719 177.072556 0.0 177.074799 0.0 177.077026 0.0 177.079269 0.0 177.081497 0.0 177.08374 0.0 177.092682 1506.880249 177.101624 0.0 177.103851 0.0 177.106094 0.0 178.044312 0.0 178.046555 0.0 178.048813 0.0 178.060089 16854.519531 178.075851 0.0 178.07811 0.0 178.080368 0.0 179.094528 0.0 179.096802 0.0 179.099075 0.0 179.10817 1611.160767 179.117264 0.0 179.119537 0.0 179.121811 0.0 181.075027 0.0 181.077347 0.0 181.079651 0.0 181.088898 1484.277344 181.098221 0.0 181.100525 0.0 181.102844 0.0 185.119247 0.0 185.121628 0.0 185.124023 0.0 185.133575 2105.59375 185.145523 0.0 185.147919 0.0 185.150299 0.0 186.121933 0.0 186.124344 0.0 186.126755 0.0 186.138794 1765.967896 186.148422 0.0 186.150833 0.0 186.153244 0.0 187.118225 0.0 187.120651 0.0 187.123077 0.0 187.132797 2786.882324 187.137894 0.0 187.147614 50678.699219 187.171646 0.0 187.174072 0.0 187.176514 0.0 188.134781 0.0 188.137222 0.0 188.139679 0.0 188.14212 0.0 188.154358 8307.030273 188.163956 0.0 188.166397 0.0 188.168854 0.0 189.144653 0.0 189.147125 0.0 189.149582 0.0 189.152054 0.0 189.164398 16321.785156 189.179382 0.0 189.181839 0.0 189.184311 0.0 189.186783 0.0 191.091736 0.0 191.094238 0.0 191.096756 0.0 191.109283 2381.214355 191.121811 0.0 191.124313 0.0 191.126816 0.0 191.129333 0.0 191.131836 0.0 191.134338 0.0 191.144363 1938.573242 191.156982 0.0 191.1595 0.0 191.162003 0.0 193.145309 0.0 193.147858 0.0 193.150406 0.0 193.160583 1400.12793 193.170761 0.0 193.173309 0.0 193.175858 0.0 197.116364 0.0 197.118988 0.0 197.121613 0.0 197.13475 5632.125977 197.147873 0.0 197.150497 0.0 197.153122 0.0 199.131989 0.0 199.134659 0.0 199.137314 0.0 199.15065 2388.446045 199.161346 0.0 199.164017 0.0 199.166687 0.0 203.128021 0.0 203.130768 0.0 203.133514 0.0 203.144501 1742.48938 203.155472 0.0 203.158218 0.0 203.160965 0.0 205.128067 0.0 205.130844 0.0 205.133636 0.0 205.144791 1397.079224 205.161499 6185.66748 205.175446 0.0 205.178223 0.0 205.181015 0.0 207.123856 0.0 207.126694 0.0 207.129517 0.0 207.140823 1425.831177 207.15213 0.0 207.154968 0.0 207.157791 0.0 208.045853 0.0 208.048706 0.0 208.051544 0.0 208.065781 2925.118408 208.080017 0.0 208.082855 0.0 208.085709 0.0 209.114502 0.0 209.117371 0.0 209.120239 0.0 209.134583 5005.387207 209.148926 0.0 209.151794 0.0 209.154663 0.0 213.023514 0.0 213.026459 0.0 213.029419 0.0 213.041214 1504.484863 213.053009 0.0 213.055954 0.0 213.058914 0.0 213.10907 0.0 213.112015 0.0 213.11496 0.0 213.11792 0.0 213.12973 5282.551758 213.144485 0.0 213.14743 0.0 213.150391 0.0 213.153336 0.0 213.165146 1663.106323 213.176956 0.0 213.179901 0.0 213.182861 0.0 214.109985 0.0 214.112961 0.0 214.115936 0.0 214.133759 5451.693359 214.145569 0.0 214.148529 0.0 214.151505 0.0 215.120895 0.0 215.123901 0.0 215.126892 0.0 215.129883 0.0 215.141861 13894.537109 215.162918 0.0 215.165924 0.0 215.168915 0.0 215.171906 0.0 216.127121 0.0 216.130142 0.0 216.133148 0.0 216.148224 2585.753662 216.1633 0.0 216.166306 0.0 216.169327 0.0 217.140305 0.0 217.143341 0.0 217.146378 0.0 217.16156 4375.253418 217.176712 0.0 217.179749 0.0 217.182785 0.0 227.123291 0.0 227.126541 0.0 227.129791 0.0 227.146027 2178.615479 227.159012 0.0 227.162262 0.0 227.165497 0.0 227.168747 0.0 227.181747 1441.583496 227.194778 0.0 227.198029 0.0 227.201279 0.0 231.030151 0.0 231.033493 0.0 231.036819 0.0 231.053467 7906.974121 231.070129 0.0 231.073456 0.0 231.076797 0.0 231.116776 0.0 231.120117 0.0 231.123444 0.0 231.126785 0.0 231.140106 10968.201172 231.156799 0.0 231.160141 0.0 231.163467 0.0 232.116547 0.0 232.119904 0.0 232.12326 0.0 232.126617 0.0 232.14003 12594.143555 232.166824 0.0 232.170181 0.0 232.173538 0.0 233.112595 0.0 233.115967 0.0 233.119354 0.0 233.132858 4503.557129 233.153458 116462.523438 233.179932 0.0 233.183319 0.0 233.186691 0.0 233.190063 0.0 234.131927 0.0 234.13533 0.0 234.138733 0.0 234.14212 0.0 234.155716 18176.787109 234.179321 0.0 234.182724 0.0 234.186127 0.0 235.144287 0.0 235.14772 0.0 235.151138 0.0 235.168243 9788.668945 235.189133 0.0 235.192566 0.0 235.195984 0.0 235.199402 0.0 249.039841 0.0 249.043564 0.0 249.047287 0.0 249.06221 2604.19751 249.080841 0.0 249.084579 0.0 249.088303 0.0 249.125595 0.0 249.129333 0.0 249.133057 0.0 249.151703 2394.54126 249.166626 0.0 249.170364 0.0 249.174088 0.0 250.131943 0.0 250.135696 0.0 250.13945 0.0 250.154465 1995.97998 250.16893 0.0 250.172684 0.0 250.176437 0.0 251.136337 0.0 251.140106 0.0 251.14389 0.0 251.147659 0.0 251.162766 10495.380859 251.185928 0.0 251.189713 0.0 251.193481 0.0 251.197266 0.0 252.147827 0.0 252.151627 0.0 252.155426 0.0 252.170609 1494.198975 252.185806 0.0 252.189606 0.0 252.193405 0.0 253.157272 0.0 253.161102 0.0 253.164917 0.0 253.184021 2258.564209 253.199341 0.0 253.203171 0.0 253.206985 0.0 269.089722 0.0 269.093903 0.0 269.098083 0.0 269.119019 5304.556641 269.140015 0.0 269.144196 0.0 269.148376 0.0 291.171326 0.0 291.176025 0.0 291.180725 0.0 291.199585 1418.286255 291.218506 0.0 291.223236 0.0 291.227936 0.0 301.192444 0.0 301.197388 0.0 301.202362 0.0 301.222198 1557.595581 301.242096 0.0 301.24704 0.0 301.252014 0.0 319.206787 0.0 319.212189 0.0 319.21759 0.0 319.244659 6503.866211 319.2771 0.0 319.282532 0.0 319.287933 0.0 320.2099 0.0 320.215332 0.0 320.220764 0.0 320.247955 1600.105713 320.269714 0.0 320.275146 0.0 320.280579 0.0 321.081299 0.0 321.086761 0.0 321.092194 0.0 321.114044 1817.163208 321.129852 0.0 321.135315 0.0 321.140747 0.0 337.206543 0.0 337.212402 0.0 337.218262 0.0 337.224152 0.0 337.25351 11256.373047 337.28891 0.0 337.2948 0.0 337.300659 0.0 337.306549 0.0 338.219208 0.0 338.225098 0.0 338.230988 0.0 338.254608 3883.18335 338.29007 0.0 338.29599 0.0 338.30188 0.0 353.13858 0.0 353.144867 0.0 353.151154 0.0 353.176331 1619.53064 353.201538 0.0 353.207825 0.0 353.214111 0.0 355.110718 0.0 355.117065 0.0 355.123413 0.0 355.129761 0.0 355.155151 5249.831055 355.193268 13708.481445 355.237701 0.0 355.244049 0.0 355.250427 0.0 355.778137 0.0 355.784515 0.0 355.790894 0.0 355.816345 1259.227173 355.841797 0.0 355.848175 0.0 355.854553 0.0 361.075256 0.0 361.081787 0.0 361.088287 0.0 361.114319 2063.046631 361.147156 0.0 361.153656 0.0 361.160156 0.0 427.455139 0.0 427.463531 0.0 427.471924 0.0 427.505463 1337.5979 427.539001 0.0 427.547394 0.0 427.555786 0.0 447.291382 0.0 447.300354 0.0 447.309326 0.0 447.354187 11217.510742 447.408051 0.0 447.417023 0.0 447.425995 0.0 448.298065 0.0 448.307068 0.0 448.316071 0.0 448.325073 0.0 448.361084 4724.574707 448.397461 0.0 448.406494 0.0 448.415497 0.0 462.190643 0.0 462.200073 0.0 462.209473 0.0 462.218903 0.0 462.266052 17461.630859 462.340698 0.0 462.350128 0.0 462.359558 0.0 463.14325 0.0 463.15271 0.0 463.16217 0.0 463.209442 2403.832275 463.275635 8132.307617 463.327271 0.0 463.336731 0.0 463.346191 0.0 515.177124 0.0 515.188171 0.0 515.19928 0.0 515.265808 11027.705078 515.33783 0.0 515.348938 0.0 515.359985 0.0 516.193298 0.0 516.204468 0.0 516.215576 0.0 516.271179 5437.334961 516.303772 0.0 516.314941 0.0 516.32605 0.0 517.150574 0.0 517.161743 0.0 517.172852 0.0 517.184021 0.0 517.239807 14119.415039 517.307556 0.0 517.318726 0.0 517.329895 0.0 517.341003 0.0 518.167969 0.0 518.179138 0.0 518.190369 0.0 518.246277 5267.07666 518.302246 0.0 518.313416 0.0 518.324646 0.0 550.496704 0.0 550.508972 0.0 550.52124 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579603 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0094; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579603 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579603 SCANS=582 55.054859 50426.597656 56.050167 43098.949219 59.049747 9715.222656 60.045059 9630.298828 62.895939 5183.935547 67.054726 46437.769531 67.349785 5569.427246 69.070396 34348.007812 69.489822 16096.626953 69.493858 42925.597656 70.061806 8361.910156 70.065681 243934.453125 71.069 13464.858398 72.08139 77377.632812 79.054733 38139.988281 81.070328 77545.382812 83.049683 6590.813965 83.085915 11600.068359 84.044853 50253.90625 84.081207 141890.140625 85.0289 9378.914062 85.065086 25499.603516 86.096786 186990.46875 87.100082 7832.703125 88.039513 7788.09668 91.054459 55754.910156 93.070221 62281.976562 94.064903 6199.052246 95.049484 8480.803711 95.085823 85419.867188 97.06501 11739.741211 102.055267 25134.519531 104.107201 13426.756836 105.070045 92542.164062 107.085777 81529.25 108.011238 7834.937988 108.089195 7145.277832 109.06456 9029.266602 109.101448 51451.914062 110.071548 75093.304688 115.08625 6495.836426 116.070808 8206.254883 117.070236 23712.181641 119.085678 91623.335938 119.457977 5883.538086 120.081078 47266.738281 121.065224 8670.124023 121.101334 43507.617188 123.080635 8188.523926 124.042625 30733.890625 126.02195 322227.09375 128.017136 6345.083008 129.069962 13384.688477 129.102158 68795.453125 130.086227 6892.435059 131.085312 36118.625 133.101425 68723.445312 135.079834 8206.575195 135.116867 29637.167969 137.045288 20781.882812 139.645447 5500.370117 143.0849 45997.292969 143.117203 7777.009766 145.101044 82455.390625 146.104965 10721.037109 147.116776 54614.753906 148.003555 6465.407715 149.096283 5533.549316 157.101151 73383.460938 159.116928 78869.851562 161.13237 32939.71875 168.513748 5629.79834 169.10083 43952.195312 171.116547 50467.050781 172.120224 8325.616211 173.132095 50913.609375 175.148087 29218.789062 177.128082 8332.941406 181.101089 6687.37793 183.115799 42264.453125 184.072906 13208.741211 184.122025 6716.204102 185.095566 12459.010742 185.132263 50280.839844 187.111023 6272.812012 187.147675 14398.310547 189.126373 7477.859375 191.142075 6419.98291 197.132202 11804.595703 199.147644 49102.230469 201.124817 6607.821289 201.163574 12519.741211 203.143005 12799.527344 207.117249 6360.562988 208.063934 63649.464844 209.132111 74299.109375 210.137039 12626.30957 211.147141 30777.458984 213.163498 35191.492188 215.103531 7104.464355 215.179504 10054.621094 223.147842 12903.579102 225.163544 29403.833984 227.142044 64973.945312 227.17868 35439.847656 229.155014 74293.484375 237.163513 6398.979492 239.178925 11578.707031 241.158295 9741.902344 241.194656 9982.621094 252.182526 6382.031738 253.19487 7120.55127 295.241638 13980.416016 319.241974 66174.96875 336.239105 8852.737305 337.251648 206846.125 338.256378 43434.914062 368.18692 6470.081055 453.299927 9991.558594 454.293396 8408.743164 462.266327 428946.34375 463.268402 117148.390625 464.270081 26199.451172 479.264587 9436.839844 480.276978 56005.054688 481.280365 12638.352539 514.321167 7037.721191 515.280884 63201.742188 516.191101 6810.807129 516.295105 27374.421875 517.316467 80184.53125 518.292664 41785.757812 END IONS BEGIN IONS TITLE=CCMSLIB00013579604 PEPMASS=516.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579604 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579604 SCANS=583 54.392075 164661.546875 55.054722 1178673.875 65.801086 126693.929688 67.054657 880103.25 69.070213 830924.875 75.512344 154631.59375 76.268211 159501.90625 79.054314 1267777.75 81.069946 4075688.25 83.049065 248609.890625 83.085701 765335.6875 85.06485 3983466.0 91.054062 1084643.625 93.069878 2933344.25 95.079926 282594.8125 95.085472 4774071.0 97.101418 209294.140625 97.55191 143952.1875 99.080605 337284.65625 104.34153 160897.84375 105.069771 4161953.5 107.085396 5716888.0 108.011223 1393000.375 109.101105 2969556.75 111.080139 227012.75 117.069603 1065823.375 119.085564 4548321.5 121.101036 3353417.75 123.080307 1312023.375 123.116837 2191848.75 125.096153 773975.0 126.021866 57992900.0 127.025528 175323.765625 129.069809 206069.53125 131.085449 4064597.75 133.100983 4589089.0 135.080078 815878.3125 135.116837 3193103.0 137.096085 1006872.875 137.131943 197642.109375 143.085236 2271299.5 145.101151 5357616.5 147.116714 4425674.0 149.095596 1149853.875 149.132843 1170244.125 151.111816 357202.375 155.08519 786132.75 157.101257 5602261.0 159.11676 9924510.0 161.09613 206903.5625 161.132431 3978107.75 163.111526 687622.0 163.147705 278739.65625 164.037918 1156774.125 165.12764 199938.546875 169.100861 2111152.0 171.11676 4721682.5 173.096619 820370.8125 173.13237 3024146.0 175.111603 1854459.375 175.148026 2288762.5 177.12677 1234257.125 180.032761 219383.125 181.1008 667127.25 183.116943 4180968.0 184.121231 200667.125 185.096466 2117912.5 185.132385 6108610.0 185.148483 327891.0 187.111755 1019760.0625 187.148056 2114045.75 189.127106 1695844.25 189.163086 1149658.125 191.142838 371957.1875 194.047989 344089.65625 195.116409 1036715.6875 196.122772 177645.5 197.132263 2040376.375 199.11084 260249.40625 199.147949 11501301.0 200.151489 352042.09375 201.126984 274425.03125 201.163727 2741167.25 203.142944 1067729.375 203.179565 270676.0 208.06369 17031132.0 209.067566 304384.8125 209.132339 22460220.0 210.135437 1243742.25 211.148148 5735975.0 213.129883 464677.75 213.163696 13046184.0 214.167603 765114.1875 215.143204 1090104.75 215.179108 2100397.75 217.159058 373531.4375 222.079865 747969.0625 223.148224 3418905.0 225.163803 4776148.0 226.008286 202862.484375 226.167526 241252.734375 227.143173 21759372.0 227.178406 10219492.0 228.147385 1096995.125 228.183563 648782.75 229.158463 3831517.25 231.17392 827987.1875 234.078735 1377166.875 235.14798 951956.5625 236.095581 316326.9375 237.163788 2633078.75 238.166901 175217.984375 239.17894 1915968.5 240.182159 200843.5625 241.158768 3384745.0 241.19487 6470091.0 241.217957 298146.25 242.197845 336609.46875 243.174026 2182840.75 244.176682 230445.59375 245.189972 636220.0625 246.078552 214728.625 248.095016 2058755.25 249.164139 1311147.5 250.110992 348949.03125 251.179092 877643.75 253.194641 1443412.0 254.201813 200387.296875 255.174164 2178716.5 255.209381 696154.1875 257.189697 278198.9375 260.095001 950342.8125 262.110352 914267.75 263.17865 1560873.125 265.194214 718874.5625 267.175049 708324.125 267.209869 605088.6875 269.189667 563147.9375 274.109985 1017992.0625 277.194214 1804325.375 279.210693 693673.3125 281.190338 1116667.5 281.225861 856530.375 283.207611 262827.40625 283.23996 360042.65625 286.287415 173252.96875 288.125061 598442.375 291.209625 188688.4375 293.225067 2182692.0 295.205109 2544884.0 295.241272 3257196.25 296.245483 197366.703125 300.12616 643780.875 302.140778 288047.0 309.22226 486653.875 309.257019 1965521.75 314.141357 367193.15625 319.241608 27313068.0 320.245056 3343700.25 328.156921 729312.9375 337.252075 53699348.0 338.255432 7848249.5 340.158051 250940.4375 352.158264 1703130.75 354.173126 1218492.625 355.263916 869347.125 366.172333 617815.625 368.188171 827285.75 380.189758 189861.75 382.206543 191871.5625 420.220673 662733.125 444.254791 312879.625 447.34314 586769.6875 448.348267 187436.875 462.26709 73006488.0 463.270142 12184694.0 463.337311 215607.296875 480.277954 4254905.0 481.279144 815702.8125 498.283813 243191.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013579605 PEPMASS=516.291 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] tauro-beta-muricholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579605 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579605 SCANS=584 77.674385 3136.958496 79.054871 7741.812012 81.070587 20254.830078 83.086296 9807.111328 84.081352 7322.71582 85.065376 6182.393066 86.097092 6056.477539 91.055244 6187.620117 93.070503 11938.451172 95.0494 4077.260986 95.086349 18428.029297 97.101692 8864.070312 99.081017 3808.848877 105.070488 11102.40332 105.744667 3223.907227 107.086273 15515.963867 108.01123 3257.715576 109.065254 3244.292969 109.101715 13800.797852 111.081093 5466.723633 116.071159 4894.016113 119.086113 9602.042969 121.101723 6228.987793 122.447487 2965.527344 123.081055 7432.500977 123.11692 6914.397461 125.096352 7047.65332 126.022331 87678.765625 130.087097 2855.508545 130.122604 9232.000977 131.085419 6541.540527 133.101395 10775.241211 135.080856 4345.178711 135.117264 10415.019531 137.096603 4034.318604 138.127823 21915.919922 138.163818 2891.905518 142.026642 33615.191406 143.086273 3951.715088 145.101151 12453.410156 147.117645 8384.298828 149.096771 4780.580566 149.132858 3484.812744 152.143951 4599.026367 153.091003 5178.260254 154.123276 4002.297363 157.101303 13241.685547 159.117004 13256.688477 161.132477 7054.043945 163.111221 3703.752686 166.12384 4896.63623 169.10173 4776.213867 170.11821 11212.180664 171.116943 7867.468262 173.095779 4352.345703 175.111496 4118.703613 175.148163 4780.331055 177.126923 3700.995117 178.123138 3718.254639 183.117004 10078.103516 184.132751 3185.784424 185.097275 3952.856201 185.133102 11300.939453 187.148514 3647.194092 188.128433 24515.408203 189.11322 3644.827393 192.138885 3489.359131 193.122284 6387.398926 194.11734 5492.70166 197.133255 4156.38623 199.148544 18901.082031 201.127243 3308.881836 201.163727 5618.952637 203.070419 3001.470947 204.044189 9463.595703 208.064224 36697.691406 208.13443 4266.066895 209.132736 46002.015625 210.149261 6343.724121 211.131119 6412.405273 211.148605 10839.530273 212.128586 11550.081055 213.163849 23564.279297 215.144226 5111.793945 223.148865 8245.371094 225.163849 11006.908203 227.143631 47507.3125 227.178345 18433.736328 229.158463 8167.298828 230.139404 29239.451172 237.164749 8157.704102 241.159073 4126.884277 241.195389 10061.93457 243.175049 5876.635742 248.095139 6016.785645 255.174622 4092.800781 264.087006 3385.9104 264.196625 7572.803223 274.111511 3850.655029 275.200104 4280.162109 282.206604 22036.154297 284.224213 3699.009033 288.233459 4349.920898 290.21283 4122.38916 292.226837 7517.359863 293.21106 9674.033203 295.242004 8091.833496 300.217499 20750.521484 303.196747 4356.541992 306.243439 9366.75293 308.221741 5267.344727 309.25946 5074.30957 310.238037 7564.169922 319.242676 62161.714844 324.254547 6554.113281 326.174805 3917.231689 326.233337 3833.602051 328.249298 3337.488525 337.253174 139829.53125 342.264771 17432.650391 354.233856 3622.882568 359.426056 3262.985352 398.253235 5776.777832 426.256927 4170.939453 462.267853 240152.078125 471.271698 10466.353516 480.273895 20151.027344 480.33905 6574.055664 498.279022 9676.503906 498.345947 39644.066406 516.288452 174965.265625 516.352783 147889.703125 END IONS BEGIN IONS TITLE=CCMSLIB00013579606 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0017; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579606 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579606 SCANS=585 79.054886 10016.605469 79.393211 2800.072021 81.03418 20833.919922 81.070419 14117.078125 83.049561 5798.703613 83.086151 21005.599609 85.065529 7824.300781 91.054817 7319.67627 93.070419 10636.3125 95.049805 13696.393555 95.085999 18370.908203 97.065392 3656.829102 97.101952 9324.369141 99.080872 3521.033936 105.070496 13566.293945 107.086212 14100.473633 108.011566 4031.726807 109.065414 5621.237305 109.101555 13625.816406 111.044281 3192.108154 111.080956 10731.992188 116.034904 4623.453125 116.107933 3619.870361 117.070282 3337.404053 119.085693 10519.882812 121.101501 10174.533203 123.08046 7493.945801 125.096542 9206.645508 126.022179 58194.367188 127.075737 2736.09082 129.069778 2834.133301 131.085663 10080.257812 133.101486 10511.925781 135.080582 8392.858398 135.116882 4683.160645 137.059906 6534.663574 137.096344 9613.648438 139.112061 23787.886719 140.10733 5311.641113 141.08989 3087.582764 143.08519 4630.357422 145.100967 11434.592773 147.117096 13486.675781 149.096268 8122.567383 151.075409 3204.394775 151.112167 6342.943848 152.106689 4523.729004 153.091125 5342.340332 154.122482 9600.761719 155.106842 14813.319336 157.101349 13534.505859 159.11705 12063.90625 161.132355 6345.757324 163.111954 10099.149414 165.127335 5374.364258 169.100311 3584.779541 170.117905 43259.800781 171.116699 6688.25 173.117462 15991.328125 173.130997 3801.725586 175.111938 12935.229492 183.116714 3800.800781 184.133148 3808.020264 185.097443 4395.29248 185.132721 4781.146973 188.128906 15516.188477 191.106842 5807.449707 193.122498 65875.929688 196.13414 5330.583008 199.148178 12774.461914 208.063721 22367.041016 209.132523 29264.59375 211.132874 198525.359375 213.164764 16243.570312 215.178772 3432.748779 223.131378 6551.736328 223.150558 4704.438965 224.127472 3685.009033 225.163895 6700.815918 226.144379 4609.924805 227.143936 31616.636719 227.179321 11551.083984 229.1595 3420.931885 237.165848 5506.147949 241.158798 4333.719727 241.195602 6561.464844 243.174057 6543.786133 275.200623 8157.598633 293.210449 56433.773438 295.209534 3274.023193 310.238678 4580.069824 316.702515 3171.836182 319.241669 43855.238281 337.252808 90725.101562 340.212524 6977.785156 358.223022 11108.310547 398.247223 3262.617188 444.259918 4900.924805 462.267761 160817.359375 480.280121 7203.40332 498.35614 13964.227539 516.357849 14960.299805 536.538391 3410.344482 END IONS BEGIN IONS TITLE=CCMSLIB00013579607 PEPMASS=516.295 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579607 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579607 SCANS=586 55.018486 2188.578125 55.054752 5610.018066 56.049973 2247.829834 57.033916 3700.188721 67.054512 10708.366211 69.033783 2401.407471 69.07016 14635.458008 70.065498 9341.375977 71.04937 3129.618164 71.053551 1388.487671 71.073364 1595.422363 71.085716 1547.188843 72.080933 4197.381836 79.054344 12505.391602 79.561516 1541.574829 81.033554 6885.370117 81.07003 20885.953125 83.049271 4857.803223 83.08567 5977.192871 84.044388 1602.694092 84.080856 3732.051514 85.028465 1661.811035 85.064857 5005.225586 85.782494 1491.328613 86.096451 14424.790039 88.03904 3347.193359 91.054253 11247.814453 93.069901 19524.898438 95.048965 7056.324219 95.060158 4066.087402 95.085533 18924.859375 96.068085 2561.588867 96.080734 2028.564331 96.089157 2364.30249 97.064568 4978.95166 99.044121 4106.27832 99.080757 2032.021606 102.054886 2277.182129 104.052444 2373.403564 104.106926 18482.675781 105.069946 14412.448242 107.04895 4885.833496 107.085449 20875.894531 109.064903 9328.783203 109.075981 2131.235107 109.101166 13171.324219 110.027023 3168.330322 110.071274 19026.910156 111.044319 2149.297363 111.080406 4062.921387 112.021767 2874.580566 112.086304 2966.6875 113.05925 2780.254883 114.036797 1565.805298 114.091202 2455.449463 117.069992 8105.037598 118.086105 23265.068359 119.085167 19059.484375 120.08075 43854.378906 121.064621 7131.721191 121.076401 1520.930908 121.101204 16905.140625 123.080162 6896.48584 123.116737 8427.413086 124.999191 1638.598877 126.021881 26126.525391 127.032387 107857.25 128.040329 11909.9375 129.047241 3762.610352 129.06987 4808.070312 129.101837 3031.602539 130.049683 3247.172119 130.064819 2603.662842 131.08548 11817.537109 132.066071 1602.404907 132.080917 1884.557617 132.102097 2733.139648 133.064682 3908.046387 133.100952 15333.561523 134.026993 1983.385742 135.080475 11729.68457 135.116943 11758.167969 136.075241 2999.81665 137.04567 27866.390625 137.056564 2588.761719 137.060211 2957.946777 137.095779 6611.980957 138.055237 23058.902344 139.032394 7774.374512 141.048004 19891.419922 141.069641 1669.573975 143.070068 2081.258545 143.085373 11314.583008 145.064148 2056.098389 145.100967 19447.804688 147.080505 8582.061523 147.116638 12326.105469 149.059555 2584.059326 149.096436 7875.630371 149.132721 2667.179199 150.05748 4066.59082 151.075272 2609.226318 151.111633 11197.391602 152.05574 8524.862305 155.085144 4880.589355 156.076813 13261.889648 157.101059 16961.769531 159.079712 4085.111084 159.091995 2782.245117 159.116776 18168.390625 161.095901 6756.837402 161.131973 10270.94043 163.075287 3033.731934 163.111328 4488.123047 163.147186 1687.745239 165.090744 2849.811035 165.127365 7952.924316 166.085968 11708.155273 167.070145 1918.442993 169.101089 6751.665527 169.980316 1603.609253 171.116776 19787.818359 172.090042 2265.662354 173.095703 4001.990723 173.132385 12973.864258 175.111069 4345.745117 175.148499 5073.825195 176.706665 1639.309082 177.126984 4384.12793 181.09967 1968.922852 183.116364 10406.932617 184.073166 16744.253906 185.037979 9861.722656 185.094925 1886.905762 185.132278 12831.060547 187.110687 4847.572266 187.147797 5453.510742 189.127335 4146.740723 189.163574 2632.418457 190.052917 2012.715942 191.106247 2199.786621 191.143143 12226.182617 192.150482 2093.671387 195.117462 4186.491211 197.132538 7536.619629 199.110718 2394.885498 199.148773 9617.750977 200.105972 2807.222168 201.126541 7671.508789 201.162109 2951.478271 203.143097 4856.536133 205.158401 4528.605957 208.062744 5771.015137 209.132431 15225.111328 211.147354 5910.551758 213.127533 9275.919922 213.16275 10107.850586 214.064758 5250.321289 215.142944 2663.974121 215.17923 3292.83374 216.080215 43892.179688 217.157364 2037.444824 223.147949 2637.147949 225.16362 6365.429199 227.142654 16805.396484 227.178955 5734.541016 229.193527 2571.246582 230.101685 1726.760498 231.137253 3197.587402 232.168686 1895.234985 239.179031 3322.347656 240.186554 2593.095215 241.157684 2992.222412 241.194489 12551.442383 253.195938 2971.459229 255.174515 2546.769287 255.211792 3625.999756 260.131287 3482.985107 265.195435 5387.690918 269.189453 6629.708008 271.205566 79290.789062 272.211639 2899.859863 276.089752 3094.414795 278.174164 1969.323364 283.205414 59554.808594 284.106842 8669.264648 284.213531 13294.629883 295.23996 3603.074219 301.216064 276057.25 302.221924 4947.463867 319.24173 15860.62207 337.252594 25771.476562 355.267365 2526.71875 359.222961 2546.521484 426.157745 3836.829102 462.26709 28714.941406 470.299408 4737.18457 480.276428 2798.760498 486.276794 6764.174805 498.289276 12451.90625 516.299316 38143.261719 END IONS BEGIN IONS TITLE=CCMSLIB00013579608 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579608 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579608 SCANS=587 50.737114 923.524475 54.473534 1620.15564 55.054745 17788.117188 57.070435 5031.341797 57.113705 948.11792 67.054642 27844.966797 69.070236 14714.841797 70.065544 1743.326416 71.049431 1655.704834 77.038452 1219.989136 79.054482 25388.599609 79.275505 1177.547729 81.070122 110519.773438 82.073494 6326.490723 82.804497 1186.197388 83.049316 7175.249512 83.08577 20236.298828 85.064987 72504.257812 85.067604 2732.627441 85.885414 1716.8125 86.068413 1633.175781 86.096519 6517.875 91.051765 1676.739746 91.054352 28058.386719 92.057533 1920.418701 93.070053 65089.8125 94.073448 3022.122314 95.085678 92540.445312 96.033104 1319.404053 96.088974 7374.700195 97.06501 7959.654297 97.101425 11226.196289 99.080627 4510.238281 105.07016 82331.539062 106.073524 5604.790527 107.085808 117362.289062 108.011589 42316.648438 108.08918 10204.280273 109.065147 5948.869629 109.101509 75646.960938 109.10527 2218.646973 110.10482 7590.741211 111.080719 8976.404297 111.117287 1316.9552 117.070229 23368.271484 119.085999 81452.75 120.089493 9276.727539 121.065506 2132.01709 121.101616 104461.539062 122.104866 8551.107422 123.080902 23649.375 123.117256 31116.263672 124.084045 1346.091309 124.120918 2267.555664 125.096626 20535.425781 126.022446 1593740.0 127.02153 9322.481445 127.025757 36979.320312 128.018219 55684.28125 128.026566 6876.305664 129.070374 7550.628906 130.050476 6133.146973 131.086105 57275.433594 132.089462 4928.070312 133.10173 131100.90625 134.105103 9718.618164 135.081024 12463.055664 135.117386 111736.882812 135.122696 2352.994385 136.120728 9604.50293 137.096771 20061.507812 137.133102 6816.430176 139.112457 2880.643066 141.070557 1930.182129 143.085999 32442.107422 143.415573 1107.479248 144.089218 5212.506348 145.101685 101746.453125 146.105133 10823.52832 147.080933 3071.9729 147.11734 157673.1875 148.004501 15249.625977 148.120605 20852.826172 149.096527 20638.013672 149.132874 93565.046875 150.136276 7348.806641 151.112122 17681.048828 152.115921 1970.529907 155.085953 13220.623047 156.089127 1767.146484 157.101471 72163.585938 157.108017 2421.093262 158.104645 8627.416992 159.080811 1870.85144 159.117096 226422.296875 160.120361 33074.316406 161.096222 7129.75293 161.132721 180542.296875 162.135941 19924.71875 163.112015 45011.441406 163.148438 32264.775391 164.038055 10208.470703 164.115601 2524.347412 164.152374 3822.247559 165.128113 9078.921875 167.085892 1618.82312 169.101578 27330.505859 170.104752 1716.449585 171.110046 2576.006104 171.117111 50136.179688 172.120621 9645.583008 173.096664 5492.220215 173.132965 68790.46875 174.100464 1362.576904 174.135895 8454.035156 175.112259 29629.101562 175.148636 110001.507812 176.115692 5165.933105 176.151672 14025.638672 177.12793 65358.023438 177.164322 6883.384277 178.131058 5924.442871 180.03302 9187.300781 180.102554 2038.759399 181.101791 8975.464844 183.117493 55628.554688 184.120758 5578.208984 185.096588 16578.130859 185.133179 101929.09375 186.09967 2235.862793 186.1362 12905.758789 187.112427 18925.71875 187.148788 52318.984375 188.11557 2090.582764 188.152313 7108.268555 189.128098 45064.644531 189.164429 44239.910156 190.131577 6804.177246 190.167511 2627.88916 191.143646 28679.982422 192.146408 3012.371094 193.159409 1620.879883 194.049133 5566.193359 195.117645 15228.75 196.12558 2273.056396 197.133362 44491.035156 198.136551 8779.043945 199.112488 4967.89209 199.149017 154064.96875 200.15242 23628.785156 201.128235 2749.106445 201.164642 132902.34375 202.167999 14213.125 203.143677 30013.302734 203.179993 21359.697266 204.147034 2621.876465 204.183136 1582.962036 205.122314 1588.85498 205.15918 8264.507812 206.048721 6789.987793 208.064438 255653.03125 209.068268 17828.896484 209.133102 204585.046875 210.060471 9041.961914 210.069382 1624.104492 210.136093 40119.082031 211.140778 2436.496094 211.148743 80889.492188 212.151794 13276.041992 213.128281 11238.9375 213.164413 128801.734375 214.167709 24408.386719 215.143555 21030.339844 215.17981 100423.578125 216.182953 9619.682617 217.159119 26206.988281 217.195267 8432.123047 218.162338 2762.904785 219.175278 4878.928223 221.13266 2122.041748 222.079788 15678.583984 223.148529 45957.464844 224.151779 11735.077148 225.128021 1765.583618 225.164108 77032.9375 226.167404 17058.099609 227.143387 189353.203125 227.179733 77103.304688 227.190933 2598.157715 228.146973 33000.625 228.183395 16266.944336 229.149979 2202.577637 229.159073 61165.621094 229.195404 23075.105469 230.162399 7195.74707 231.174637 26583.314453 232.177917 5635.178223 233.18985 1767.659912 234.080063 13033.855469 235.14798 10432.791016 236.095291 7426.116699 236.151794 2612.37085 237.164185 31173.494141 238.167542 5813.759277 239.179749 33297.964844 240.1828 6497.661621 241.158936 52763.214844 241.19545 36070.082031 242.162689 8494.087891 242.199051 7845.534668 243.174881 41427.464844 243.210861 13422.078125 244.178162 7224.74707 245.190292 12570.057617 248.095383 22626.544922 249.164124 16266.399414 250.111511 5912.342285 250.16806 2709.591309 251.17984 15914.46582 252.185181 1592.519775 253.15918 4671.773926 253.195557 17066.316406 254.162125 1778.088379 254.200882 6834.555176 255.175156 17865.822266 255.210999 9368.745117 256.178101 3004.407715 256.213593 1419.438599 257.190674 21321.761719 257.226105 2166.518311 258.194244 1691.019165 259.206085 5085.120605 260.095764 8064.156738 262.111176 20341.380859 263.179901 23861.759766 264.183563 7310.533203 265.195312 13296.141602 267.174469 6195.299316 267.211334 2457.244141 269.189697 8136.787598 271.205963 5674.727051 274.110931 18785.164062 276.126587 13174.568359 277.195648 15015.344727 278.199219 2666.131592 279.211304 6325.872559 280.215424 1625.883667 281.190521 8787.007812 281.226898 5675.931641 283.206085 4685.957031 283.244232 1817.388794 286.11026 2231.48999 288.126892 30737.423828 289.129578 2308.173828 290.14212 2219.874756 291.21109 5314.673828 293.226746 16429.03125 294.229614 1982.280396 295.206177 13218.50293 295.242371 23206.134766 296.208893 1981.944092 296.245514 5072.22998 297.221985 2588.155273 297.258331 9084.693359 300.126831 21085.277344 302.142517 29860.160156 303.144989 2828.161377 307.241302 1559.830444 309.220215 1453.979004 309.258392 16149.923828 310.261475 2254.770996 311.274139 2412.907715 313.216431 1841.128906 314.142578 31415.052734 315.146118 1910.486816 316.157684 19050.728516 317.226929 5320.402832 319.242554 211590.765625 320.245911 58008.476562 321.258514 50865.746094 322.261597 8137.074219 325.251678 1603.330322 327.268463 2340.290527 328.157867 20821.751953 330.173645 7133.132812 335.237061 13767.032227 336.240662 19086.945312 337.253174 356336.1875 338.25647 110460.242188 339.269196 109210.679688 340.158051 6239.78125 340.271942 16186.649414 342.174042 12007.342773 343.178162 1445.997559 344.189209 2165.573975 352.158112 11058.542969 353.162842 1485.336426 354.173615 20945.382812 354.251862 5540.677734 355.263855 58185.78125 356.189911 8525.438477 356.266418 18831.867188 357.278717 2500.1604 366.173492 13104.110352 367.177216 2316.417236 368.189209 15754.051758 369.193268 1528.586914 370.204102 2054.045898 373.273956 4702.883789 380.190338 1526.904907 382.205505 21785.625 384.22052 6842.103027 444.256317 1636.427979 445.26181 1797.161865 447.347046 13416.09375 448.352325 2870.45752 450.268372 7067.308105 461.256042 2195.568359 462.268127 296393.25 463.271423 121365.875 464.283783 456373.53125 465.286865 77078.429688 465.318481 1673.95813 479.267395 5021.735352 480.27887 91875.578125 481.282227 35663.296875 482.239044 1436.985229 482.297913 17883.353516 483.30011 1792.964966 498.288513 2308.129639 500.242401 1642.195923 END IONS BEGIN IONS TITLE=CCMSLIB00013579609 PEPMASS=516.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0059; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003135768, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579609 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579609 SCANS=588 50.348415 768.739563 55.054829 6902.858887 57.070484 1213.560059 59.049679 2462.305176 67.054665 9450.199219 69.033951 1371.559448 69.070259 6693.059082 69.925003 1014.461548 71.049477 1729.8479 72.081207 1590.832031 74.096962 1028.941284 79.054482 9724.283203 81.07016 54190.96875 82.073456 2301.497803 83.049408 2599.947021 83.085785 10546.414062 85.065018 30605.300781 86.06813 1299.065552 86.096703 4710.757324 87.044312 1057.739258 91.054436 9965.452148 93.070099 29869.818359 94.073441 1696.172729 95.049278 1571.42688 95.085701 41955.84375 96.088966 2430.98584 97.06498 5902.812988 97.10128 5401.828613 99.044487 988.963989 99.080711 2482.051025 101.060127 1396.59436 105.070213 32858.253906 106.073517 1254.168091 107.082344 2280.682129 107.085838 53222.667969 107.17942 957.312256 108.011703 15395.125 108.089149 2372.397705 109.065071 1999.549072 109.101562 37063.535156 110.07164 1640.962036 110.105064 1771.438965 111.080833 6330.576172 113.060326 1441.218262 113.096535 1462.008179 117.070442 8065.763184 119.086037 40617.617188 120.081261 2209.947021 120.089226 1410.779907 120.557823 1015.555176 121.065582 2346.265625 121.101677 48207.683594 121.634331 1080.227295 122.104858 2184.054932 123.080994 13681.514648 123.117371 14121.344727 124.043259 9690.323242 124.084206 1238.94397 124.120461 1047.371704 125.046844 1548.032471 125.096664 13503.393555 126.022507 654847.5625 127.022095 1895.415894 127.025795 11003.116211 127.112053 1053.968384 128.018372 23846.033203 128.026749 2327.417725 129.070282 3848.719238 131.086243 22327.244141 133.065613 1308.382935 133.101822 46197.183594 134.105042 6118.947266 135.081039 5931.378906 135.117447 52697.726562 136.120926 6106.297852 137.060745 1234.496704 137.096909 13601.131836 137.133179 1551.242554 139.075912 1112.985107 139.112564 1738.558105 140.497131 1004.641541 143.086044 12366.925781 143.106857 1471.77002 145.101746 41060.964844 146.105026 5211.51123 147.081238 1819.97644 147.117401 65479.210938 147.840729 1061.690308 148.004181 1584.795898 148.120773 5719.086914 149.096527 12950.267578 149.132858 48426.53125 150.100128 1546.828247 150.136337 4684.22168 151.0755 1024.015137 151.112289 6916.53125 151.148972 1350.594604 153.091278 1503.111816 153.128342 1121.746582 155.085999 6424.995117 157.101456 26355.109375 158.104858 1914.898193 159.080444 1405.895142 159.117142 75941.039062 160.120483 8288.020508 161.096359 4019.009277 161.132812 85273.046875 162.135864 9005.756836 163.112 18303.554688 163.148361 23836.023438 164.037872 4267.606934 164.115219 1345.123413 165.0914 1502.677124 165.127838 4623.817383 166.086777 1556.595093 167.106613 1223.590576 169.101593 9979.969727 171.117279 19565.041016 172.120575 5175.61377 173.096756 1736.591309 173.133209 29183.167969 174.136444 4271.461426 175.112396 23200.074219 175.148727 65052.382812 176.115509 1440.85376 176.152039 5253.492676 177.091583 1254.120117 177.127991 22893.759766 177.164124 3841.310059 180.032791 2601.30542 180.102631 2019.455566 181.101944 6380.124512 183.117661 16253.560547 184.120712 1229.469849 185.096741 6689.904297 185.13324 36898.363281 186.136612 6879.213379 187.112381 6010.068848 187.148941 26634.380859 189.128143 16574.417969 189.164505 29736.576172 190.131302 1634.270142 191.143814 13804.496094 193.123184 1208.545776 195.117752 6230.802734 196.028656 2458.024658 197.133698 12923.514648 198.136673 1911.088623 199.113129 1963.941406 199.149094 55670.15625 200.152634 9262.830078 201.128418 1904.238281 201.164734 90243.945312 202.168106 2553.290527 203.107513 1446.994019 203.143509 12765.777344 203.179916 11292.700195 205.1595 5138.144531 206.049118 1875.054932 206.083664 1349.482422 207.08609 1359.106323 207.117783 1243.084961 207.138855 1211.275635 208.064499 132138.234375 209.068344 7951.585938 209.133179 68916.6875 209.14328 2034.741211 210.13649 18395.152344 211.148788 33768.609375 212.15213 4153.822266 213.164459 54844.960938 214.167908 10290.401367 215.144028 7268.239746 215.179962 60378.136719 216.147232 1471.142822 216.183594 7238.246094 217.159073 12978.677734 217.195786 4537.443848 219.175079 1629.343506 222.07988 12713.21582 223.148331 13149.716797 224.059128 2519.801514 224.15184 1845.000366 225.164108 30958.867188 226.16774 4613.070801 227.106827 1106.21167 227.143524 66786.554688 227.179932 41368.570312 228.146896 12698.360352 228.182877 7950.57959 229.159195 23471.976562 229.195526 14843.335938 230.162567 4752.384766 230.198837 1357.610352 231.174988 11584.835938 233.190369 1288.494629 234.079987 4902.127441 235.148895 1315.95874 236.095627 5035.942383 237.164291 11621.413086 238.167801 5402.137207 239.179443 13512.224609 240.183044 4209.446777 241.159073 16658.691406 241.195435 23543.316406 242.162811 1762.667114 242.198425 1852.759888 243.174988 15941.817383 243.211319 12374.485352 244.178085 2023.785645 245.153885 1107.183838 245.190735 4837.65625 248.095657 9989.65625 249.164307 5385.380859 250.110779 4609.07666 251.17981 6155.541504 253.195984 8626.181641 254.201889 1656.019409 255.17482 7940.671875 255.210861 5943.680664 256.214386 1548.006958 257.190521 12383.333984 259.207245 1398.226685 260.095215 4751.424316 262.11142 15715.097656 263.179871 8184.623535 264.184082 2205.431641 265.195221 8264.513672 269.190399 4539.666016 272.092285 1072.135986 273.222107 1158.48877 274.110443 9899.349609 276.127167 8084.783203 277.195465 5655.237793 278.200378 1240.642944 279.210754 4645.878906 281.226227 1768.545532 283.206268 5987.598145 283.241577 1549.957886 288.126709 19200.056641 290.142883 1551.02124 293.226959 7035.68457 294.230652 1686.225464 295.206207 6832.820801 295.242615 13473.037109 296.245941 2115.082764 297.258148 5682.803711 300.126709 10421.517578 302.142548 14652.443359 303.146057 1627.917603 309.222321 2323.177246 309.257843 8403.844727 310.26181 2622.375977 311.237671 1344.741089 311.274414 1733.743896 314.142914 12988.204102 316.157928 12354.505859 319.242554 88865.296875 320.246124 28107.078125 321.258453 45124.261719 322.261444 5569.386719 328.157928 10776.285156 330.173828 5658.450684 337.253174 184371.015625 338.256561 56125.027344 339.269104 85138.78125 340.272827 12276.910156 342.17395 9447.829102 352.15802 2514.948975 354.174194 11172.250977 355.263977 19404.328125 356.190125 7807.305664 356.266876 14077.049805 366.173065 1588.740845 368.189667 8560.166016 370.20575 1447.980835 374.278198 1174.737305 382.205292 10230.892578 383.207581 1749.293945 384.221191 6606.962891 401.306946 1776.067749 408.220001 2085.019043 447.347107 6622.184082 462.268127 189203.5 462.834991 1215.519775 463.270996 65034.226562 464.283844 447029.78125 465.287048 68368.53125 480.27829 49138.246094 480.310791 1842.6698 481.281464 24990.720703 482.295898 25602.072266 483.296814 1274.617065 498.289124 3994.43335 499.293091 4161.962402 500.284424 1483.059937 516.357422 1650.824341 END IONS BEGIN IONS TITLE=CCMSLIB00013579610 PEPMASS=516.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0019; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00000206409, Massbank: Taurocholate) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579610 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579610 SCANS=589 53.8517 1848.035767 58.575718 1587.664062 68.817978 1917.120361 70.065247 1777.342529 81.069939 3560.502197 81.772469 1835.072144 84.058014 1818.025391 85.065086 2161.733154 93.069565 3736.558594 95.08551 2241.413086 99.081078 1988.252686 105.069977 1926.298706 107.085655 3731.805664 109.101059 3218.371582 125.096107 4854.676758 126.021881 11184.116211 131.0858 3180.213623 144.081055 4229.841797 147.116257 3109.39502 154.122681 3368.092529 157.101715 2798.99585 159.116882 3367.656982 171.149033 2544.921875 188.070755 4889.936523 199.148407 2181.922852 200.115814 2489.237549 208.063293 4223.937012 209.133224 2982.09375 213.161835 2698.884277 227.143509 2737.956299 319.240967 10089.439453 337.251617 17741.253906 396.446716 2378.565186 407.144897 2754.349609 462.266754 13921.21875 516.307312 9179.585938 END IONS BEGIN IONS TITLE=CCMSLIB00013579611 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] taurocholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579611 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579611 SCANS=590 55.054478 51241.011719 59.049416 125020.742188 65.794838 9775.762695 67.054276 26936.542969 68.672943 26783.255859 69.069817 15521.207031 73.02832 56941.917969 73.064674 11006.407227 79.054176 42199.742188 81.069931 74198.140625 83.085594 36533.320312 85.06472 37566.4375 87.044083 910607.125 89.059708 159673.546875 91.054359 33889.164062 93.069893 78302.351562 95.085564 90992.46875 97.101379 15682.555664 101.059837 213920.8125 103.039108 24711.134766 103.075333 52471.070312 105.069939 87811.945312 106.727097 9434.09375 107.085495 91388.90625 108.011658 32970.828125 109.064934 12260.199219 109.101486 48696.09375 117.054649 21820.802734 117.069641 21033.318359 117.091057 10660.373047 119.085609 84709.859375 121.101051 55826.390625 122.158531 9724.708984 123.080544 20150.228516 123.116585 17137.201172 126.021866 687429.0625 128.017593 29402.011719 131.070297 32460.835938 131.085556 51700.203125 133.085922 84360.453125 133.101151 68531.585938 135.117157 29092.220703 137.0961 16466.621094 143.085297 50413.015625 145.08696 9100.945312 145.09082 12083.167969 145.10144 111737.039062 147.102036 32204.121094 147.117035 45814.203125 149.096268 24267.443359 149.133133 16133.810547 155.085556 15804.270508 157.101395 120451.789062 159.116974 135853.671875 161.13269 40416.648438 169.101273 51754.683594 171.117004 65743.054688 173.132187 38664.417969 175.11116 17072.625 175.147675 25814.669922 177.111908 13733.043945 181.100601 13740.131836 183.11673 68129.101562 184.121124 11545.666992 185.096542 21555.09375 185.132584 85246.796875 187.111511 15397.967773 187.148087 26370.664062 189.127136 15812.189453 194.109192 13529.955078 195.116592 14252.429688 197.132172 34433.113281 199.148056 123613.648438 201.163528 20736.984375 203.143417 16014.688477 208.064148 157787.546875 209.132568 239201.984375 210.139572 10102.933594 211.148071 77668.40625 213.163406 123533.71875 213.181702 10631.263672 215.144318 14379.704102 215.180527 23993.861328 223.148438 42763.035156 225.16449 54087.375 227.1436 190714.1875 227.178818 99138.445312 229.15863 37116.785156 231.175644 12298.151367 235.148865 15510.322266 237.163223 20279.839844 239.179779 28089.912109 241.159058 28984.236328 241.193726 46560.265625 243.173508 24824.519531 248.094971 21266.181641 251.17778 16483.830078 253.194901 17488.117188 255.174927 18816.236328 262.108948 13304.3125 263.178619 23102.470703 265.194427 14223.454102 269.088989 14488.829102 270.093597 15841.288086 274.107971 13819.020508 277.195068 23216.828125 293.224548 14132.486328 295.205566 33428.578125 295.241669 32049.039062 309.223511 10500.310547 309.258667 27043.318359 317.225403 21742.123047 319.242523 299102.71875 328.157104 16013.362305 335.236298 60436.425781 336.241089 11286.932617 337.252777 656583.25 352.159851 25934.830078 354.173218 16847.496094 355.260529 44518.25 401.454132 11999.766602 462.266907 920511.8125 480.271942 71986.132812 516.185242 11543.160156 END IONS BEGIN IONS TITLE=CCMSLIB00013579612 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0066; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005464699, 2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579612 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579612 SCANS=591 55.018475 5210.653809 55.052776 2861.544678 55.054836 26482.767578 57.034035 6070.230957 57.070595 3933.414795 59.049667 6619.309082 60.07468 2640.320557 61.685841 2992.708008 67.054626 39132.78125 69.030708 2916.200195 69.033798 25966.826172 69.07032 31799.238281 71.049629 23922.867188 71.302261 3175.782471 73.028801 29629.228516 73.065201 4636.230469 74.096649 4120.780273 77.315697 3782.484375 79.05452 38989.292969 80.05468 6815.342285 81.033592 6047.393066 81.07019 100785.5 82.073425 6238.620605 83.049347 33735.523438 83.08567 18594.59375 84.080727 3875.935547 85.028793 26043.027344 85.065002 76592.46875 86.06839 4122.933594 87.04425 49943.816406 88.039513 6012.381348 89.059875 251987.796875 89.153076 3632.287354 90.063248 5626.481934 91.046738 6156.793457 91.054306 30217.144531 92.252655 3112.125 93.070084 88569.1875 94.073402 7026.067383 95.049385 32899.988281 95.085617 107331.226562 95.091309 5090.01123 96.089012 7176.409668 97.028229 4408.918457 97.065033 21050.138672 97.101463 17617.916016 98.419518 3723.265137 99.044159 19634.193359 99.080742 26745.34375 101.059952 6401.045898 102.067627 3603.602539 103.039131 36400.574219 105.070099 70838.273438 106.073334 4378.577148 107.048981 6780.49707 107.085693 105874.304688 108.011612 18871.736328 108.088913 15560.483398 108.944382 3353.675537 109.028404 4559.239258 109.064896 39308.867188 109.101387 123769.304688 110.104393 5731.320312 111.044151 7917.410156 111.080597 15513.858398 113.0597 18480.142578 113.096138 4806.969727 114.625374 3732.217773 116.609146 3249.604492 117.069862 18131.753906 119.048637 3749.539551 119.085632 112149.890625 120.088814 7580.482422 121.065063 19535.640625 121.101265 112613.328125 122.027328 26119.074219 122.104637 6322.881348 123.043907 4115.686035 123.080528 54429.609375 123.11676 35830.160156 125.060242 5940.257812 125.096176 57544.515625 126.022102 888821.125 127.025383 21277.976562 127.03923 13694.698242 127.07518 7150.206055 127.111908 19604.832031 128.017639 50577.292969 129.055298 4750.713867 129.069977 15229.632812 131.07019 14107.639648 131.085815 72979.640625 132.089584 4552.004883 133.065063 4266.047363 133.086044 107267.710938 133.101257 114649.828125 134.10463 14422.950195 135.080826 37413.066406 135.117004 159304.3125 136.120544 6782.201172 137.059753 4765.74707 137.096283 46870.328125 139.0755 5693.214844 139.111694 5450.47168 141.090759 6455.05127 143.085831 32608.917969 143.106781 17983.839844 145.050095 7903.88916 145.101379 131565.625 146.104706 17157.59375 147.08046 20885.986328 147.117111 86150.4375 148.120361 18535.367188 149.096344 45740.882812 149.132797 38852.332031 151.075867 6857.541504 151.112076 19227.761719 151.14801 6300.022949 153.091751 8579.618164 153.127304 4466.532227 155.07103 6578.426758 155.085602 18633.095703 155.10701 17502.457031 157.101547 80392.40625 158.104523 25841.408203 159.080841 15202.317383 159.117126 166286.28125 160.120895 22699.917969 161.096252 17439.501953 161.132858 90012.179688 162.02269 4986.685547 162.136002 7794.04248 163.06102 6585.879883 163.075821 8551.126953 163.11203 39452.183594 163.148438 20263.015625 164.038712 10636.808594 165.091095 8402.729492 165.127426 7254.662598 167.106903 13083.382812 169.101456 40796.914062 170.105255 15418.960938 171.11705 67088.429688 172.12088 14091.90332 173.09668 21877.769531 173.132919 70298.835938 174.136505 7366.831543 175.075409 6442.750488 175.112213 33212.09375 175.148407 80679.914062 177.091141 7666.922363 177.112228 15561.34668 177.127747 24668.535156 177.16391 5159.519043 179.106674 13727.30957 180.032242 4025.16333 181.086517 7942.443359 181.101791 15847.801758 182.106277 4623.265137 183.101776 7215.160645 183.116608 50860.722656 184.120605 14947.649414 185.096008 25064.955078 185.132721 79701.414062 186.136414 20588.351562 187.111755 24145.152344 187.148499 45839.4375 189.091492 5403.276367 189.127502 34754.4375 189.164505 16005.0 190.130554 5862.931152 191.106979 6638.205566 191.143402 22848.564453 193.120422 4940.071289 193.158829 73801.195312 195.101639 3780.420166 195.117157 26759.652344 197.132507 50588.929688 198.136429 22228.875 199.148224 118148.695312 200.151825 29860.650391 201.127411 19617.814453 201.164627 30883.847656 202.168808 3608.141113 203.107529 3912.904785 203.143066 27396.488281 204.147507 5304.243652 205.12323 4573.89502 205.159058 7497.640137 207.139542 4670.927246 208.064148 157367.890625 209.066986 19999.136719 209.13295 244301.28125 210.06015 6575.507324 210.136414 61555.511719 211.114502 4086.425293 211.130478 5044.513184 211.148514 86375.15625 211.169754 103496.820312 212.152359 26420.974609 212.563217 3798.955566 213.129364 25122.841797 213.163971 88345.578125 214.167191 14868.860352 215.143982 34287.136719 215.178986 14347.681641 216.147614 6722.513672 217.123978 5682.256348 217.15921 8462.625977 221.134583 5978.362793 221.154602 3907.029053 222.0802 6928.980957 223.148758 52330.375 224.151886 14301.49707 225.164459 56787.4375 226.16806 14423.234375 227.143677 207446.640625 227.178391 59380.597656 228.146851 45144.984375 228.183655 14677.526367 229.159348 75404.914062 230.162659 17740.435547 231.137436 5458.791016 231.175278 7664.010254 232.177719 4602.803711 233.153915 5742.678711 234.080505 6065.228516 235.148636 28426.291016 236.151596 24345.683594 237.164841 37620.179688 238.167892 6773.271973 239.147018 4428.164062 239.17952 23862.082031 240.181992 5451.251465 241.159637 25629.869141 241.196274 26457.970703 242.162506 7248.199707 243.137894 4707.783203 243.174911 19437.492188 244.178024 13545.620117 245.154678 6048.981934 248.095108 7697.26123 249.16333 16386.763672 250.166779 4563.374023 251.180237 8227.384766 252.18396 4324.733398 253.158936 22438.423828 253.195435 28276.0625 254.16333 15291.092773 254.200455 6884.193359 255.173935 29016.25 255.207886 4037.797363 256.177765 5468.587891 256.214813 4752.25 257.190186 8844.163086 259.169495 4279.884277 260.094513 5433.466309 262.11145 5170.746094 262.167267 4151.532227 263.180542 27063.802734 265.195404 6754.041504 267.174316 7380.268555 269.190887 4312.266602 274.110992 15795.092773 276.127991 5280.069824 277.194244 15038.658203 279.210052 6426.018066 280.179626 5436.655273 280.213165 4511.834961 281.190643 7420.867676 283.242554 6559.245117 291.213165 10776.164062 292.213379 7430.070312 293.225494 24829.691406 294.229736 14674.291992 295.207184 7968.291016 295.241669 16658.564453 296.209351 4211.226074 300.126434 4749.95166 308.245178 15066.454102 309.222412 12849.524414 309.25708 15686.573242 314.141083 7613.183105 316.156586 4170.83252 317.22522 25644.408203 318.230042 58451.210938 319.24234 247942.234375 320.245331 65948.929688 325.252014 15126.219727 326.256927 14705.582031 328.159393 6223.603027 334.227905 14550.154297 335.184174 4022.492432 335.237 56621.015625 336.24054 126898.703125 337.252533 477084.53125 338.256073 146708.046875 339.23114 4003.893311 340.158112 7816.976562 341.214539 5187.821289 351.160583 4882.913086 352.161072 8156.086914 352.237091 8817.354492 353.164703 7753.264648 353.247559 21008.644531 354.174408 24448.212891 354.252197 38277.175781 355.262695 50180.785156 356.268311 6173.323242 372.263092 15454.566406 380.186188 4688.606445 436.253357 6847.208496 447.347656 18860.847656 448.349579 5510.115234 461.254852 62110.992188 462.267487 427351.0625 463.270752 139089.390625 479.266998 51173.316406 480.276764 97856.804688 481.284607 29985.234375 497.27594 20501.972656 498.282013 7690.516113 516.350281 11376.147461 END IONS BEGIN IONS TITLE=CCMSLIB00013579613 PEPMASS=516.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579613 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579613 SCANS=592 50.910057 1842.75769 55.381779 2010.400757 68.375069 2254.977295 70.065292 3547.286377 70.719826 2030.299683 79.054245 2773.890381 81.06987 14645.972656 84.286354 2343.667969 85.064804 11716.033203 86.096443 8911.490234 88.775322 2440.501953 93.069672 3505.936523 95.085487 13598.601562 105.070023 4830.553223 107.08551 14958.196289 109.100868 4688.312988 116.071068 2338.831055 119.085617 8803.120117 121.101151 12546.041992 123.08004 2546.970215 126.021904 229288.59375 131.085754 9915.100586 133.10112 10803.826172 135.117325 16083.185547 137.09642 2433.355469 143.085663 5288.184082 145.100998 19600.763672 147.117157 18959.068359 149.095825 3715.06665 149.132797 5555.442383 150.292847 2445.655273 155.086746 2707.349121 157.100937 10191.206055 159.116898 33634.902344 161.13266 12746.511719 164.036255 3628.84375 169.101242 3906.271484 171.11673 4274.866211 173.132629 11442.132812 175.11171 5456.686035 175.147675 9114.169922 177.127411 2903.187012 183.116928 5758.02002 183.787338 2460.277344 185.132095 13300.486328 187.111084 3569.18042 187.147598 5625.651367 189.127228 9566.563477 189.163742 9664.170898 195.117035 3306.108398 197.131958 3864.266357 199.147644 38604.414062 201.163361 5125.657227 203.143066 3692.471436 208.063705 70018.632812 209.132233 76207.859375 211.147018 19191.597656 213.163162 52371.320312 215.143219 3872.245117 215.179352 4755.373047 222.079147 3716.403076 223.147827 25964.921875 225.163254 21297.533203 227.143265 83630.929688 227.178421 46631.660156 229.158859 11497.448242 234.077576 4913.595215 237.163254 14031.369141 239.178009 17531.353516 241.158585 20883.4375 241.194046 31563.417969 243.174255 11854.326172 248.094971 14002.308594 249.162903 3470.477539 251.180511 2774.34375 253.196259 4340.571777 255.174271 9718.293945 260.094543 8700.385742 262.111084 4536.961914 263.178558 13068.570312 274.110901 17202.894531 277.195129 9731.873047 279.2099 2807.814941 281.188171 5008.245605 288.126282 5324.889648 290.205078 2708.775146 293.225647 5725.725586 295.204376 11123.178711 295.240875 19816.21875 300.125732 3937.474121 302.141144 3942.050049 309.256744 12551.875977 314.141937 11466.850586 316.155487 2871.125977 319.241547 165602.703125 328.15567 2765.9104 337.251831 233149.828125 338.904083 2358.163574 354.173462 4993.323242 355.261475 5051.793457 366.168274 2659.775391 444.25528 2643.665039 462.266357 161651.40625 END IONS BEGIN IONS TITLE=CCMSLIB00013579614 PEPMASS=516.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Spectral Match to Taurocholic acid from NIST14 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579614 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579614 SCANS=593 86.096855 1289.774902 95.086281 1262.88147 112.220802 1222.087769 119.086632 1444.481689 126.022186 9293.987305 136.836029 1199.614014 162.031097 1190.443237 199.151123 1520.193848 208.066833 2153.90918 209.134521 2580.583496 213.166275 2187.031006 226.991974 1093.271606 227.145157 2555.760742 255.094864 1222.865967 319.245392 4841.591797 337.252197 8201.333008 338.258698 2263.4729 410.026978 1273.662476 428.649231 1294.410156 462.266479 11498.479492 463.276001 2317.017822 541.08197 1346.913818 END IONS BEGIN IONS TITLE=CCMSLIB00013579615 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579615 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579615 SCANS=594 50.460987 931.711609 53.598705 957.613586 55.054798 5447.750488 56.049934 1081.192017 56.068035 722.710449 57.033966 1081.638428 57.070282 1319.418701 58.996784 779.109558 59.049606 838.727478 60.044834 1817.175415 60.081356 923.475952 63.043667 714.958252 67.054665 9909.532227 67.391098 796.712524 69.033882 1327.798096 69.07029 7955.824219 70.065498 49038.535156 71.049522 3606.526611 71.06884 2391.731201 72.081093 17663.742188 74.060356 3812.650635 74.07151 969.753479 79.054451 7715.48291 81.033691 1440.001465 81.070137 19248.513672 82.065323 1229.700806 83.049332 3927.196289 83.08567 6188.495605 84.04454 4901.409668 84.080971 21925.980469 85.028633 1127.46814 85.065002 19882.289062 85.564415 867.664673 86.060371 1455.449951 86.096596 97460.8125 87.044212 1751.629272 87.055389 4777.661621 87.100098 3140.202881 88.319107 832.000916 91.054184 7989.311035 93.070007 21023.228516 95.049232 7036.414062 95.060455 2268.539062 95.085701 20193.314453 96.081154 1155.73999 96.088799 1082.48291 97.064941 5569.890137 97.101257 1191.616699 98.931099 786.404663 99.044205 1920.329956 99.080544 2203.642822 102.055199 4176.803223 103.039154 1041.429688 104.053093 3903.160645 104.107162 32559.667969 105.070137 19435.205078 107.049385 4774.078613 107.085777 23443.371094 108.011597 14023.368164 109.065231 10060.00293 109.101509 15098.788086 110.071556 21584.751953 110.197998 892.513855 111.080658 5181.813965 112.08741 1754.330566 112.112373 3805.09082 114.066483 6307.071777 116.070847 7607.650879 117.055008 2162.076904 117.070114 5185.023926 119.085976 19885.763672 120.081207 23759.769531 120.089447 1383.813354 121.065086 6922.251465 121.084457 1206.967529 121.101501 18533.222656 122.104973 1814.581299 122.314903 1186.175415 123.044708 1918.209717 123.080879 12584.689453 123.117355 7345.760254 124.03981 1201.320068 124.076134 2177.537354 125.000397 3937.030029 125.060165 2051.212158 125.096581 3835.211914 126.022408 459244.40625 126.091957 1190.322998 127.021751 3023.999023 127.025841 7730.075684 127.075775 1073.019409 128.018112 11651.796875 128.026352 1764.686279 128.070648 1343.54248 128.107559 5102.133789 129.070328 2037.191528 129.10289 9548.251953 130.050415 11855.152344 130.065216 1357.416992 130.086914 7609.690918 131.070541 1980.699951 131.086044 14600.780273 132.077148 1775.540527 132.102432 3431.344971 133.065414 1291.25708 133.10173 21845.089844 135.080826 7608.736816 135.117371 13008.833984 135.871887 1130.500854 136.062393 1542.958496 136.076309 5040.467285 137.046341 2212.662109 137.06012 4169.10498 137.096542 7828.786621 139.112518 2338.724121 141.091705 1007.594971 143.085938 8378.831055 143.118362 1866.028809 144.136292 932.22113 145.065292 1386.248047 145.1017 22680.566406 146.104813 2013.090698 146.982117 1108.866211 147.081116 1068.168579 147.113327 3010.567871 147.117584 26944.291016 148.12056 4987.120117 149.096298 8752.488281 149.132797 9492.025391 151.111877 5636.607422 152.057007 1216.084717 153.091354 1657.1521 153.127762 942.757324 155.085861 4232.550293 155.107285 1477.889771 156.076981 21946.5 157.080154 1069.821411 157.101486 14873.737305 157.133957 1313.037354 158.10466 1486.925171 159.080933 1984.167358 159.091873 2045.999634 159.117065 51851.527344 160.120468 6385.856934 161.096176 4317.302734 161.132645 36166.859375 162.136017 5076.009766 163.111908 8505.785156 163.148224 4409.054688 163.538742 1094.688965 165.091278 2364.131592 165.127792 1915.74231 166.086624 4728.122559 167.106888 1248.519287 169.101913 7161.740723 169.133728 1201.023682 171.111938 1471.884033 171.117279 6376.961426 173.096848 1409.347778 173.127838 28946.826172 173.133896 5361.272949 174.136932 1395.07959 175.076035 986.996948 175.112381 9242.629883 175.119171 1334.767822 175.148727 15771.084961 176.115494 951.761902 176.152405 1476.22876 177.092133 1145.422607 177.127975 10988.670898 179.106873 1419.867798 180.095596 968.732483 180.102356 8224.136719 181.097336 2179.454346 182.102478 997.454224 183.102524 1068.676025 183.117966 7757.916992 184.07399 84599.507812 185.096268 2263.68042 185.133286 18013.394531 186.136169 1303.431152 187.112442 1601.005615 187.149597 8015.641113 189.091263 978.620422 189.128098 8178.517578 189.164307 1779.946411 190.131439 1289.122803 191.143707 4204.987793 195.117874 4918.442871 197.133057 6365.307129 198.112152 970.901428 199.109238 1544.651245 199.14888 22268.748047 199.181534 3796.560791 200.151672 2155.495361 201.123383 6856.479004 201.1651 7637.996094 203.143616 1806.824829 205.122849 2151.785889 206.117874 1310.750122 208.064392 37055.789062 209.067673 4061.586914 209.133041 28146.439453 210.136887 4583.601074 211.14888 10804.151367 212.152267 3344.532471 213.126846 1418.803467 213.164307 24448.837891 214.167557 2385.729004 215.107681 989.470215 215.140823 3901.85083 215.179398 3587.209229 217.159012 1546.274658 221.132233 1305.276489 223.148224 12864.030273 225.164108 9239.071289 225.196732 1437.419312 227.143311 22500.898438 227.179886 17206.445312 228.14679 5884.504395 228.183319 2284.951416 229.158722 6365.441895 231.136429 1012.808289 231.174545 3947.471436 234.079636 1945.84082 235.147308 1355.781006 237.163849 8104.804199 239.179764 5339.540039 241.158966 7762.349609 241.195343 8549.993164 242.162186 1293.098145 243.174973 4732.727539 248.094559 1390.238647 249.164322 3388.690674 251.179337 2072.731689 253.15892 1042.517822 253.195312 4101.009277 255.174713 2303.750977 255.210953 2284.006104 256.179626 1197.318237 257.154449 1272.901733 257.190491 1399.596191 258.143585 1248.33667 259.201935 1108.693481 260.094727 1433.649658 263.179871 4450.514648 264.135529 1085.153198 265.196045 1194.385376 269.189789 1833.161011 274.110901 1268.289917 274.141724 1143.759155 277.196503 2135.450684 281.190857 1534.953003 288.126617 6028.563965 291.195923 1069.985474 293.227112 1634.003418 294.182007 3844.497314 295.206238 4553.149902 295.242432 7808.235352 296.247467 1244.813721 300.126373 4548.088867 302.142822 1243.441528 303.172577 996.039917 309.221558 1378.441772 309.258698 8867.855469 310.26181 2046.829834 314.14212 3934.963379 315.671173 1174.344238 316.155945 1323.241211 319.242462 39220.25 320.245514 12172.941406 323.084259 1440.359619 325.252808 1375.633911 335.21936 1500.515259 337.253052 96674.679688 338.256317 30729.279297 342.17334 1048.732056 347.161224 1294.759033 352.156952 1672.356812 355.263702 32033.033203 355.285797 1272.753906 356.267395 8705.761719 373.273712 2359.125977 374.277496 1283.229858 416.270752 11723.47168 416.773193 5765.853516 447.346771 4813.336426 448.348846 1524.572632 450.267944 2097.616943 451.270966 1311.857178 462.267883 97404.460938 463.271057 38065.550781 464.269775 4976.830078 480.278259 36207.921875 481.281342 13515.351562 498.292358 5519.865234 500.278015 5316.290527 516.307007 4492.475586 517.319153 3719.969238 518.289368 1526.592529 END IONS BEGIN IONS TITLE=CCMSLIB00013579616 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579616 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579616 SCANS=595 50.460987 931.711609 53.598705 957.613586 55.054798 5447.750488 56.049934 1081.192017 56.068035 722.710449 57.033966 1081.638428 57.070282 1319.418701 58.996784 779.109558 59.049606 838.727478 60.044834 1817.175415 60.081356 923.475952 63.043667 714.958252 67.054665 9909.532227 67.391098 796.712524 69.033882 1327.798096 69.07029 7955.824219 70.065498 49038.535156 71.049522 3606.526611 71.06884 2391.731201 72.081093 17663.742188 74.060356 3812.650635 74.07151 969.753479 79.054451 7715.48291 81.033691 1440.001465 81.070137 19248.513672 82.065323 1229.700806 83.049332 3927.196289 83.08567 6188.495605 84.04454 4901.409668 84.080971 21925.980469 85.028633 1127.46814 85.065002 19882.289062 85.564415 867.664673 86.060371 1455.449951 86.096596 97460.8125 87.044212 1751.629272 87.055389 4777.661621 87.100098 3140.202881 88.319107 832.000916 91.054184 7989.311035 93.070007 21023.228516 95.049232 7036.414062 95.060455 2268.539062 95.085701 20193.314453 96.081154 1155.73999 96.088799 1082.48291 97.064941 5569.890137 97.101257 1191.616699 98.931099 786.404663 99.044205 1920.329956 99.080544 2203.642822 102.055199 4176.803223 103.039154 1041.429688 104.053093 3903.160645 104.107162 32559.667969 105.070137 19435.205078 107.049385 4774.078613 107.085777 23443.371094 108.011597 14023.368164 109.065231 10060.00293 109.101509 15098.788086 110.071556 21584.751953 110.197998 892.513855 111.080658 5181.813965 112.08741 1754.330566 112.112373 3805.09082 114.066483 6307.071777 116.070847 7607.650879 117.055008 2162.076904 117.070114 5185.023926 119.085976 19885.763672 120.081207 23759.769531 120.089447 1383.813354 121.065086 6922.251465 121.084457 1206.967529 121.101501 18533.222656 122.104973 1814.581299 122.314903 1186.175415 123.044708 1918.209717 123.080879 12584.689453 123.117355 7345.760254 124.03981 1201.320068 124.076134 2177.537354 125.000397 3937.030029 125.060165 2051.212158 125.096581 3835.211914 126.022408 459244.40625 126.091957 1190.322998 127.021751 3023.999023 127.025841 7730.075684 127.075775 1073.019409 128.018112 11651.796875 128.026352 1764.686279 128.070648 1343.54248 128.107559 5102.133789 129.070328 2037.191528 129.10289 9548.251953 130.050415 11855.152344 130.065216 1357.416992 130.086914 7609.690918 131.070541 1980.699951 131.086044 14600.780273 132.077148 1775.540527 132.102432 3431.344971 133.065414 1291.25708 133.10173 21845.089844 135.080826 7608.736816 135.117371 13008.833984 135.871887 1130.500854 136.062393 1542.958496 136.076309 5040.467285 137.046341 2212.662109 137.06012 4169.10498 137.096542 7828.786621 139.112518 2338.724121 141.091705 1007.594971 143.085938 8378.831055 143.118362 1866.028809 144.136292 932.22113 145.065292 1386.248047 145.1017 22680.566406 146.104813 2013.090698 146.982117 1108.866211 147.081116 1068.168579 147.113327 3010.567871 147.117584 26944.291016 148.12056 4987.120117 149.096298 8752.488281 149.132797 9492.025391 151.111877 5636.607422 152.057007 1216.084717 153.091354 1657.1521 153.127762 942.757324 155.085861 4232.550293 155.107285 1477.889771 156.076981 21946.5 157.080154 1069.821411 157.101486 14873.737305 157.133957 1313.037354 158.10466 1486.925171 159.080933 1984.167358 159.091873 2045.999634 159.117065 51851.527344 160.120468 6385.856934 161.096176 4317.302734 161.132645 36166.859375 162.136017 5076.009766 163.111908 8505.785156 163.148224 4409.054688 163.538742 1094.688965 165.091278 2364.131592 165.127792 1915.74231 166.086624 4728.122559 167.106888 1248.519287 169.101913 7161.740723 169.133728 1201.023682 171.111938 1471.884033 171.117279 6376.961426 173.096848 1409.347778 173.127838 28946.826172 173.133896 5361.272949 174.136932 1395.07959 175.076035 986.996948 175.112381 9242.629883 175.119171 1334.767822 175.148727 15771.084961 176.115494 951.761902 176.152405 1476.22876 177.092133 1145.422607 177.127975 10988.670898 179.106873 1419.867798 180.095596 968.732483 180.102356 8224.136719 181.097336 2179.454346 182.102478 997.454224 183.102524 1068.676025 183.117966 7757.916992 184.07399 84599.507812 185.096268 2263.68042 185.133286 18013.394531 186.136169 1303.431152 187.112442 1601.005615 187.149597 8015.641113 189.091263 978.620422 189.128098 8178.517578 189.164307 1779.946411 190.131439 1289.122803 191.143707 4204.987793 195.117874 4918.442871 197.133057 6365.307129 198.112152 970.901428 199.109238 1544.651245 199.14888 22268.748047 199.181534 3796.560791 200.151672 2155.495361 201.123383 6856.479004 201.1651 7637.996094 203.143616 1806.824829 205.122849 2151.785889 206.117874 1310.750122 208.064392 37055.789062 209.067673 4061.586914 209.133041 28146.439453 210.136887 4583.601074 211.14888 10804.151367 212.152267 3344.532471 213.126846 1418.803467 213.164307 24448.837891 214.167557 2385.729004 215.107681 989.470215 215.140823 3901.85083 215.179398 3587.209229 217.159012 1546.274658 221.132233 1305.276489 223.148224 12864.030273 225.164108 9239.071289 225.196732 1437.419312 227.143311 22500.898438 227.179886 17206.445312 228.14679 5884.504395 228.183319 2284.951416 229.158722 6365.441895 231.136429 1012.808289 231.174545 3947.471436 234.079636 1945.84082 235.147308 1355.781006 237.163849 8104.804199 239.179764 5339.540039 241.158966 7762.349609 241.195343 8549.993164 242.162186 1293.098145 243.174973 4732.727539 248.094559 1390.238647 249.164322 3388.690674 251.179337 2072.731689 253.15892 1042.517822 253.195312 4101.009277 255.174713 2303.750977 255.210953 2284.006104 256.179626 1197.318237 257.154449 1272.901733 257.190491 1399.596191 258.143585 1248.33667 259.201935 1108.693481 260.094727 1433.649658 263.179871 4450.514648 264.135529 1085.153198 265.196045 1194.385376 269.189789 1833.161011 274.110901 1268.289917 274.141724 1143.759155 277.196503 2135.450684 281.190857 1534.953003 288.126617 6028.563965 291.195923 1069.985474 293.227112 1634.003418 294.182007 3844.497314 295.206238 4553.149902 295.242432 7808.235352 296.247467 1244.813721 300.126373 4548.088867 302.142822 1243.441528 303.172577 996.039917 309.221558 1378.441772 309.258698 8867.855469 310.26181 2046.829834 314.14212 3934.963379 315.671173 1174.344238 316.155945 1323.241211 319.242462 39220.25 320.245514 12172.941406 323.084259 1440.359619 325.252808 1375.633911 335.21936 1500.515259 337.253052 96674.679688 338.256317 30729.279297 342.17334 1048.732056 347.161224 1294.759033 352.156952 1672.356812 355.263702 32033.033203 355.285797 1272.753906 356.267395 8705.761719 373.273712 2359.125977 374.277496 1283.229858 416.270752 11723.47168 416.773193 5765.853516 447.346771 4813.336426 448.348846 1524.572632 450.267944 2097.616943 451.270966 1311.857178 462.267883 97404.460938 463.271057 38065.550781 464.269775 4976.830078 480.278259 36207.921875 481.281342 13515.351562 498.292358 5519.865234 500.278015 5316.290527 516.307007 4492.475586 517.319153 3719.969238 518.289368 1526.592529 END IONS BEGIN IONS TITLE=CCMSLIB00013579617 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579617 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579617 SCANS=596 56.341415 1850.744019 70.065216 2648.229004 76.785233 2015.322021 81.069885 10577.194336 84.044464 9972.316406 85.02845 3690.604736 92.18541 3741.29248 93.069893 3157.584717 95.085472 2816.24707 96.044594 2536.909912 99.080055 3821.856689 105.069824 4578.286621 107.085785 4581.588379 107.370827 2179.108643 109.065094 2106.594971 109.101089 4121.993164 119.085876 3129.295166 120.080284 2279.094482 121.101158 12168.450195 123.116112 3018.077881 126.022064 70918.21875 126.054924 61913.222656 131.086197 4557.435059 133.101364 8535.186523 135.116699 12347.723633 135.1772 2093.351807 138.054993 79788.460938 144.065689 17922.765625 145.101044 5476.527832 147.117126 3701.550537 149.096497 3893.094971 149.132523 3334.415039 157.102097 2223.011719 159.116455 9511.613281 161.13269 12280.139648 162.112335 3239.766602 163.111771 2439.083984 168.065475 34872.519531 173.13205 3815.747803 175.148651 2780.244873 177.054596 3025.508057 185.132706 9644.554688 186.075974 18801.470703 187.147934 14136.668945 189.163467 4599.052734 196.026901 23622.134766 199.14798 5304.391602 201.163818 12440.855469 202.217041 18088.294922 203.179214 9654.270508 204.087021 31036.916016 208.063675 56093.832031 209.132919 9336.078125 213.163773 18333.605469 215.179779 9486.067383 227.142044 13988.239258 227.178909 11240.366211 229.159943 3523.354004 241.158539 2389.414795 241.195511 4733.860352 243.174744 3197.456055 248.095184 3352.781982 253.195084 3488.297119 254.202957 8064.081543 255.173706 2928.531006 255.183777 2298.664062 255.210754 27919.515625 257.226837 3585.820801 263.180969 3167.505859 274.110321 23598.177734 276.090424 12922.425781 277.217102 3636.019043 285.255585 8338.413086 286.110596 3166.858398 293.225555 3115.919434 295.243622 25466.085938 300.126343 3573.890625 309.255127 8560.592773 319.241455 28640.800781 337.252594 83630.695312 362.333801 2668.19873 462.26651 38797.023438 473.718811 2569.150391 480.274628 5275.976074 523.165527 2706.752197 END IONS BEGIN IONS TITLE=CCMSLIB00013579618 PEPMASS=516.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0049; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579618 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579618 SCANS=597 80.418114 1181.644165 84.130684 1227.060913 99.045296 1608.638672 126.021828 13720.658203 133.101349 1199.072754 133.787537 1204.203979 136.606339 1422.383423 145.10025 1693.106934 150.0242 1210.433105 159.116943 2051.695312 199.147705 1456.898193 208.063492 2490.988525 209.132141 2395.596924 213.027374 1420.536987 213.164734 2213.169678 226.967087 1169.002441 227.142792 1596.317017 308.397461 1251.800781 319.241608 6858.094727 320.430298 1453.243164 337.251587 12477.395508 378.908447 1658.624634 462.266449 18994.408203 463.271729 2597.824707 END IONS BEGIN IONS TITLE=CCMSLIB00013579619 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.004; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579619 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579619 SCANS=598 55.018497 8027.738281 55.054993 24029.5625 58.065994 5497.592285 60.045071 60043.28125 60.081413 91157.328125 62.0606 9593.770508 67.054733 50402.507812 69.07045 22411.134766 70.029434 4515.213867 70.065582 29237.853516 71.049698 5819.163574 71.073402 28912.921875 71.086143 7683.257324 72.081268 6142.668457 79.054649 32949.863281 80.362343 4342.071777 81.070343 86092.765625 83.085808 7464.73877 84.081093 33914.871094 85.065186 7174.684082 86.096779 362979.96875 88.039612 6653.60791 91.054619 41938.109375 93.070198 57873.601562 95.085892 50130.457031 96.604637 4972.480957 97.064751 8269.175781 98.984482 31918.935547 104.107193 425703.28125 105.070061 60558.347656 106.050079 111548.898438 107.085693 65937.210938 108.011398 10933.037109 109.101196 37237.855469 110.071198 6091.771484 111.080559 7681.813965 117.070061 17035.269531 119.085762 72845.625 120.080261 8715.589844 120.088409 4961.772461 121.100853 28606.603516 123.080444 7972.09082 123.116882 9616.282227 124.999702 209632.96875 126.021851 221200.28125 129.102341 10772.890625 131.085419 46885.636719 133.100861 42431.269531 135.080704 6988.028809 135.116455 19922.119141 141.069901 8127.807617 142.077209 5102.708008 143.085312 26959.181641 145.101257 45456.703125 147.116837 40866.03125 149.095963 8894.823242 149.132141 5362.340332 151.111984 39604.707031 155.084641 4643.847656 157.100616 46556.753906 159.116241 35224.027344 161.095642 4875.999023 161.13179 10812.449219 163.111023 6534.094727 169.100754 23771.011719 171.116287 29653.099609 173.132126 22073.339844 175.111633 8047.120605 175.147903 8729.37207 177.127151 8959.756836 181.101593 4736.376465 183.116486 20838.025391 184.073151 778921.3125 185.095016 18058.353516 185.131897 22342.330078 187.110519 6554.143066 187.147919 6862.032227 189.127869 8191.34668 197.13237 8615.961914 199.147873 39476.761719 200.150879 4883.629883 201.16394 8995.96582 208.063217 42714.152344 209.132629 58197.316406 210.136017 10876.65918 211.148026 9214.523438 213.164078 35865.078125 223.147736 7613.910645 227.142151 38610.78125 227.178391 19696.6875 229.157867 8339.083008 237.163986 5917.842773 239.177979 9469.291992 241.156998 7688.799805 241.194946 7932.062988 303.230591 23530.845703 319.241852 62525.828125 320.244812 8332.464844 337.251373 120542.210938 338.257111 36073.769531 341.207703 6987.117676 355.262146 9169.146484 359.257721 6752.061035 375.252655 44534.179688 377.267365 76345.914062 391.227356 5222.588379 455.211243 15417.663086 457.232849 22914.130859 462.199707 9488.411133 462.266174 299473.84375 463.269257 99280.273438 464.280579 44777.917969 471.32077 8356.612305 475.243256 32483.783203 480.27832 33503.671875 481.278015 4850.952148 498.25769 6274.834961 500.309662 29229.580078 514.353088 23523.566406 515.343567 6801.438965 518.324524 176721.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013579620 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0048; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00005435574, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579620 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579620 SCANS=599 57.910206 1283.83252 66.019363 1058.101074 81.070335 1214.631714 95.085709 1689.711914 96.512154 1116.188477 105.070061 1607.600464 107.085487 1233.918457 109.102058 1285.108521 110.562584 1284.092285 116.181305 1214.875488 119.866394 1350.908691 122.847008 1189.236572 126.021935 34184.414062 126.029907 1895.858765 159.117905 6961.690918 161.133118 6059.414551 179.952713 1310.077271 199.148697 1500.320435 208.06459 2644.378174 209.132614 2098.488525 319.243073 2339.962891 337.253937 7690.717773 355.264984 1352.17627 444.975769 1579.312012 462.265259 4597.942871 473.457275 1339.711548 517.295654 1336.362427 END IONS BEGIN IONS TITLE=CCMSLIB00013579621 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579621 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579621 SCANS=600 55.443905 1158.261108 59.277027 1247.557617 62.459961 1201.176025 71.115341 988.881592 78.787697 1352.064575 86.338997 1421.593018 96.374794 1316.865601 126.022087 13058.607422 145.100616 1868.108887 159.116791 2884.923584 185.096741 1785.037598 199.147934 4173.22998 208.064774 3849.27002 209.132797 5831.495117 213.16423 4668.151855 220.442337 1617.940552 227.14328 4415.032715 227.178558 2706.551025 295.205566 1742.075317 319.241364 5951.478516 337.252594 15195.073242 347.221436 1341.916748 355.264984 1529.888794 462.266815 20722.158203 END IONS BEGIN IONS TITLE=CCMSLIB00013579622 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579622 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579622 SCANS=601 51.600586 914.107361 55.054989 2208.476074 57.034035 1027.972412 57.070404 1451.373047 67.054733 1572.125122 69.070648 2096.636475 71.086342 1652.107788 76.008995 1045.720459 79.054871 1527.871094 81.034386 1104.732788 81.07074 6606.858887 83.086212 1890.590088 85.065468 2142.10083 86.096886 2856.840576 91.054901 5202.803711 93.070679 6960.931641 95.049599 1287.393799 95.085587 13887.939453 97.06514 4241.074219 97.10202 1930.655151 99.081154 2272.04126 99.113235 1280.950195 104.107834 2789.516846 105.070946 7147.96875 107.050095 2328.605713 107.086723 11223.010742 107.666107 1024.133911 109.102379 7289.085449 110.341003 1053.885376 111.044579 1095.426758 111.081291 2348.413574 113.097328 8114.054688 115.899933 1077.708374 118.086975 1284.807251 119.086967 7094.678223 121.066185 1506.741211 121.102577 8155.891602 123.081604 2469.005615 123.117287 1874.601562 125.097382 2600.25415 126.022026 49906.40625 126.100128 1133.904175 131.087341 5224.666992 133.102844 7860.479004 135.081879 4458.316406 135.118637 6956.277344 137.061462 1769.018799 137.097748 1793.87793 139.076828 2594.928711 139.113205 1835.788208 140.097275 1180.065918 142.939697 1713.615967 143.086731 1578.886963 145.101257 9031.991211 147.081314 2585.896484 147.117142 10321.710938 148.477493 1103.406372 149.06163 1274.764648 149.09787 2805.305176 149.134598 6373.282227 151.039566 1237.827637 151.112549 2063.541016 153.09259 1892.830811 157.102432 4415.787598 159.116653 10082.344727 160.121185 1453.204346 161.097168 2237.276123 161.132278 11681.056641 163.113907 5582.278809 165.092743 1649.269653 165.128952 1491.562134 166.086243 47679.234375 167.072159 1955.061401 167.091797 10500.918945 167.109192 1239.868286 169.102356 1514.455078 171.11908 5827.540039 172.123459 1340.251709 173.098846 1680.428955 173.120453 1228.01001 173.134903 7203.154785 175.113785 2832.630371 175.150375 6154.362793 177.128754 1856.165771 180.103821 2283.940186 183.103653 1257.505981 183.118851 1933.643799 184.07579 4496.163086 185.098022 2380.791748 185.135086 5170.428711 187.114273 1641.086304 187.15094 5171.435059 189.129166 2842.733643 189.165314 2138.389404 191.145676 1765.6698 193.122986 1446.028442 197.133789 1392.537354 199.151276 7494.708496 201.166977 6164.576172 203.145187 2467.761963 205.160049 1228.07251 207.140793 1558.694336 208.063889 9110.741211 209.13327 9739.845703 211.150848 7231.486328 213.167023 8491.667969 215.145401 1705.216797 215.180801 2592.770264 217.160095 1572.799561 223.079224 1506.398682 223.150757 2199.903076 225.094681 6340.118652 225.165878 5190.00293 226.096085 1213.078125 227.146912 6606.19043 227.183182 7152.224121 229.161285 2672.87085 231.1763 1647.637451 237.166 1564.120728 239.182358 4899.210938 241.197464 2079.696289 243.176926 2800.914062 243.212845 1509.024292 251.183136 2240.594482 253.197449 2140.805908 261.18866 1621.327515 288.129547 1669.748413 291.174072 4958.591309 292.17746 2438.395996 295.244019 1705.797607 298.11264 5155.871582 299.113464 1726.671997 314.141113 1315.662842 319.241241 11930.449219 337.252716 14401.331055 338.26239 5199.407227 339.272125 4737.058105 349.294525 7002.729004 355.26767 2225.870605 365.290253 2128.017822 366.295898 1368.833984 367.299774 21338.615234 383.301239 7409.847656 384.301361 4425.252441 385.312164 17299.373047 390.169373 37848.832031 391.173645 34428.550781 392.177338 2495.251221 393.133698 8161.405273 413.238617 1629.951416 420.216797 1338.758545 447.355713 7114.536133 449.264282 2294.328125 462.267365 21304.458984 463.280304 7317.206055 464.28363 35556.617188 465.293518 6063.765625 467.27301 2210.94458 480.286041 7054.396484 481.289246 1786.838867 499.569977 1671.416504 517.331116 1205.542725 END IONS BEGIN IONS TITLE=CCMSLIB00013579623 PEPMASS=433.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,12a-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579623 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579623 SCANS=602 54.632984 1160.217041 55.018223 1543.684204 55.05476 9236.651367 56.049915 1540.686401 57.034019 7978.979004 57.070488 5916.567383 59.049637 3595.187256 60.044994 1416.23999 67.054558 30612.796875 67.057793 1811.023804 69.033859 1689.297363 69.070129 13405.682617 70.065369 11566.838867 71.049446 8124.155273 71.08577 2727.507324 72.081161 5982.658691 76.218292 1308.483276 79.054359 14659.134766 81.033661 1712.442383 81.070038 65375.574219 82.073311 1405.203491 83.049263 3597.291016 83.085632 11338.642578 84.080803 14616.964844 84.468025 1375.889282 85.028641 5896.130859 85.064888 22909.994141 86.096367 15648.973633 87.044083 10830.862305 88.039215 2174.158691 89.059753 50715.042969 90.063194 1787.509033 90.176918 1393.352051 91.054443 13964.34375 93.069939 35933.894531 95.049255 7262.929688 95.085518 40925.101562 96.088921 1613.297241 97.064713 8475.828125 97.101204 7269.532715 99.044037 2075.217285 99.080429 12834.995117 99.43676 1203.955688 101.059715 2377.092285 105.06987 25608.095703 107.049271 2342.711426 107.085526 40260.519531 108.088936 2481.881348 109.064934 10428.586914 109.101295 42079.789062 110.071594 2105.235352 110.104439 1650.614136 111.080513 7745.310547 111.116402 1556.069214 113.059738 2045.117065 113.095985 7461.104492 115.075607 3054.707031 117.069992 8321.042969 119.085495 65718.5 120.080627 2154.126709 120.835457 1260.582275 121.064667 2825.884277 121.101181 38231.238281 122.027061 3205.193848 122.104355 1613.091919 123.080429 13275.119141 123.116936 24729.029297 124.075569 3480.715088 125.096092 9255.793945 126.099976 1708.158447 127.075256 1930.074219 128.071228 1736.023071 129.07016 2309.968994 129.101913 2259.731445 131.070221 2623.07666 131.085373 21151.685547 133.085968 31726.060547 133.100922 28593.324219 134.089127 2272.970215 134.104889 2554.159912 135.08078 7469.611328 135.116806 33931.792969 136.075317 1873.059448 137.060013 1674.456909 137.09613 2578.811523 137.132675 2810.573486 139.111877 1813.459473 141.090805 12948.402344 143.086273 10417.856445 143.106644 10784.567383 145.101273 28128.496094 146.104797 2145.622314 147.080704 1627.262085 147.116882 25744.363281 148.120682 1790.98291 149.096191 10452.022461 149.132675 24054.802734 150.136337 2073.741211 151.075485 7847.95166 151.112152 3121.352295 155.106628 16029.454102 156.077011 1642.149048 157.089371 2389.579834 157.10112 16954.933594 159.102203 11594.861328 159.11705 54648.710938 161.096268 1928.06665 161.132477 18193.429688 162.112747 6758.635742 162.136169 1941.805664 163.112717 3489.493164 163.14859 6202.204102 165.091599 7495.489258 165.126755 2841.315186 166.086441 2020.975586 167.070282 1569.50354 169.101471 9504.198242 171.116943 14952.339844 173.096268 3272.674072 173.117294 32625.859375 173.132721 18675.667969 174.136581 1457.252686 175.111618 9584.811523 175.148575 8571.279297 175.897812 1576.779297 177.091614 2994.624512 177.112839 4399.827148 177.127274 36913.785156 177.163818 1750.020142 180.102341 2268.692871 181.122375 2192.670166 183.10173 3015.07666 183.116898 7622.597168 185.097122 1873.799316 185.132492 17573.806641 187.1483 11240.610352 189.127396 2710.585205 189.163727 7558.64209 191.106888 10100.197266 193.121933 1607.139771 195.138519 3368.057129 197.132996 8256.545898 199.110886 2453.483643 199.132416 2462.761963 199.148346 19135.0 201.12767 2299.754883 201.164032 9033.636719 203.142242 3549.581787 203.179932 3293.093994 207.118118 1752.899658 209.132324 5908.423828 211.148239 13669.650391 213.163681 23138.296875 214.166397 3055.542969 215.143219 2532.472656 215.179657 9747.849609 216.182587 1738.393555 217.158691 3162.141113 219.138458 3242.125244 223.148026 2885.465332 225.164474 7902.129883 227.143997 2085.953613 227.179642 11547.759766 228.104919 1625.225708 228.182755 1717.45105 229.159363 7303.140625 229.19455 3171.694336 231.175568 5933.275879 235.132782 3193.122559 236.136093 2114.556152 237.147217 20684.509766 239.180481 3221.524414 241.195862 10637.250977 243.174332 2651.610352 243.209473 2279.531982 245.152588 2245.587891 251.179092 13667.462891 253.195099 26995.298828 255.211243 12178.87207 265.19519 3246.676025 267.212494 2575.400391 269.190277 6140.308105 269.226105 2199.408691 271.205566 5868.974609 277.216705 8959.918945 279.21048 5687.95166 281.226532 12635.772461 283.239929 3244.841309 287.200317 2082.312744 289.21405 1778.523315 293.208435 2285.095215 295.226807 8201.595703 297.168884 22206.423828 305.227753 2607.988037 307.242279 5412.010254 316.159851 2306.880371 319.240784 2316.345215 321.257538 8418.996094 323.236633 3104.628174 325.251892 2586.782227 335.237976 1759.273804 339.269226 10370.729492 350.616486 1558.171875 351.231476 1824.821167 355.263 8250.30957 356.266998 2237.060059 361.290222 7794.999512 363.307312 2977.210449 370.24115 2429.592773 379.227142 2428.36499 379.300354 27087.964844 380.30246 3383.394531 397.262451 2000.910034 397.311066 47890.382812 398.313293 2110.083496 414.305634 3403.927979 415.258148 5205.325684 415.320709 36290.390625 416.245667 10222.898438 416.324402 2886.734863 432.27829 8860.31543 433.210144 19434.996094 433.259918 8237.12793 433.311127 16008.838867 434.253296 8951.080078 434.302795 2806.705811 447.347595 11845.098633 448.350006 3152.917236 END IONS BEGIN IONS TITLE=CCMSLIB00013579624 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579624 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579624 SCANS=603 57.724422 1058.209229 62.290607 1142.576538 71.974854 1076.838501 74.09095 1278.8125 78.30294 1168.93396 86.096657 1781.972778 89.116051 1526.934814 100.700668 1215.023926 107.085701 1370.512329 121.101738 1287.230225 126.021965 9750.18457 159.117111 1811.692871 161.13324 1533.849121 173.96788 1533.480103 182.74733 1316.920044 193.882034 1261.001465 199.148254 1843.378906 209.13205 2607.592529 319.242615 5163.577637 337.252686 8200.922852 462.267944 11726.850586 463.279297 1515.617432 505.630768 1470.848877 END IONS BEGIN IONS TITLE=CCMSLIB00013579625 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579625 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579625 SCANS=604 50.539909 1303.584961 61.144421 1409.648804 81.070221 1884.664917 85.027802 1232.500977 121.101639 1594.581543 125.190056 1705.665649 126.022186 15723.612305 133.101929 1678.223022 145.101334 1800.25708 147.116745 2377.022705 157.099762 1842.842529 159.117249 3427.602783 171.118362 1416.1604 185.133072 2062.294434 195.852966 1383.495117 197.133057 2089.631104 199.148819 4503.557617 208.064407 3692.68457 209.132721 8602.047852 211.148727 1619.349121 213.163742 3991.237793 225.164352 2139.304932 226.019608 1483.898315 227.144287 7586.588867 227.179489 3386.301758 237.162354 1922.307129 241.195938 1840.791138 248.095398 1595.579102 295.206482 2633.937256 295.239349 1684.807495 310.835175 1643.812866 319.242157 9522.199219 337.252899 19876.578125 426.356873 1511.68396 462.267883 25895.923828 462.328278 1202.564087 END IONS BEGIN IONS TITLE=CCMSLIB00013579626 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579626 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579626 SCANS=605 51.158527 1400.648071 55.422348 1015.435303 56.676815 1053.532227 58.753349 1137.151855 62.668991 1217.245728 119.735313 1520.748413 126.02224 7740.443848 199.149292 2161.518311 208.064529 3140.394287 209.132645 3354.439453 213.165955 1394.062378 225.164948 1339.291992 319.24173 2840.351807 337.251953 7929.625488 462.26532 12376.567383 END IONS BEGIN IONS TITLE=CCMSLIB00013579627 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579627 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579627 SCANS=606 58.474869 1779.830566 65.925041 4335.219727 68.351715 1949.045776 90.760796 1887.143433 95.267052 2064.649902 97.926987 3833.708496 104.018471 1703.389648 107.085968 2555.272217 126.021988 19474.818359 131.085419 2258.624756 157.100815 3517.134521 199.14827 3121.000977 209.132996 3655.719482 227.141998 3264.630615 241.195999 2337.966553 319.240234 4098.068359 337.252502 11526.859375 462.267365 36688.125 END IONS BEGIN IONS TITLE=CCMSLIB00013579628 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579628 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579628 SCANS=607 50.566509 1928.487915 57.12011 2206.516113 57.900261 2456.992188 89.725288 3656.081299 116.6241 2810.900146 126.022018 22409.591797 145.101761 4083.02417 159.117157 3136.579346 161.132751 2901.463867 199.147934 4847.484375 203.128937 2849.554932 203.8591 3144.994629 208.064133 5227.831055 209.132767 8679.857422 211.149445 2762.049805 213.164047 4831.400391 227.143311 6551.014648 233.280411 2820.559326 319.241852 9668.380859 337.253204 17294.621094 352.755798 3042.976807 383.647156 3149.727783 462.267975 22820.035156 END IONS BEGIN IONS TITLE=CCMSLIB00013579629 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579629 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579629 SCANS=608 50.234356 1246.808472 51.504185 1214.728638 57.624588 1498.414062 60.68602 1073.453735 61.040398 1348.696289 62.060097 1490.366821 64.300308 1239.507324 67.054634 1973.562622 69.070068 1833.749146 73.028641 1755.117065 75.810257 1281.139526 77.766983 1137.86438 80.580421 1606.621338 81.069984 7482.140625 85.028511 2815.305908 85.06498 2872.167969 93.069923 7968.378418 95.01226 1816.204102 95.085663 12482.908203 95.734131 1366.240845 97.101341 2137.436279 105.069878 6189.57959 107.085732 11547.442383 109.101242 15507.50293 111.117004 5516.748535 114.066269 2363.698975 119.085747 6696.355957 121.101067 11025.825195 123.080772 2125.442139 123.116692 11357.925781 126.021866 53806.519531 131.033905 2593.470459 131.08577 1850.130981 133.101181 8261.944336 135.116745 6760.813477 137.09613 11220.632812 139.038605 9772.842773 141.018036 16337.151367 143.085724 2950.873047 145.10141 7405.537109 147.116776 7499.131836 147.799133 1436.224976 148.5569 1270.994995 149.0961 233039.203125 150.099747 11472.480469 151.038849 1581.774658 151.111862 5691.151855 157.100861 6967.493652 157.12236 2404.286865 159.029526 2546.042725 159.116669 9957.766602 161.132767 5609.644531 163.147675 2144.364014 165.091248 6968.212402 169.101028 1596.02002 169.122116 6147.538086 171.11705 5558.89209 173.131775 10134.28125 175.111496 2522.70459 175.148224 1895.317261 177.127808 1803.278076 181.064957 1328.198853 183.117065 2577.520996 185.096298 1691.296997 185.132477 10149.810547 187.148132 2635.051514 189.126938 12883.179688 191.142563 2365.545898 192.604919 1563.620117 197.081818 2155.378662 197.131912 2114.104736 199.148254 13607.068359 201.126602 1975.356445 201.16304 2863.575439 203.142624 2589.278076 208.063446 14114.157227 209.132385 20098.236328 211.148071 8025.348145 213.163651 14978.455078 215.17894 1961.906738 223.147949 2150.558105 225.163925 3264.664062 227.143616 16717.285156 227.178604 9893.024414 229.158386 1787.005005 237.164429 1778.760864 241.158356 2967.858154 241.195816 5859.14209 259.204498 1807.463989 260.113312 1554.874146 269.19281 2948.300781 269.22583 38227.054688 275.200134 6375.522949 287.200165 29408.40625 287.236115 16258.399414 288.203461 2418.736084 289.253998 1603.603882 295.240326 1909.280762 305.17688 2872.869141 305.210175 36385.957031 319.242096 27683.886719 320.244263 2153.643555 337.252472 47636.957031 338.255768 5369.489258 354.171722 1383.102661 368.187805 1580.630615 447.347717 2825.189209 462.266785 78105.820312 463.269958 10996.498047 516.741211 1593.856201 END IONS BEGIN IONS TITLE=CCMSLIB00013579630 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0043; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579630 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579630 SCANS=609 50.234356 1246.808472 51.504185 1214.728638 57.624588 1498.414062 60.68602 1073.453735 61.040398 1348.696289 62.060097 1490.366821 64.300308 1239.507324 67.054634 1973.562622 69.070068 1833.749146 73.028641 1755.117065 75.810257 1281.139526 77.766983 1137.86438 80.580421 1606.621338 81.069984 7482.140625 85.028511 2815.305908 85.06498 2872.167969 93.069923 7968.378418 95.01226 1816.204102 95.085663 12482.908203 95.734131 1366.240845 97.101341 2137.436279 105.069878 6189.57959 107.085732 11547.442383 109.101242 15507.50293 111.117004 5516.748535 114.066269 2363.698975 119.085747 6696.355957 121.101067 11025.825195 123.080772 2125.442139 123.116692 11357.925781 126.021866 53806.519531 131.033905 2593.470459 131.08577 1850.130981 133.101181 8261.944336 135.116745 6760.813477 137.09613 11220.632812 139.038605 9772.842773 141.018036 16337.151367 143.085724 2950.873047 145.10141 7405.537109 147.116776 7499.131836 147.799133 1436.224976 148.5569 1270.994995 149.0961 233039.203125 150.099747 11472.480469 151.038849 1581.774658 151.111862 5691.151855 157.100861 6967.493652 157.12236 2404.286865 159.029526 2546.042725 159.116669 9957.766602 161.132767 5609.644531 163.147675 2144.364014 165.091248 6968.212402 169.101028 1596.02002 169.122116 6147.538086 171.11705 5558.89209 173.131775 10134.28125 175.111496 2522.70459 175.148224 1895.317261 177.127808 1803.278076 181.064957 1328.198853 183.117065 2577.520996 185.096298 1691.296997 185.132477 10149.810547 187.148132 2635.051514 189.126938 12883.179688 191.142563 2365.545898 192.604919 1563.620117 197.081818 2155.378662 197.131912 2114.104736 199.148254 13607.068359 201.126602 1975.356445 201.16304 2863.575439 203.142624 2589.278076 208.063446 14114.157227 209.132385 20098.236328 211.148071 8025.348145 213.163651 14978.455078 215.17894 1961.906738 223.147949 2150.558105 225.163925 3264.664062 227.143616 16717.285156 227.178604 9893.024414 229.158386 1787.005005 237.164429 1778.760864 241.158356 2967.858154 241.195816 5859.14209 259.204498 1807.463989 260.113312 1554.874146 269.19281 2948.300781 269.22583 38227.054688 275.200134 6375.522949 287.200165 29408.40625 287.236115 16258.399414 288.203461 2418.736084 289.253998 1603.603882 295.240326 1909.280762 305.17688 2872.869141 305.210175 36385.957031 319.242096 27683.886719 320.244263 2153.643555 337.252472 47636.957031 338.255768 5369.489258 354.171722 1383.102661 368.187805 1580.630615 447.347717 2825.189209 462.266785 78105.820312 463.269958 10996.498047 516.741211 1593.856201 END IONS BEGIN IONS TITLE=CCMSLIB00013579631 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579631 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579631 SCANS=610 52.236969 2268.635254 56.387001 2460.954834 57.489052 2389.374268 63.256046 2606.083252 79.05397 2543.932373 85.065407 2873.737061 93.070305 3022.900391 95.085602 3180.32373 103.51268 2955.04126 107.086166 2838.189941 119.08548 5109.026367 126.022064 38853.101562 145.100266 3815.597412 158.331879 2704.57373 159.117371 6910.474121 199.148163 6360.895996 204.539444 3355.431885 208.06427 10775.111328 209.13298 17257.931641 211.149063 5690.123047 213.164413 4702.122559 227.1436 21501.560547 227.179581 11844.814453 269.493347 3076.858887 295.240875 4479.694824 319.24234 23102.091797 337.252838 40338.246094 343.910248 3446.824707 462.2677 45003.042969 END IONS BEGIN IONS TITLE=CCMSLIB00013579632 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579632 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579632 SCANS=611 56.489128 1312.370117 84.545326 1568.661621 115.382713 1260.336304 121.193054 1722.713013 126.022163 10765.588867 128.282379 1337.432007 154.057495 1215.489014 185.133194 2282.445312 199.147552 1893.796265 208.06427 2625.014893 209.133621 3654.94458 213.165039 2380.878662 227.142914 2996.939697 227.178818 1545.20813 241.196243 1650.593506 260.52243 1427.448364 295.241516 1735.119385 319.241882 5570.606934 337.253052 6186.328125 376.58429 1857.935059 462.266235 13229.864258 523.977783 1811.074829 END IONS BEGIN IONS TITLE=CCMSLIB00013579633 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579633 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579633 SCANS=612 51.833157 5713.579102 55.054962 43327.820312 56.050049 7529.229004 56.073425 6520.519531 58.065632 7731.033691 59.073658 6976.261719 60.045116 62526.804688 60.081429 86938.054688 62.060753 8607.869141 67.05471 56241.351562 68.04998 5804.004883 69.070473 40216.179688 70.06562 49125.863281 70.990364 10474.776367 70.993927 13753.566406 71.073631 23136.902344 72.081284 11135.599609 76.922874 5134.472168 79.054825 41658.75 81.070221 101118.210938 82.074028 6918.745605 83.086014 9706.070312 84.081215 41015.429688 86.096809 316679.875 88.039772 12468.632812 91.054459 61043.765625 93.070259 69064.6875 95.049461 8185.914062 95.085945 68145.40625 98.984459 32119.654297 102.055252 6132.65625 104.107239 445421.46875 105.070221 74232.195312 106.050125 101892.515625 106.073257 5958.333496 107.085732 57687.074219 108.011009 10138.673828 109.064964 9058.063477 109.101105 45683.800781 110.07122 7984.19043 113.107422 27557.451172 117.070107 21773.861328 119.085785 78595.195312 120.080986 8305.408203 121.093246 5717.602539 121.100868 44607.660156 123.080849 6841.257324 123.116882 28859.287109 124.999825 164439.828125 126.021904 243879.25 127.032875 12265.533203 129.054779 10674.557617 129.069733 8313.764648 129.10228 30869.568359 131.08606 44023.148438 133.101257 56741.152344 135.117096 10931.233398 137.096588 7333.88623 143.085434 38479.339844 145.101074 60437.15625 147.116776 30305.076172 149.096619 12736.49707 149.132446 10007.359375 151.112167 21916.976562 155.085098 23013.355469 157.101028 63502.714844 159.11647 47924.511719 161.132721 13002.595703 165.12793 6374.353516 169.101074 30149.808594 171.116669 38623.398438 173.131866 24201.697266 175.148651 13423.341797 177.127197 6346.928711 181.100525 6612.855469 183.116379 34199.238281 184.073639 649545.8125 184.090317 130603.976562 185.095215 40083.722656 185.132141 38448.027344 186.086807 11243.330078 187.147522 10502.87793 189.163254 8816.208984 191.063461 13150.503906 192.066193 8068.147949 195.117264 7522.392578 197.132187 13406.328125 199.147797 35090.394531 200.151672 8320.271484 201.163132 23408.53125 208.062881 46517.601562 209.131744 62289.8125 210.136642 12063.151367 211.148148 37585.460938 213.163834 45857.421875 223.147858 11846.542969 225.16275 8779.844727 227.143112 40907.234375 227.178375 14711.219727 228.146408 12145.289062 229.158005 8748.260742 230.096207 6645.744141 239.179962 13432.860352 240.973663 6331.226074 244.590393 6416.299805 251.178986 7367.792969 303.230804 13517.411133 319.240479 67149.703125 320.243683 7745.623047 337.252014 134316.140625 338.254791 37842.625 347.086945 6842.441406 352.15271 7036.388184 355.264526 8340.613281 359.256683 7648.54248 375.253815 12807.939453 377.268433 58430.964844 457.232574 12321.818359 462.266724 366425.125 463.269379 77500.976562 464.27243 25182.113281 470.31958 107706.304688 471.321106 148728.1875 472.318085 48972.953125 475.244934 25490.111328 480.277191 49594.519531 500.310699 33620.429688 516.266479 6519.291016 518.325928 203111.046875 END IONS BEGIN IONS TITLE=CCMSLIB00013579634 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579634 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579634 SCANS=613 52.42469 1632.352783 52.900265 1824.510986 65.003464 1961.143555 65.150093 1847.106934 83.724548 2110.23291 84.028305 1978.66626 91.947342 2116.884766 95.086136 2844.922119 95.134079 1966.787964 97.130211 2360.638428 126.022034 26221.505859 152.78537 2275.169434 159.116913 3631.237793 185.133743 2481.940674 199.148605 4704.048828 208.065201 11571.555664 209.132767 7927.802246 213.163666 5430.592773 227.144043 12634.798828 227.179413 3695.847412 312.480652 2454.607666 319.241302 13643.923828 337.252563 23048.072266 462.268219 12788.239258 526.304749 2885.793945 END IONS BEGIN IONS TITLE=CCMSLIB00013579635 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579635 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579635 SCANS=614 81.069992 4402.896973 107.085495 4257.530273 109.101685 4205.636719 115.777374 2632.218262 126.022095 31601.421875 147.116425 3254.384521 157.101791 4596.873047 159.117371 7915.433105 183.116425 4253.921387 199.148758 7806.179688 199.337875 2948.156006 208.063782 7277.265625 209.132629 16027.227539 211.147415 3513.688721 213.163803 11140.450195 227.143967 12624.757812 227.17984 6651.774902 296.225677 2957.879883 319.242889 16023.537109 337.25293 35255.089844 462.26828 35718.203125 END IONS BEGIN IONS TITLE=CCMSLIB00013579636 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579636 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579636 SCANS=615 53.984455 1349.610718 81.070686 1779.428467 102.169342 1307.503662 105.070145 2040.871216 107.085953 2014.318359 119.085915 2091.271729 121.101707 2479.597656 126.022285 24082.195312 131.085785 1816.368408 133.102188 2074.815918 145.101547 1697.757324 147.117432 1846.233521 157.101608 2527.556641 159.117142 4430.057129 169.101685 2240.56543 171.117615 2801.241455 183.117722 1625.591553 185.133179 2280.996826 187.148224 1676.612183 187.903305 1559.624756 199.148682 6454.405273 201.165298 1682.446289 208.063965 4630.76123 209.132965 11716.256836 211.148758 2308.336914 213.164169 8521.272461 225.163788 3103.563965 227.143448 8862.381836 227.179291 4215.247559 237.162842 2241.889404 241.195724 2194.236816 277.19693 1454.669556 293.226227 1800.421753 295.240601 1800.450317 315.949188 1811.837891 319.242737 14346.02832 337.252747 24871.648438 338.576477 1617.155151 355.263916 2739.644531 462.206604 2383.075928 462.267883 34290.539062 521.023621 1621.167725 END IONS BEGIN IONS TITLE=CCMSLIB00013579637 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579637 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579637 SCANS=616 52.32378 1113.321045 58.797241 1179.310669 71.146561 1162.739624 84.522629 1298.687256 91.054649 1665.559204 98.428543 1251.142334 110.809044 1418.088501 126.022217 12226.327148 146.312866 1265.173584 147.403503 1442.194092 157.101151 2361.094727 159.117523 2324.078857 171.116486 1892.075073 181.083511 1348.238281 185.133118 2209.004639 199.148743 3383.617676 209.132858 5128.476074 211.149384 1501.567383 227.14238 3356.838867 227.178909 2280.143311 246.713852 1405.017822 305.639832 1375.896851 319.24176 5812.129395 334.086273 1435.125366 337.252655 16048.626953 399.912079 1697.324829 417.575653 1467.868652 462.267975 17955.175781 516.184387 1700.3302 END IONS BEGIN IONS TITLE=CCMSLIB00013579638 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0026; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O; spectral library match to CCMSLIB00006581898, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579638 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579638 SCANS=617 50.811989 945.307373 51.574894 1074.309692 52.533558 1100.74939 62.356098 1040.783081 63.224861 1153.337646 65.241798 1102.411499 73.921303 1183.073975 126.02195 15833.178711 150.530106 1295.246216 196.495712 1325.363403 199.148453 1677.953735 208.06456 1892.260742 209.133484 2367.213623 213.165405 1901.265625 227.142975 2333.571289 236.044189 1478.954102 319.24176 5327.950684 337.253204 13700.735352 392.978546 1284.361206 424.746216 1291.915161 462.267151 18171.222656 463.273224 1639.893066 479.146423 1562.159912 END IONS BEGIN IONS TITLE=CCMSLIB00013579639 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579639 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579639 SCANS=618 71.554146 2806.053955 71.838074 2650.952148 76.094337 2584.390625 77.739128 2374.585205 85.357155 2510.812744 85.629799 2556.834717 95.085388 4080.93335 107.085632 4241.040039 113.47834 2795.94873 121.088646 2825.895508 126.022064 32300.134766 147.117523 4095.139648 159.116745 5314.179688 161.132767 3826.786865 169.100311 2691.757324 171.115723 3630.790527 185.131897 3014.399902 199.148911 7131.528809 208.064331 11345.107422 209.132736 12346.288086 213.16452 6489.877441 225.164566 3649.62915 227.143616 12431.90918 227.179214 4768.833496 229.159195 3378.694336 253.192535 2789.414795 264.010132 3053.728516 319.243164 15457.525391 337.253021 39650.253906 403.085999 3242.698486 462.267944 33854.136719 END IONS BEGIN IONS TITLE=CCMSLIB00013579640 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579640 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579640 SCANS=619 52.136921 2047.559204 52.482868 2216.071045 64.638863 2398.76709 65.050293 2314.053223 77.872887 2552.798828 107.085983 2574.170654 119.086044 3173.211426 126.022087 33371.890625 145.101822 3867.894775 150.075027 2669.375488 159.116531 3281.853271 167.026443 2746.48877 199.148895 6591.733398 208.063934 11203.832031 209.131973 15987.188477 213.163681 9017.354492 227.143539 11415.533203 227.178482 6617.826172 319.2435 14177.508789 332.759796 3486.591064 337.252899 34934.089844 462.268402 32939.863281 END IONS BEGIN IONS TITLE=CCMSLIB00013579641 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] TAUROCHOLIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579641 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579641 SCANS=620 54.351765 1683.460938 55.054417 2118.76001 56.04467 1818.913818 56.928421 1830.802734 68.371513 1971.746826 81.069992 2762.664062 95.085182 2008.98645 95.720795 1815.877441 99.109207 2370.06958 104.068901 2120.313965 105.070175 2875.185791 107.085236 2516.678711 126.021851 21934.53125 131.085983 2572.836182 143.085861 2800.089111 143.711746 2034.860474 145.101044 2405.38623 145.607407 1842.540039 157.101456 2637.554932 159.117188 2098.730957 166.796906 1980.852295 183.007919 2042.988403 185.131866 3324.79541 199.147888 2969.875488 209.132507 3885.741943 227.142471 3621.744629 227.179474 4001.963379 319.242889 2578.594727 337.25351 21234.576172 388.592224 2422.437988 462.267029 35528.019531 END IONS BEGIN IONS TITLE=CCMSLIB00013579642 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579642 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579642 SCANS=621 58.805344 1766.040039 61.318596 2068.127197 64.052872 2032.662476 72.289612 1687.121338 78.466553 1785.331177 93.070297 2522.196777 95.085495 1886.540405 105.159348 2018.663696 119.085304 2746.525635 126.021812 11354.332031 126.048203 2194.469238 127.434563 1759.460327 131.358704 1852.844849 145.101898 2098.783936 157.100647 2249.076904 166.782944 2316.379395 166.938126 2114.474609 185.132462 1923.356934 199.148575 1981.354248 209.131683 3265.858398 319.240631 2120.639648 337.252594 11472.472656 404.728088 1859.423706 462.268524 23528.021484 END IONS BEGIN IONS TITLE=CCMSLIB00013579643 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579643 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579643 SCANS=622 53.18137 972.217529 53.734837 1065.745605 55.054768 2087.794434 57.070431 1228.170532 59.049625 2522.405518 67.054649 2036.662109 69.07029 3191.505371 71.049416 1469.552734 79.054443 2947.418701 81.070015 13996.9375 81.071815 1333.519043 82.911896 1114.686157 83.085815 3335.609619 89.059738 2671.328125 91.054199 1523.679932 91.888268 1349.390015 93.069817 13650.516602 95.085625 13180.990234 97.101395 2034.867432 99.080528 1353.918823 104.718315 1065.739624 105.07016 3956.767578 107.085609 13678.801758 107.088867 1421.986084 107.626534 1242.258301 109.101295 25193.449219 112.311668 1204.057739 118.622612 1304.694214 119.085793 7417.779785 121.101326 12955.387695 123.117188 5507.156738 125.096611 1364.736206 125.180649 1098.520874 126.022057 12818.435547 127.111885 10962.917969 131.085861 1467.11499 133.086334 2745.682129 133.101334 8034.197266 135.117111 9678.393555 135.709747 1224.213745 137.132935 1599.025757 143.107071 2972.495361 145.101746 3645.922607 147.116989 9092.942383 149.097076 1064.608643 149.132721 14265.939453 152.126389 1321.968628 153.127777 2913.51416 157.101181 1551.592896 159.116852 7249.985352 161.13269 5626.716309 163.148239 3838.891846 165.128082 1963.181274 173.13298 3833.086426 175.148666 4565.387207 179.143478 1346.517578 181.169617 1269.472046 185.133713 1787.943848 187.148804 4029.925293 189.164536 4296.026367 191.111176 1305.502197 191.180115 2641.956787 193.159119 1920.793091 199.149307 2230.699463 201.164566 3715.738281 203.179718 15116.005859 206.754364 1334.822754 207.17543 1945.751953 208.064301 2255.520264 209.132843 4329.286621 210.135986 1907.084229 213.164276 1955.045288 215.180008 1612.749146 217.976288 1596.239746 219.175018 1501.637329 227.143295 1737.638062 229.159119 1651.78418 231.174454 1384.608643 264.284149 1271.577271 264.846802 1359.699463 269.226959 1745.602661 271.242249 6156.993164 276.680115 1402.156372 289.253113 1325.526001 319.24295 5232.24707 337.252686 7245.59668 338.256744 1927.781128 363.943054 1202.631226 462.267609 5896.530762 END IONS BEGIN IONS TITLE=CCMSLIB00013579644 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579644 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579644 SCANS=623 74.72757 1280.838501 77.929291 1096.334473 91.053902 1173.634644 95.085678 1932.241211 95.509033 1090.594849 115.807816 1243.259644 125.92453 1176.786499 126.022102 15780.646484 131.085571 1370.602905 135.117065 1609.501587 145.101059 1678.810425 147.117416 1558.26416 199.148514 1942.958618 208.06424 2007.699707 209.133087 5311.428711 213.163712 2815.471191 227.143997 2499.246826 227.179962 2263.416748 319.242432 8591.708984 337.253204 12508.109375 355.402985 1468.685913 437.218536 1511.443115 462.265717 12537.112305 END IONS BEGIN IONS TITLE=CCMSLIB00013579645 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579645 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579645 SCANS=624 54.579697 987.843689 67.800613 1236.871094 81.070473 3049.140625 85.065437 1531.624756 90.843536 1166.900635 105.070778 2100.612061 107.08596 2356.617676 119.085678 2240.112793 124.562927 1325.252563 126.022202 24529.228516 131.085632 1523.976807 132.592926 1282.001587 133.101181 2336.615967 145.101608 2269.735352 147.11676 2047.543457 157.101135 2910.338867 159.117325 5035.585449 161.133286 3172.281494 171.117188 2023.70105 178.399429 1386.911499 185.133148 3794.592041 187.148468 1476.473022 199.1483 6316.918945 208.063461 7508.208496 209.132263 9657.068359 211.147842 2391.214111 213.164352 7048.133301 215.181534 1946.237061 223.148911 1780.968384 225.163864 2352.654785 225.605606 1744.33252 227.143463 9589.948242 227.179947 3486.27832 229.15863 1970.369507 239.181717 1645.505249 241.195709 2218.26123 248.714371 1642.337769 256.544556 1528.223999 260.095703 1483.505005 295.205383 1541.691895 295.243622 1574.389648 319.24173 14913.3125 321.07663 1449.849609 337.252502 26107.517578 357.406189 1423.472046 462.205872 2444.132568 462.26712 37382.683594 END IONS BEGIN IONS TITLE=CCMSLIB00013579646 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579646 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579646 SCANS=625 58.105057 1869.742798 62.741417 1609.182373 63.771748 2094.234375 64.259163 2470.128418 73.152298 2148.147217 81.070251 4052.057617 90.041672 1950.313965 91.94854 2574.748779 113.402649 2456.944824 119.085579 3098.762939 126.022247 25742.222656 131.245163 2175.845947 137.712433 2299.976562 145.101959 4123.416504 159.030807 2341.771973 159.116867 3120.02832 161.133362 3914.334473 171.117432 2712.479492 171.813232 2757.839355 185.132874 2307.230713 187.147903 3907.486328 199.148468 7348.171387 208.064102 5939.181152 209.13298 10265.630859 211.14711 2614.915039 213.163315 3176.564697 227.143738 9480.887695 241.194321 2702.317627 319.243011 13728.618164 337.252899 19596.230469 462.266693 15663.308594 END IONS BEGIN IONS TITLE=CCMSLIB00013579647 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0039; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579647 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579647 SCANS=626 61.508133 1891.559937 67.05497 1965.836182 69.437103 2397.347168 72.491768 1964.11438 73.899864 1982.531006 73.904533 2052.856689 81.070717 3557.054199 88.951912 1937.442993 89.803474 2116.778076 105.070404 2474.084473 105.144478 2353.622314 126.022186 15253.103516 131.085922 2317.412598 145.914276 2157.99707 157.101654 2974.517822 159.117249 4238.561035 183.552536 2210.178955 184.074799 2542.123535 189.77478 2268.047363 194.87674 2364.965576 198.424179 2325.986328 199.147598 2309.802979 209.132782 3764.068848 227.143372 3951.453125 319.241302 4618.247559 337.250458 3499.195312 355.838928 2560.753418 462.266998 9485.693359 480.278229 9939.700195 498.288544 11417.158203 END IONS BEGIN IONS TITLE=CCMSLIB00013579648 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0039; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S; spectral library match to CCMSLIB00003136277, Spectral Match to Taurocholic acid from NIST14) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579648 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579648 SCANS=627 61.508133 1891.559937 67.05497 1965.836182 69.437103 2397.347168 72.491768 1964.11438 73.899864 1982.531006 73.904533 2052.856689 81.070717 3557.054199 88.951912 1937.442993 89.803474 2116.778076 105.070404 2474.084473 105.144478 2353.622314 126.022186 15253.103516 131.085922 2317.412598 145.914276 2157.99707 157.101654 2974.517822 159.117249 4238.561035 183.552536 2210.178955 184.074799 2542.123535 189.77478 2268.047363 194.87674 2364.965576 198.424179 2325.986328 199.147598 2309.802979 209.132782 3764.068848 227.143372 3951.453125 319.241302 4618.247559 337.250458 3499.195312 355.838928 2560.753418 462.266998 9485.693359 480.278229 9939.700195 498.288544 11417.158203 END IONS BEGIN IONS TITLE=CCMSLIB00013579649 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579649 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579649 SCANS=628 50.30056 928.377625 51.915436 961.737488 52.584595 830.428955 54.032391 1040.18689 54.204468 902.78241 57.792259 975.47522 59.776505 992.846375 69.20076 1053.776123 76.037918 983.75 80.391266 997.16803 82.848747 1095.438599 87.600212 1400.066162 93.723953 1238.686768 98.026955 1222.041382 106.699707 1258.69751 110.509865 1180.976562 111.202667 1144.403687 116.779037 1045.445923 119.085556 1218.986084 119.531952 1038.866333 121.101303 1330.770142 126.021935 16787.066406 128.953644 1732.485474 133.101059 1674.223022 145.458466 1127.982788 147.116547 1773.983032 157.101105 1926.654541 159.116531 2243.200684 163.523697 1145.328857 166.236023 1539.983398 173.132202 1502.700806 199.148285 3461.717285 208.063248 2854.480469 209.132111 5626.750977 211.147781 1754.118164 213.163635 2525.397217 227.142822 4508.586914 271.94281 1243.147095 319.242157 5605.55127 337.252228 9029.191406 338.25528 3407.493652 418.800385 1374.283691 445.940979 1295.934937 462.266815 5599.147461 520.135193 1429.250977 END IONS BEGIN IONS TITLE=CCMSLIB00013579650 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579650 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579650 SCANS=629 59.08744 1119.251831 59.457199 1085.302002 65.706093 1106.022217 69.513268 1115.283936 73.451408 1248.272583 80.327057 1121.456787 83.991409 1205.202759 86.09668 2121.339844 95.079384 1217.438232 113.311188 1264.264038 126.022026 7557.578613 128.838486 1204.693237 158.991013 1453.881958 159.11702 1894.033936 161.574692 1401.985718 199.148193 1496.362915 209.132446 1871.741455 213.165039 1762.619263 214.324066 1253.005371 227.144287 2323.216797 227.179886 1503.776855 239.691925 1366.985229 319.24115 5112.999512 337.253326 6520.876465 394.206604 1421.759399 403.782593 1434.528809 417.416077 1428.150757 462.266449 7981.932617 END IONS BEGIN IONS TITLE=CCMSLIB00013579651 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579651 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579651 SCANS=630 51.580528 1084.34729 55.055145 1184.187744 69.231216 1168.902588 84.081284 1299.784668 98.001534 1089.719238 105.07019 1197.700562 126.022079 11939.700195 159.116531 2447.101562 199.146988 2362.573486 208.06517 1730.962524 209.131927 2913.29541 218.115555 1266.09436 227.142853 2385.027344 248.474838 1329.263794 306.19516 1325.165527 319.242828 4945.444824 337.252899 10917.974609 395.192596 1665.311523 462.267639 14207.869141 510.453583 1588.803589 END IONS BEGIN IONS TITLE=CCMSLIB00013579652 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579652 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579652 SCANS=631 54.179024 1233.135742 55.018406 1772.008667 55.054714 8895.491211 57.033916 5394.291992 57.070442 1984.160522 58.165451 1280.034058 59.049644 12687.210938 59.052067 1752.430908 67.054634 11823.959961 69.033813 10745.397461 69.07016 8541.989258 69.149529 1076.763672 70.065437 45382.816406 70.069237 1574.953369 71.049522 18388.302734 71.068527 1767.814453 72.081245 1228.719482 72.490349 1340.155396 73.06514 1427.091797 77.877075 1138.023926 79.05452 12986.010742 81.03376 3197.356445 81.070053 24926.486328 83.04467 1679.120117 83.049149 13845.557617 83.085739 12336.992188 85.028671 4622.972656 85.039757 1548.237305 85.06488 18905.363281 86.068184 1604.526611 87.043999 2807.403564 89.059662 5937.79541 91.054077 6773.694336 93.069946 25485.958984 93.335007 1187.85376 95.049194 25922.800781 95.085495 26857.173828 96.052475 2166.14209 97.028336 2287.808594 97.064819 22340.394531 97.101158 13476.464844 99.044083 44850.050781 99.080307 12035.883789 100.047409 1358.333618 101.059692 7518.009277 105.069839 14396.667969 107.049072 6270.109375 107.085526 29674.113281 109.064819 29085.355469 109.10125 27500.75 110.067657 2205.327637 111.043961 7509.269531 111.080589 19494.603516 111.117012 1541.931885 112.08709 12814.170898 113.059631 7714.993164 113.096405 5015.240723 115.039032 1450.45166 117.069778 2839.377441 119.08564 20167.443359 121.064873 12706.920898 121.10125 23748.423828 123.0438 10029.811523 123.080528 24987.644531 123.116295 4758.666992 125.0243 1527.618164 125.059738 17008.785156 125.096062 43691.65625 126.02198 40395.894531 126.062531 1375.476562 126.099426 2760.178223 127.038483 2445.929932 127.075157 17454.337891 127.112022 15841.407227 128.078979 1943.383301 129.05455 3328.557861 129.069778 2218.115234 129.090622 2414.985352 131.048965 1668.176025 131.085999 10432.513672 133.064621 2836.738037 133.085739 7505.141113 133.101227 16556.220703 135.044296 3120.698242 135.080414 19389.355469 135.116837 13765.975586 137.059769 16514.986328 137.096069 20752.205078 139.039261 2527.577881 139.075607 12726.150391 139.111526 7496.287109 141.05452 2562.286377 141.090759 13355.038086 143.070755 2495.471191 143.084717 2660.786865 143.106903 17779.759766 145.100784 17016.25 147.080368 7525.234863 147.117096 13846.313477 149.059998 2688.303955 149.096466 24377.681641 149.132294 6979.36377 150.099991 1858.679077 151.039047 6050.406738 151.075546 13878.454102 151.111725 9593.220703 153.054092 2953.60376 153.091019 25147.867188 154.12233 15057.955078 155.070541 4804.083984 155.084778 1241.54126 155.106873 16018.541016 157.086151 4321.155762 157.101028 11849.293945 158.105988 1551.700684 159.080231 8253.313477 159.102783 1635.243164 159.116653 16793.087891 161.06015 2010.12561 161.09642 14874.936523 161.13269 7808.623535 163.075287 7306.40918 163.112 18648.236328 165.091049 20533.308594 165.127853 10070.037109 166.094406 3080.749512 167.070358 51557.339844 167.106934 19432.423828 168.073578 7176.539551 168.110703 1586.130371 169.086044 6122.509766 169.100204 2845.802002 171.101242 6196.645996 171.117218 7167.109375 172.133575 2699.251709 173.095901 8219.483398 173.117889 3488.544434 173.132248 11062.27832 175.07518 1985.831421 175.111328 6331.438477 175.147659 5273.885742 177.054916 2040.490845 177.090103 6194.217773 177.126892 3295.845703 179.071136 2570.734619 179.106659 10741.21875 181.049545 1908.703613 181.085602 6711.587402 181.121475 6657.02002 183.065475 5004.089355 183.101318 22414.089844 183.116928 4532.116211 183.137314 5380.391602 184.104919 2696.390137 185.095596 2406.228516 185.117126 1826.630127 185.132233 6055.645508 187.11174 8616.667969 187.148651 2261.628906 189.090912 2684.394531 189.111893 7219.095215 189.127396 11477.675781 189.1633 1398.726196 191.069824 2161.050049 191.106491 8195.299805 191.142944 3282.081543 193.086182 2954.82251 193.122452 8893.688477 193.158066 5175.339844 195.101379 6924.877441 195.139755 2229.174316 197.116638 2671.673096 197.132751 5129.498535 199.095978 2491.394287 199.113358 1884.01123 199.148514 11214.645508 201.089737 1666.493408 201.127548 1966.862061 201.163651 2671.513184 203.106613 2543.461426 203.143066 2700.32959 205.122498 7016.269043 207.065918 1417.614258 207.101013 5666.524414 207.137924 8318.605469 208.063782 14118.657227 209.11554 17192.048828 209.132812 14226.581055 209.153397 5138.050781 210.120071 2141.405762 211.131989 6896.884766 211.149368 3697.886719 211.167007 1603.028564 213.111267 2667.587402 213.129242 1791.608765 213.163986 6753.823242 215.106964 2096.572266 215.143188 2623.328369 215.180267 1814.327637 219.138458 5102.64209 221.116837 5080.98291 221.153152 2664.456543 223.133209 7199.212891 225.111649 5439.869141 225.165039 1993.530518 227.123962 14621.663086 227.143661 10868.879883 227.179169 5424.230957 229.159775 2597.794189 233.116257 2511.256348 233.153793 3267.797607 235.132401 1955.993286 237.111588 2888.584717 239.127518 5507.362793 243.173553 1777.786011 245.115677 1787.505981 245.138123 6012.668945 247.132935 1975.374634 247.169754 1773.531372 249.14798 2989.999512 249.185104 1973.027954 255.12204 1502.504395 259.169312 1534.202637 261.187683 1547.858765 265.140839 2542.873291 275.165771 2256.637695 277.142242 1403.171021 279.159576 1995.437134 283.153015 2384.55127 289.177856 1918.289062 291.158325 1693.878418 293.173584 2678.348877 317.349304 1429.251709 319.152344 1886.753662 319.242218 17084.384766 320.244659 1977.020508 337.252686 27701.945312 338.256531 10793.160156 417.265411 2532.310303 445.297394 2008.438965 447.346436 12641.227539 448.346466 2500.596436 453.244934 4721.101074 462.267181 42270.902344 463.269012 13369.311523 472.291931 2125.215332 480.281586 2264.368652 499.25473 1613.520752 515.242371 23597.337891 516.249939 7522.996582 517.275696 29909.03125 END IONS BEGIN IONS TITLE=CCMSLIB00013579653 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.004; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579653 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579653 SCANS=632 50.474304 3713.681396 51.023289 12608.554688 53.002518 32258.4375 53.038975 100469.453125 55.018227 39340.519531 55.054581 269572.84375 57.07016 6707.018066 61.305603 4860.492188 65.03875 52557.023438 67.036407 4353.833984 67.054375 322702.9375 69.069992 66309.914062 70.028831 57346.972656 77.03846 12417.041016 78.046318 5073.73584 79.05423 319430.09375 81.069893 307544.0625 81.072365 7869.574707 83.049034 8831.695312 83.085442 35710.632812 85.064796 49400.085938 90.868286 5606.498047 91.054245 466208.875 91.076767 4865.255859 93.00338 4724.821289 93.069931 244747.78125 95.049103 21023.554688 95.085541 208748.03125 97.064827 5756.054199 97.101051 6008.121582 99.080528 5080.106934 101.349342 4855.319824 103.054192 44616.269531 104.06218 6302.853027 105.069916 448638.03125 107.085541 197703.421875 108.01136 119982.578125 109.064766 19581.017578 109.101227 77915.390625 111.08033 7686.013184 115.054062 52464.445312 116.061996 12511.457031 117.069893 125243.414062 119.085579 292374.9375 119.511848 5258.978027 121.101227 75695.007812 123.080368 21786.023438 123.116852 21617.765625 125.096245 5416.231934 126.02198 801545.25 126.709312 4639.42334 128.061951 119456.492188 129.06987 129322.78125 130.077637 44023.414062 131.080887 10402.267578 131.085556 193235.40625 131.780975 4906.627441 133.101212 124248.914062 135.116913 39443.140625 137.096176 8976.210938 141.069839 77583.835938 142.077774 139385.75 143.085617 225762.40625 144.093582 20890.125 145.101227 152967.53125 145.548218 4546.151367 147.116837 59515.851562 149.095993 7809.593262 153.069916 26790.144531 154.077759 10727.680664 155.085602 103335.179688 155.62468 5241.640137 156.093613 49292.207031 157.101303 174483.171875 158.109039 6570.805176 159.116898 131768.265625 161.132584 33330.496094 163.111557 10612.757812 164.037399 4860.493164 165.070084 12005.356445 166.077621 8564.306641 167.085449 41105.320312 168.093536 11236.861328 169.101273 94092.195312 170.108887 29031.666016 171.116684 81839.773438 173.132492 29582.564453 175.112122 8035.830078 175.148651 9783.708008 177.127441 7164.92334 179.085358 30607.287109 181.101166 26554.277344 182.108932 6419.461426 183.116776 80815.992188 184.124374 10899.520508 185.096497 7808.880371 185.132477 76017.507812 187.111954 5623.803223 187.148209 24394.279297 189.127182 7020.154785 192.09259 6005.18457 193.10112 9086.427734 194.10881 20804.212891 195.117157 23824.707031 196.124649 5946.981445 197.132751 30797.673828 199.148132 85318.695312 201.163422 6035.375488 203.143738 5256.173828 207.118118 7943.647461 208.06395 105419.75 209.132614 145589.84375 211.14827 35388.992188 213.16391 64489.640625 215.179932 10255.477539 219.391144 5481.950684 223.148254 23065.931641 225.163712 39614.882812 227.143173 135913.25 227.179611 53312.421875 229.158691 25615.869141 234.079849 7123.257324 239.179535 23412.414062 241.158463 21324.425781 241.194901 35701.214844 248.095337 19896.619141 249.164154 6299.38623 255.17421 19193.443359 262.110321 7130.643066 263.178558 7803.508301 277.19458 6228.189453 281.189697 6318.833984 295.206238 5230.944824 309.257446 10909.021484 309.389282 5161.876465 319.242096 118368.617188 331.453735 5160.013184 337.25235 187761.046875 365.937347 6218.038574 368.188599 8705.450195 428.48587 6166.322266 462.267059 118936.84375 542.781921 6331.321289 END IONS BEGIN IONS TITLE=CCMSLIB00013579654 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0046; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579654 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579654 SCANS=633 57.186157 1161.76709 57.289337 1051.62085 57.459148 1039.527344 60.044842 1240.915161 67.026764 1217.557373 69.777611 1048.200195 70.028778 1347.370117 70.065567 18842.976562 72.081169 17213.236328 73.708557 1091.972778 81.069984 1777.147949 83.018913 1249.91626 84.04454 8590.201172 84.080887 12170.685547 86.096649 47763.015625 87.055405 1476.384033 87.099854 1638.590698 87.361473 1605.347046 88.039536 1318.159546 98.095627 1153.352783 102.055176 6371.95752 107.085396 1449.164551 109.101425 1371.758179 110.071274 4863.234863 120.08065 10876.224609 121.101326 1585.862549 126.021996 49084.835938 129.102432 13536.647461 132.101715 1508.069336 136.07608 2492.165527 143.118118 7083.431152 145.101517 2220.44458 147.11763 2766.050293 159.116516 2921.358398 161.132843 3221.088867 171.113388 2776.368652 173.129501 2163.552002 175.112152 1619.710083 175.148605 2535.604736 177.127151 1479.351318 179.132889 1364.26709 185.132141 1717.423462 196.14093 1671.154785 197.13179 2054.666992 199.147888 2037.626831 199.651398 1499.620972 201.124283 1636.95166 208.063995 3111.464844 209.131973 2889.341797 213.164795 1985.93103 215.140366 2402.452393 227.143723 1491.291016 284.196533 1684.740601 309.258118 1718.819946 319.242218 5776.468262 337.253174 12762.52832 355.262634 2944.515137 377.702728 1309.189453 395.087097 1589.65686 462.268097 10503.178711 480.277466 5880.652344 END IONS BEGIN IONS TITLE=CCMSLIB00013579655 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0041; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579655 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579655 SCANS=634 55.054943 2821.824707 68.973457 2215.131592 81.070259 3064.261475 83.286415 2248.559326 91.054626 2448.853027 91.461494 2132.144043 105.069069 2045.285645 105.936806 2388.861816 107.087067 2050.339355 126.022026 14562.658203 129.772003 2202.938232 151.312424 2238.94458 156.300568 2426.595703 157.100937 3497.039551 159.117188 2941.959717 185.132812 3181.82251 199.147583 2055.295898 209.133011 3213.332764 213.163147 2230.637451 319.241608 3576.966309 337.252563 4734.072266 367.926575 2381.059814 402.75589 2246.034912 455.848602 2380.87915 462.266327 10684.375 480.278229 8785.200195 498.288757 6914.912109 END IONS BEGIN IONS TITLE=CCMSLIB00013579656 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0045; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 6C, -3H, 5N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579656 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579656 SCANS=635 53.002422 6282.813965 55.018188 7917.846191 55.05463 62126.355469 56.049751 9875.828125 56.282402 3678.530029 57.033756 8975.927734 57.070057 4216.496582 59.049477 570157.4375 59.214256 3935.726807 59.591717 4541.533203 59.59483 4370.797852 60.052822 88405.0 60.081028 4871.226074 61.053528 27819.714844 63.575466 4589.181152 67.054436 83583.4375 69.070068 84106.601562 70.065254 86742.882812 70.07328 9458.064453 70.249565 23790.640625 72.080788 7160.094727 79.054344 61437.160156 81.07 121326.070312 83.085411 25884.519531 84.081009 7975.01123 85.028465 20141.029297 85.064735 35711.984375 86.096542 149265.53125 87.099899 24399.998047 91.054245 88985.75 93.070061 105064.390625 95.049026 8709.40332 95.080055 6219.208984 95.085587 114857.03125 96.661369 4798.227539 97.065079 6188.068359 99.080368 7290.363281 103.075508 47156.800781 104.078621 5047.563965 104.107018 17826.064453 105.070061 153885.921875 106.065727 5628.943848 106.073532 5328.729492 107.085571 129638.71875 108.01149 68697.125 109.064758 5579.617188 109.101387 61691.207031 111.080795 5263.265625 112.075798 5784.587402 112.112183 530650.6875 113.108658 8398.15625 113.115463 163025.578125 113.541039 4020.186035 116.070694 130569.148438 117.070061 32686.140625 117.074684 15917.829102 117.091118 27019.853516 118.065422 17937.207031 118.094528 17666.386719 119.08567 126360.703125 120.080872 36139.472656 121.064865 7848.476074 121.08419 5329.637695 121.101341 60400.109375 123.044518 7461.430176 123.08036 28999.519531 123.116859 21189.5 124.039093 6178.509277 125.095985 5938.504395 126.022072 834155.25 129.070236 53962.183594 130.073273 17075.412109 131.070465 352872.09375 131.08522 88365.75 132.073853 113427.34375 133.074554 54145.167969 133.101227 105916.617188 135.080658 10115.733398 135.11705 47230.171875 137.096161 8316.470703 140.573318 4225.424805 142.077881 7360.475098 143.085693 78657.109375 144.093582 9879.521484 145.101379 108071.554688 146.096512 276577.78125 147.044006 6488.228516 147.099976 148358.46875 147.116791 81143.492188 149.096161 6484.782227 149.132401 21077.443359 151.111755 6035.893555 154.978958 4681.053711 155.085785 20771.205078 156.093994 5905.091797 157.101471 110281.796875 159.08017 6672.398926 159.11705 138488.03125 161.09642 4803.819336 161.132767 62964.535156 162.054474 4702.35498 162.112488 5915.978027 163.111954 18340.392578 165.128616 4392.670898 167.084839 5080.124512 169.100891 53649.960938 170.109283 4548.086426 171.102737 7062.899902 171.116669 81441.195312 172.856033 4454.285645 173.132599 41823.597656 175.112152 22974.861328 175.133713 7850.283203 175.148346 26045.675781 177.05484 23730.808594 177.12796 18366.712891 178.057861 4364.930176 181.100769 5601.166992 182.109772 6715.098633 183.116837 59248.625 184.073425 20441.179688 185.096497 28351.894531 185.132843 90157.007812 187.111954 18106.673828 187.147476 30230.314453 189.113419 10448.546875 189.127823 22309.230469 189.163757 9507.805664 191.118332 6937.777344 191.143402 5821.181641 194.109772 4937.802734 195.116959 6834.18457 196.123856 6035.375 197.133133 39015.441406 199.112198 6102.462402 199.148285 139954.984375 201.164261 27222.521484 207.118149 7309.704102 208.064026 101190.5 209.132843 162712.59375 211.148697 56165.511719 213.16394 101418.507812 215.142761 5484.530762 215.179825 10509.357422 223.148758 39425.335938 225.162247 56210.660156 227.143661 112434.773438 227.178986 63520.839844 228.048401 8973.697266 229.15567 101346.71875 230.158386 52110.179688 234.077759 5617.820312 235.14946 7531.433594 237.164413 29384.462891 239.179276 31546.158203 241.158707 17222.246094 241.194794 41894.269531 243.174454 10255.750977 248.095566 8131.916016 249.163895 8028.351074 251.179153 7459.493652 253.156967 5933.972168 253.195007 19730.865234 255.175461 17413.386719 259.180878 223890.109375 260.184021 309713.03125 263.137756 7517.839355 263.179382 19548.060547 264.142609 5385.053711 265.195404 7929.811523 277.193634 17006.601562 281.190491 5507.710449 287.175751 238913.578125 288.179108 322805.875 293.226746 22825.75 295.20578 16095.140625 295.242615 26299.197266 300.127075 6875.722656 309.223328 6291.929199 309.25824 17743.396484 314.142975 7203.754395 319.242371 165471.984375 337.252747 459533.375 340.1604 4878.566406 352.157654 5467.12207 355.264038 43047.601562 366.171204 5971.868652 373.27536 4867.126465 400.259857 27826.103516 401.264099 105554.015625 444.258453 7090.739746 462.267548 892846.75 480.277374 179299.046875 498.294067 8518.375 499.3367 8761.042969 516.181458 9059.291016 516.312012 7865.039551 END IONS BEGIN IONS TITLE=CCMSLIB00013579657 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579657 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579657 SCANS=636 126.021141 199.0 145.029648 160.0 177.054611 523.0 185.098083 91.0 185.129852 97.0 199.148499 100.0 208.064987 144.0 209.133911 200.0 213.162537 132.0 225.163742 105.0 227.145111 332.0 228.146194 79.0 241.188446 88.0 319.242218 214.0 320.243195 81.0 337.257874 407.0 338.254486 172.0 462.265747 865.0 463.26944 385.0 480.271759 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579658 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0051; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O; spectral library match to CCMSLIB00005435561, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579658 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579658 SCANS=637 54.772114 1337.822876 70.065598 5167.001953 72.081078 2111.233398 78.17263 1359.395142 84.044388 1435.179321 84.081184 2129.160645 86.096664 7287.870117 89.0597 1965.468262 105.07016 1177.883667 106.466782 1401.335815 120.080856 2932.65332 126.02211 22936.257812 129.10231 1777.345825 133.603088 1202.469604 136.37709 1171.720459 165.314011 1458.648804 171.117096 1596.114258 199.148315 2811.536865 203.723297 1446.911011 208.064651 5366.443359 209.132965 8284.895508 211.147049 1624.80835 213.164978 1977.584717 227.143951 3004.870361 227.180222 2468.613525 319.24295 9708.030273 337.253448 17584.792969 355.265808 2366.051758 438.921478 1682.944214 462.266785 19228.650391 END IONS BEGIN IONS TITLE=CCMSLIB00013579659 PEPMASS=516.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0108; sirius atomic difference: 2C, 5H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579659 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579659 SCANS=638 55.018501 1872.078369 55.054905 6049.649414 57.034184 2313.065186 58.041824 6986.52832 59.049679 13645.539062 59.052216 1568.751953 63.74942 1490.815796 67.054558 11483.743164 67.17012 1446.35437 69.033836 21529.978516 69.070259 10851.952148 70.065697 2042.874756 71.049515 7462.439941 71.787399 1456.376587 73.028679 77695.164062 73.065071 23531.048828 74.032234 1785.499756 74.236649 1403.168579 74.55883 1280.807983 75.66143 1476.496582 77.312195 1621.639771 79.054596 7608.694824 80.054657 22169.386719 81.033676 17654.722656 81.070091 36237.140625 82.073517 2433.405273 83.04937 25318.542969 83.085747 8648.736328 84.080956 2221.390137 85.028503 19067.148438 85.064957 22992.470703 86.096519 1951.669189 87.044182 206066.28125 88.047531 7668.683105 89.059807 990462.625 90.063026 44439.289062 91.046654 35755.390625 91.054329 6902.452637 91.064392 2387.265869 91.548492 1799.207153 93.069839 19909.572266 95.04911 46178.753906 95.085518 31743.228516 96.052643 2045.819946 97.028671 3962.29834 97.064857 11734.723633 97.101334 6966.320801 99.044174 48797.148438 99.080429 8386.203125 100.052254 2353.610596 101.059639 9369.158203 102.067627 15995.637695 103.038979 39565.464844 103.075584 2687.408691 104.106972 16016.72168 105.069962 16719.224609 105.110741 6512.293457 106.065308 18784.443359 106.072144 2481.35498 107.049477 2873.702393 107.070335 22591.755859 107.085594 31423.740234 109.028839 6271.26123 109.064865 15826.513672 109.093849 2829.618652 109.10128 84186.0625 111.043983 45448.636719 111.080505 10454.864258 112.047676 2366.514648 113.059639 40843.449219 113.096176 2062.485352 114.001289 1993.768555 114.037132 3467.06958 115.075386 3072.011963 117.055405 2219.169678 117.090889 14809.987305 118.0868 1998.328247 119.048935 2776.526123 119.085632 58667.953125 121.064445 9425.339844 121.101128 30975.609375 122.027458 11400.212891 122.065308 2172.405762 123.08046 21426.814453 123.117142 13459.836914 124.081139 8557.124023 125.059776 16497.015625 125.096024 10809.15625 126.021996 259503.34375 127.025131 3540.75415 127.039093 23715.175781 127.075684 10112.209961 128.017731 2168.878906 129.054825 6835.208496 129.09108 2939.843506 130.050385 2248.443359 130.086472 3925.699219 131.070496 39288.296875 131.085785 11296.313477 132.073578 1866.482422 133.085953 537005.8125 133.100403 42596.414062 134.089355 35725.433594 135.071838 2725.688965 135.080643 7677.679688 135.116837 125857.8125 135.575516 1848.494385 137.059799 30716.935547 137.096008 23681.939453 137.132797 1854.066406 138.063492 3013.260742 139.075348 13166.570312 139.111435 3755.054688 141.091248 2459.695312 143.086121 2517.675293 143.107422 2285.174072 144.077484 2017.745239 145.049667 11304.899414 145.101105 18758.248047 146.104843 1563.319946 147.11705 22405.324219 149.059601 7164.453125 149.09639 9570.183594 149.133057 15092.352539 151.076355 2942.803955 151.096802 23757.808594 151.111969 10473.655273 151.148331 8891.737305 153.054642 9900.032227 153.091019 7804.405273 153.12674 2443.480957 155.070679 26716.078125 155.08429 3527.050049 155.108215 12842.52832 157.086441 16875.839844 157.101349 11488.264648 158.105423 2058.38208 159.102844 5400.293457 159.116852 52029.914062 160.042786 26824.154297 160.087402 1467.927246 160.120056 9441.359375 161.09639 6149.276367 161.132355 24339.871094 162.038254 2020.054565 163.061066 11980.783203 163.072983 2712.9104 163.112488 6642.314941 163.148392 2285.154053 164.038513 3545.730957 164.104523 6666.391113 165.091553 3613.624512 165.126923 2065.219727 166.086258 13016.021484 167.070602 3102.627441 167.089813 1919.232544 167.106628 6625.189453 169.085953 1602.887939 169.100967 2878.396484 171.102951 1847.724854 171.116943 10680.449219 172.120682 2325.674072 173.08078 2308.516602 173.095825 1567.935425 173.132339 13478.588867 174.05574 2414.788818 174.887436 1713.983765 175.096695 19664.433594 175.112442 6181.309082 175.148178 79965.671875 175.163284 3140.127686 176.100555 1920.609131 177.11232 124569.734375 177.126968 9498.230469 178.115784 10855.586914 181.086365 8047.846191 183.101028 2955.646484 183.115326 17924.460938 184.073318 6976.559082 184.101807 1693.788574 185.097427 2444.63916 185.132874 18554.271484 186.134918 2278.345459 187.112289 3673.892578 187.148239 10720.504883 189.12796 7319.708984 189.164795 3387.496582 191.108185 2704.367188 191.143204 13035.65918 193.122787 3672.997803 193.158707 88315.273438 195.122879 28609.773438 196.126541 3720.926514 197.132492 9986.848633 198.345215 1772.613281 199.096298 14538.792969 199.12738 3392.611328 199.148178 39787.050781 200.15155 6630.865723 201.065826 2332.642578 201.111954 2711.907227 201.128159 2882.850586 201.164124 9457.097656 203.142502 2852.865723 203.179306 2117.328369 205.122543 1774.760498 206.115891 2038.362183 206.450943 2009.372803 208.06395 55613.523438 209.067291 4040.259277 209.118256 2793.026611 209.132996 68934.234375 209.153336 7478.031738 210.118103 3269.13916 210.136444 11979.967773 210.154526 1748.219849 211.149521 16052.186523 211.16922 191567.59375 213.128464 3264.958496 213.163849 28308.076172 214.167191 4016.070557 215.143875 3204.990967 215.180374 2153.010742 217.106125 2428.917969 217.159149 3113.632324 219.122925 6735.505371 221.117737 3327.838379 221.136536 17936.259766 222.0793 1787.039185 223.148727 12911.056641 225.163788 13735.53125 226.168137 2090.335449 227.143677 76881.664062 227.177902 21200.855469 228.12619 2399.909668 228.147156 11658.692383 228.183029 3192.290527 229.159302 15471.736328 231.175308 3038.153076 237.164459 11189.135742 239.149078 34103.027344 239.17923 6752.0625 240.152176 2921.671631 241.158264 10742.501953 241.19574 12624.657227 243.122665 9112.013672 243.17421 2884.109863 245.135254 2006.363159 248.094849 3862.135742 253.159912 2049.897705 253.195969 9583.873047 255.174744 7885.303223 255.210815 2175.259033 257.193268 2899.677002 259.168091 2436.063232 260.095795 1958.788696 261.130219 7875.325684 263.179779 8777.801758 265.166626 1894.697632 266.174591 1985.167358 269.190277 2796.11084 273.184753 3242.156738 274.11142 2404.378174 277.195068 3229.909668 279.210297 3724.580811 281.18988 2240.445312 281.226318 2710.905029 283.175079 20828.048828 287.148071 12304.825195 287.201355 2231.937012 288.125 2904.968018 293.176239 2092.014404 293.224335 2203.487305 295.207275 3225.967529 295.242401 3501.248047 296.209137 3194.039551 300.126495 2098.404053 302.141083 2842.875244 305.156616 8116.194824 309.256256 12467.292969 310.259644 2383.174805 319.241943 105931.304688 320.245209 28625.115234 327.202301 17085.568359 331.174957 7393.501465 333.089722 3963.233398 336.240173 3897.055908 337.25238 223982.78125 338.255981 58326.320312 340.161163 2499.191406 341.246063 2935.909424 349.183289 3924.3396 352.158325 3807.367432 354.175568 3281.966064 354.245239 2213.859375 355.263 28099.306641 356.266693 7076.998535 371.22757 11155.379883 375.201752 1944.20752 380.184662 2144.156006 382.205688 3670.70166 393.210907 3971.946533 411.221649 1890.940186 415.254242 10871.178711 420.22171 2600.859131 437.235443 3319.683594 447.347107 46659.292969 448.349884 15056.571289 459.281372 3169.189941 461.24939 2906.661865 462.267426 307613.53125 463.27124 109783.640625 464.284821 2583.38501 479.266357 2356.619141 480.278168 58087.015625 481.283752 22712.716797 498.28772 10550.210938 515.193115 3214.637451 516.209229 3472.336426 517.205811 2862.249512 517.278381 10437.867188 607.491821 2025.307129 610.741333 1853.744263 716.845642 1907.61084 END IONS BEGIN IONS TITLE=CCMSLIB00013579660 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579660 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579660 SCANS=639 54.950314 1147.660645 58.881958 1201.502075 61.243446 1708.180664 69.763306 1232.224854 100.874672 1342.473511 119.086182 1744.633911 126.022118 10661.356445 159.116348 1777.838257 161.317673 1386.729492 199.148727 2516.688477 208.063705 3019.661377 209.132858 4534.798828 213.163681 2172.826172 225.163879 1759.697632 227.143311 4755.071289 227.179077 1861.702026 241.19368 2089.81665 277.692017 1458.875244 319.241547 4559.66748 337.251923 11736.769531 454.428833 1813.958618 462.266785 15096.30957 END IONS BEGIN IONS TITLE=CCMSLIB00013579661 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579661 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579661 SCANS=640 50.381477 1054.303711 58.005886 1217.164185 59.416119 1208.464111 80.477692 1205.221924 81.061707 1243.117554 91.923958 1436.281494 99.628006 1354.842407 126.022049 8947.088867 130.536346 1296.31189 153.643173 1313.25 157.101517 1478.888428 159.117218 1447.398926 191.999191 1710.919312 199.149445 2635.135254 208.064316 3421.367188 209.132812 3491.222168 213.162827 2899.852295 227.144653 3130.9375 227.179352 2803.892822 301.896759 1786.600342 319.241394 5291.213379 337.253021 10439.170898 457.451843 1397.51416 462.268433 14230.72168 END IONS BEGIN IONS TITLE=CCMSLIB00013579662 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Massbank: Taurocholate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579662 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579662 SCANS=641 54.714226 2654.456299 59.862339 2209.829102 72.548676 2266.313232 76.111862 2549.336426 78.91111 2526.287842 80.207634 2432.546631 109.10083 2857.451416 119.439606 3435.727783 126.021996 18824.029297 126.044685 2698.580322 139.142136 2707.488525 144.184067 3359.705078 145.101379 3285.927979 155.084 2592.543457 199.148254 4000.966309 203.518799 2556.745361 208.063843 6959.14502 209.132294 8569.037109 213.164597 7206.058105 227.143494 12263.679688 227.180008 4806.756836 319.243073 14179.762695 337.252838 28805.957031 462.267853 28141.384766 END IONS BEGIN IONS TITLE=CCMSLIB00013579663 PEPMASS=516.299 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 107.0041; sirius atomic difference: 2C, 5H, 1N, 2O, 1S; buddy atomic difference: 11C, -3H, 3N, -4O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579663 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579663 SCANS=642 55.054943 2821.824707 68.973457 2215.131592 81.070259 3064.261475 83.286415 2248.559326 91.054626 2448.853027 91.461494 2132.144043 105.069069 2045.285645 105.936806 2388.861816 107.087067 2050.339355 126.022026 14562.658203 129.772003 2202.938232 151.312424 2238.94458 156.300568 2426.595703 157.100937 3497.039551 159.117188 2941.959717 185.132812 3181.82251 199.147583 2055.295898 209.133011 3213.332764 213.163147 2230.637451 319.241608 3576.966309 337.252563 4734.072266 367.926575 2381.059814 402.75589 2246.034912 455.848602 2380.87915 462.266327 10684.375 480.278229 8785.200195 498.288757 6914.912109 END IONS BEGIN IONS TITLE=CCMSLIB00013579664 PEPMASS=516.234 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 106.9393; buddy atomic difference: 2C, -7H, 3N, 3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579664 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579664 SCANS=643 51.117615 1290.315186 55.052708 1620.69519 55.055191 7226.835449 56.050175 1566.432373 57.034176 1194.308228 57.861183 1156.910156 60.045193 1185.661499 67.055084 7765.28418 68.208069 1085.803101 69.070847 6263.68457 70.065453 11478.361328 72.081673 6557.912109 74.942238 1461.661377 76.804756 1184.662109 79.055214 7221.873535 81.070076 20692.457031 83.049965 2170.962891 83.08622 4374.443359 84.081512 2835.051514 85.064911 18018.974609 86.096481 18052.367188 91.055206 7152.399414 92.818939 1714.149536 93.069931 13174.373047 95.050003 1733.399658 95.085533 27231.365234 96.08979 2201.874512 97.065834 2351.888428 97.102013 3075.954102 102.055664 1708.633789 105.071106 16953.886719 106.067291 1515.984985 106.074104 2171.556885 107.08551 31751.146484 108.01236 3337.830078 109.065544 3095.654297 109.101387 18678.810547 110.07209 1604.809082 110.106392 1309.223877 111.08078 3666.489502 116.071579 2411.776367 117.071487 6689.209473 119.085732 20216.613281 120.074577 2018.705078 120.080994 10639.793945 121.065987 1658.219604 121.102753 19676.478516 123.082275 6860.977051 123.11837 10631.991211 124.043457 1469.305054 124.076744 1983.407104 125.097435 3177.886963 126.00927 7521.183594 126.022095 226383.484375 126.092216 1523.621216 127.02684 6329.54248 128.019516 7766.12793 128.07222 8008.696777 129.069717 1477.862915 129.10379 1245.704834 130.051117 2731.351562 130.087723 1331.723022 130.977997 1693.470215 131.085648 17655.320312 132.103378 1620.092285 133.101486 26107.720703 134.105927 2211.676514 135.081985 1885.073242 135.118652 20315.484375 136.076996 2470.056885 137.097885 6923.506836 139.113098 1482.997314 143.085922 11979.347656 145.091171 2786.937744 145.101273 26970.746094 146.105591 1867.564819 147.081787 2238.682373 147.116959 28068.927734 148.004028 323028.8125 148.121796 1355.460938 149.008728 6987.387695 149.097977 7623.655273 149.134689 5990.878418 150.001434 7362.678711 151.113617 2768.901855 155.087585 6100.466797 157.101303 20741.5625 158.106308 1652.843018 159.094254 1542.911011 159.104828 3435.735107 159.116882 55920.929688 160.122314 8221.419922 161.097244 2047.483643 161.134811 21061.234375 162.137817 3102.905762 163.113632 6084.383789 163.149902 2498.069824 164.072968 1878.258179 165.093307 3374.369385 166.088287 6543.030762 168.103516 1592.507568 169.1035 7533.422363 170.108154 1785.656494 171.083374 1452.987061 171.117157 18019.957031 172.122665 2063.719727 173.097702 1802.900513 173.134949 13055.035156 175.114426 7390.394531 175.150696 11176.223633 177.129959 8522.993164 180.103882 2514.634033 181.088303 1799.953857 181.102432 3971.629883 182.08345 1751.661255 183.117188 18017.265625 184.121811 1961.480347 185.096527 11801.702148 185.132782 24021.677734 186.138336 2682.368408 187.114777 8497.712891 187.148712 11699.59082 189.128098 10768.75 189.165527 3134.088867 191.145508 2446.470703 193.124557 2030.517334 195.119431 5959.223145 196.124649 1498.487427 197.132767 14329.858398 199.113312 2023.609253 199.148483 49449.5 200.152863 10079.431641 201.128693 5250.936035 201.164185 9972.780273 203.146317 7222.014648 203.181 2148.076904 208.063965 49798.082031 209.068359 2569.842529 209.132645 94270.0 210.139664 14686.331055 211.148727 25727.402344 212.154251 3152.236816 213.131577 6657.412598 213.16394 36860.222656 214.170868 6334.489258 215.14566 5726.418457 215.182663 6430.888184 217.16069 2538.794922 222.082153 3041.692139 223.151764 14727.550781 224.153961 2209.027832 225.164291 22054.289062 227.143326 82263.15625 227.183136 26598.677734 228.146301 13674.039062 228.186569 6746.35498 229.159027 14944.65625 230.165512 2463.997559 231.176392 3660.221924 235.151276 2264.704346 237.163544 12796.020508 239.182678 6550.569824 241.159317 14681.980469 241.194778 11217.154297 242.200867 2329.770264 243.173874 12761.205078 244.180573 2093.406738 245.19249 2739.553711 248.097717 2989.892334 251.182602 2865.077881 253.197189 4579.989258 254.201248 1623.433716 255.154449 1718.572876 255.179337 8226.214844 257.190704 1865.265503 262.112732 4518.290039 263.183594 6169.39502 267.177643 2445.21582 271.208221 2145.087646 274.113708 2755.830078 276.130157 1944.510254 277.197449 2248.46582 281.194763 2706.60791 281.230377 2548.121582 288.128845 1856.12915 293.229645 5974.696777 295.210297 6041.962891 295.246094 7239.827637 296.24762 1925.637817 300.129181 1735.899902 301.159637 5926.370605 309.228058 1945.918579 309.260254 5258.740723 314.144897 5850.991699 316.162933 2124.220215 319.241699 91729.351562 320.251038 26866.736328 321.254944 2361.989258 328.161438 2007.633789 337.214508 8136.196777 337.252136 148997.203125 338.255859 51947.535156 339.269226 6178.751465 340.161346 2099.281738 345.147461 1602.30603 352.162872 6406.760742 354.179504 6236.592773 355.270172 6462.830078 366.179169 6012.519043 367.179108 2314.239258 372.235931 2883.075439 373.214478 14775.057617 374.220856 2105.990967 382.209869 2043.071899 391.224548 55598.945312 392.227722 17559.671875 447.348206 10165.267578 448.356384 4497.586426 453.309387 1779.859375 454.305267 1510.79126 462.26767 162273.75 463.270935 60895.425781 464.278473 24807.251953 480.278198 25891.498047 481.292908 9137.836914 498.23877 12627.545898 499.241333 4963.115234 499.312622 2683.231934 500.229309 2317.092529 516.246338 7188.443359 516.373657 7541.979004 517.25354 1914.435669 517.320679 2211.135742 517.387756 1613.800415 518.236755 2424.613525 536.249207 2043.810547 END IONS BEGIN IONS TITLE=CCMSLIB00013579665 PEPMASS=516.197 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579665 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579665 SCANS=644 55.054737 1210.589844 61.040169 1603.672607 63.846226 1188.06897 70.065514 5518.798828 70.155411 1214.071655 71.749443 1466.301392 72.836807 1352.311401 77.255638 1111.681274 79.449211 1185.359863 81.069992 5688.370117 83.085587 1722.66333 85.028481 2849.793213 85.064835 1689.40686 88.680367 1242.860962 90.054993 6282.346191 91.054176 1259.059326 93.069702 2536.823975 95.085526 2140.885986 107.085434 8487.710938 109.064674 1503.101196 109.101273 1507.027466 114.066193 6114.102051 119.085472 1999.004395 121.101227 2445.301025 126.021675 21848.402344 131.084824 2112.156006 133.086136 1747.421021 133.100845 2289.665527 134.096375 112992.210938 135.080917 1517.694092 135.100143 1375.260742 135.117584 1481.097046 139.001404 1256.1073 139.111786 1627.225464 141.018341 2596.494873 141.091034 2587.970947 146.060272 2110.795654 147.11673 2911.839844 148.07605 2051.345215 149.096252 1885.825195 151.075439 2257.339111 157.122406 3098.223389 159.117096 6151.429199 165.091034 40317.636719 166.095184 3362.106689 173.132172 2925.169434 175.147934 1915.81665 177.090286 5632.840332 177.102737 53784.96875 180.101654 2545.681641 181.109085 1375.613037 183.116608 1902.97876 187.111908 1506.276978 187.147644 1498.429932 191.106201 5934.830078 191.192657 1366.75769 199.147995 3415.013428 207.102081 1411.334351 208.064056 2301.822998 209.132217 8921.773438 213.164124 2160.022461 215.106018 1875.057983 227.143188 6127.158691 227.179657 2303.051758 229.157272 2860.717529 243.087357 6049.027832 245.117294 1685.035156 245.154068 2842.227783 263.16391 3263.884766 269.153381 3032.580566 269.187592 1792.733765 274.144409 1720.960449 277.143066 1750.747803 280.132599 45965.050781 281.135132 2217.762451 287.164673 8221.826172 287.199066 3189.207031 305.174164 8718.018555 319.240997 13009.689453 320.37207 1422.581177 337.252014 18290.181641 339.214539 2010.470337 340.152222 9323.65625 378.154144 8914.753906 456.168365 9790.326172 462.26651 16708.183594 END IONS BEGIN IONS TITLE=CCMSLIB00013579666 PEPMASS=515.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 106.0198; sirius atomic difference: 2C, 6H, 2N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579666 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579666 SCANS=645 53.936958 891.614319 55.054775 7371.689941 55.741001 1026.730591 58.287411 1048.381226 61.046856 1129.36731 63.286243 1207.099854 67.054642 6041.925781 69.070381 5352.790039 70.06562 1906.666016 71.068985 1221.86731 74.14241 1158.827393 75.026596 1400.574951 79.054497 6021.345703 81.070129 26206.935547 83.049232 2400.547119 83.085793 7095.417969 85.065002 6540.318848 86.096565 5582.776367 91.054192 2539.943604 91.952103 1221.795044 93.069984 16512.248047 95.085609 23501.267578 97.064743 4966.407715 97.101463 1299.697754 99.080551 2910.183594 105.06987 17688.369141 107.016197 2594.9729 107.085602 19878.714844 108.011742 1342.44165 109.065102 1328.21875 109.101265 19386.953125 109.796432 1196.674072 111.080589 1604.081421 113.058266 1361.915405 117.06974 2474.725098 119.085533 17775.291016 119.794952 1240.368164 120.080742 1925.81958 121.101288 17529.677734 123.055099 2219.744385 123.080574 5880.04541 123.117035 7937.876953 124.042801 202233.296875 125.046219 8217.463867 125.096474 2858.067383 126.022026 75417.117188 126.038406 7606.101074 126.091133 2025.953979 128.722565 1407.394775 129.070404 1552.445435 129.102234 2123.858154 131.085571 14268.745117 133.101334 18131.802734 135.080811 1894.164551 135.116913 17961.164062 137.095612 5305.82666 141.092453 1405.668945 142.02684 6915.842285 143.085983 6323.120117 145.10141 25278.701172 146.104385 1833.795166 147.117035 27626.464844 148.119476 1689.667969 149.096237 8076.650391 149.13266 16396.107422 151.112 2031.692383 155.085678 2942.980225 157.101334 17457.533203 159.116959 37706.058594 160.120529 2900.049072 161.096298 2968.243652 161.132874 28223.652344 163.111938 6793.685547 163.147873 2436.218994 165.090469 1517.831543 168.101685 3036.775391 169.101364 8212.1875 171.116898 12245.84082 172.120361 1552.035156 173.096573 1538.572021 173.132538 20402.033203 174.136459 2293.121094 175.11203 5633.722168 175.148605 15700.923828 176.150482 1496.05603 177.128006 3243.889893 177.164749 1404.057617 180.102112 46390.230469 181.103943 7966.699707 183.116699 8907.723633 185.132797 17296.646484 186.137024 1758.456543 187.112198 2400.074219 187.147598 8042.490723 188.150864 1855.433838 189.127533 6581.759766 189.163376 8243.073242 194.04895 1662.462402 195.117477 2480.913574 197.133057 9646.419922 199.147995 30888.757812 200.151733 2540.59668 201.127151 2051.398926 201.164032 14708.539062 203.143814 2269.022949 203.180038 3009.324707 205.15834 1847.549316 206.084656 70336.609375 207.088669 9508.554688 207.117203 2040.430176 208.063766 17691.390625 208.082352 5451.095215 209.113556 1365.692505 209.132706 36467.363281 210.137146 1676.631104 211.148453 22971.927734 213.092606 1673.352417 213.127441 1576.282715 213.164108 32511.03125 215.144089 2284.666992 215.180801 10677.956055 217.158447 1548.289062 220.143616 1486.48999 223.148193 9752.825195 225.163956 13815.908203 227.143845 30212.791016 227.179169 21175.876953 229.159241 10340.421875 229.195435 1726.420288 231.173691 1486.314575 235.148331 2400.140381 237.164505 8144.060547 238.038727 7443.319824 238.166565 2318.404053 239.179245 10061.400391 239.909363 1481.308594 241.158737 7412.568359 241.196732 9061.461914 243.174622 5140.250488 249.163254 2664.061768 251.179016 4820.463867 253.195557 12854.587891 254.200623 1491.610718 255.175201 4757.279297 255.21077 79226.929688 256.052185 1951.247314 256.214355 19165.929688 257.189453 2621.252441 263.179352 7400.232422 264.183899 1744.975098 265.196075 1933.050781 267.176025 1771.071289 268.213379 1380.815552 269.189484 2371.015137 271.205048 7163.734863 272.132233 2445.168945 273.222809 1677.087158 274.110626 2691.9104 277.193634 2767.269043 281.190796 2637.454346 283.205688 1471.509277 283.239502 1445.06897 284.131622 1801.194946 293.226105 6969.410156 294.230682 1742.082397 295.205139 6652.275879 295.241821 18390.039062 296.245911 2972.746338 303.169159 8575.863281 309.222992 3412.823242 309.256409 36374.84375 310.260803 8534.242188 313.24942 1483.949341 319.242096 60477.3125 320.24411 9896.419922 337.252472 153991.671875 338.25592 27444.597656 339.259247 2121.747803 355.263153 14805.362305 356.266479 2778.764404 382.20462 2067.580566 407.294403 2013.529297 442.277618 1754.817871 443.316986 2909.025879 447.349396 6446.726562 453.930603 1555.286011 460.288116 27709.640625 461.289612 13652.670898 462.267548 140252.03125 463.270477 20537.207031 478.299103 9231.251953 479.299622 6038.182129 480.277313 15216.96582 481.287994 1524.810791 496.308807 13789.173828 497.311249 6710.404785 498.298309 2037.147461 514.315552 1943.81958 515.297791 34798.53125 516.28772 9390.672852 END IONS BEGIN IONS TITLE=CCMSLIB00013579667 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9927; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579667 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579667 SCANS=646 55.018219 190902.71875 55.054554 1227415.375 57.070141 191260.171875 60.080994 423210.4375 63.94046 45570.15625 65.038918 62656.109375 67.054344 1893400.125 69.069954 590106.125 70.028954 107362.6875 70.902512 103618.382812 71.07283 56881.707031 71.085602 52912.492188 77.038589 58565.410156 79.054298 1318818.75 81.069862 2870407.0 83.049263 231983.90625 83.08551 595250.1875 85.064827 1217979.125 86.096436 982943.625 87.099831 310166.78125 88.668159 43728.972656 90.054932 91668.9375 91.054207 1645412.75 93.064224 85845.828125 93.069916 2182685.5 95.049118 193313.75 95.08551 2958791.5 97.064873 87954.15625 97.101105 241360.0625 98.983955 72718.953125 100.864502 45366.230469 103.054291 52147.390625 104.100037 68970.53125 104.106979 1943760.75 105.069901 3391516.75 105.104095 75040.164062 105.110374 722012.875 107.049042 85131.875 107.085487 2803400.75 108.011337 1727271.5 109.064888 367556.0625 109.071404 49334.191406 109.094536 89634.585938 109.101242 1501987.0 111.080276 220672.078125 115.054558 81686.570312 117.069885 878532.875 119.085518 3237634.75 121.064812 106228.367188 121.101112 1525252.625 123.080566 653066.3125 123.116753 437837.25 124.999916 599805.5 125.096085 257186.40625 126.021919 28430676.0 127.004364 97335.023438 128.01767 95987.171875 128.06189 95155.851562 129.069748 698195.4375 131.085602 2130393.25 133.101151 2501418.0 135.080399 346061.40625 135.116791 1006792.75 137.0961 315270.09375 141.07048 88823.546875 142.077744 352485.71875 143.085541 1871484.75 144.093475 108382.460938 145.101135 3080117.0 147.08049 192726.03125 147.11673 2331306.75 149.096085 398775.09375 149.132416 742303.875 151.111755 251001.3125 155.085526 709850.4375 156.093384 225176.046875 157.088181 84354.554688 157.101135 2655087.0 159.11676 4505356.0 161.096207 206370.09375 161.132401 1755013.5 163.111359 451893.15625 163.147629 190275.234375 164.037216 89697.671875 165.069504 52982.445312 165.126968 195015.40625 167.085571 118073.632812 169.101257 1172835.0 170.10881 267808.5 171.080093 83919.96875 171.116653 1676806.0 173.096237 245028.5625 173.132492 1245257.125 175.111679 724564.6875 175.148239 480016.8125 177.127731 524017.46875 179.085602 90749.265625 181.101654 467124.65625 182.109085 82414.523438 183.116928 1604751.625 184.073425 1538199.625 185.076752 700045.625 185.096222 528346.0625 185.116577 100637.617188 185.132446 2148041.25 186.077438 528158.9375 187.111679 291830.15625 187.148148 767692.1875 189.128296 410160.625 189.163727 194759.59375 191.143311 260450.15625 193.1017 176353.921875 194.109314 334072.96875 195.116608 371891.09375 196.124649 283744.40625 197.132935 960247.1875 198.138931 61784.644531 199.148178 2745472.5 201.127762 228591.71875 201.164017 728783.6875 203.143433 310328.8125 203.17865 70139.382812 207.11644 90314.0 208.063858 2068117.0 208.082687 92868.382812 208.125305 71867.328125 209.132462 3438207.75 210.140335 68071.335938 211.148117 1280561.0 213.129745 161382.828125 213.163589 2432480.75 215.142487 269780.5 215.179291 492635.4375 217.158295 119985.851562 221.132797 114852.039062 221.803955 52026.53125 222.079529 89064.898438 223.148178 846165.9375 225.163727 961412.0625 227.143265 2201809.5 227.17868 1229020.625 229.158524 590155.8125 229.194443 64887.59375 231.174576 242311.40625 234.079666 197491.640625 235.148636 107476.132812 237.164108 530936.3125 239.179489 625512.75 241.159073 527703.4375 241.194565 754977.5625 243.17363 390355.78125 245.190186 67134.65625 248.094528 206956.375 249.164001 255341.40625 251.179199 194356.109375 253.195343 395509.71875 254.204666 65103.285156 255.173996 453014.15625 255.209412 66437.460938 262.109772 91196.398438 263.17984 396389.625 265.194336 207815.015625 267.174133 76691.15625 267.207947 56489.902344 269.188263 98290.0 274.112213 58729.003906 277.193665 347469.25 278.049225 48224.902344 279.211151 108470.835938 281.190613 105368.179688 281.22641 99484.851562 291.208527 58533.628906 293.224396 365748.25 295.205536 366427.3125 295.241852 508335.4375 300.126251 110123.25 309.22052 167171.6875 309.257751 633530.3125 314.142548 76949.453125 316.158203 94982.101562 319.203003 90325.625 319.241791 3981082.75 337.25235 8961147.0 352.158173 214781.015625 354.172516 218265.828125 355.262848 2155185.25 361.51947 49941.6875 366.172638 111529.953125 373.272919 813196.125 380.185852 93574.367188 382.200836 57610.613281 420.219818 85889.054688 462.267059 13595454.0 480.277435 6144546.5 498.282074 636493.6875 498.349945 730785.625 END IONS BEGIN IONS TITLE=CCMSLIB00013579668 PEPMASS=496.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Tetrahydroxylated bile acid (delta mass 70.9861; sirius atomic difference: 2C, 1H, 1N, 1S; buddy atomic difference: -1C, -3H, 5N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579668 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579668 SCANS=647 55.055107 6039.529297 56.050293 1899.819946 57.070667 1934.852173 58.042114 1587.423096 60.045124 1997.993896 60.993855 1050.174438 61.539154 1031.631104 67.054947 1828.204224 69.067551 1268.174072 69.070862 6082.516113 70.065475 27112.222656 71.049759 1986.766724 72.081085 15103.750977 73.029335 6783.288086 73.065666 2201.839111 74.06076 2745.829102 75.02684 1648.124756 79.055016 2546.679199 81.034355 1281.972412 81.070183 12722.208984 82.120026 1009.766418 83.050156 2887.464355 83.086143 4792.864258 83.381058 1348.706421 84.044518 8530.760742 84.081024 17289.298828 85.029083 1619.39209 85.065689 7678.358398 86.060806 2483.050781 86.096542 52084.527344 87.044807 4550.066406 87.100754 4856.140137 88.039993 1328.745239 89.059792 19795.152344 89.235947 1080.083252 91.05455 1936.240479 93.070946 7755.234375 95.04985 4594.626465 95.061378 1952.058594 95.086662 11602.625 96.089622 1154.688599 97.06575 5021.496094 97.101974 2200.208984 98.06086 1798.263306 99.045456 1279.957153 102.055641 2524.548828 102.068398 1960.061646 104.053185 1819.818237 104.107071 18879.841797 105.071175 7575.219727 106.051216 5204.283203 106.066307 1469.693115 107.04985 2012.632202 107.085808 12539.240234 108.01252 4538.600098 108.049042 5248.124023 109.065735 1919.853882 109.101562 9047.695312 110.071426 17136.53125 111.081879 1514.339233 112.087746 1623.050537 114.067131 1661.681763 116.043877 1166.266235 116.070854 11746.961914 119.087234 10298.55957 120.081055 21865.185547 121.066353 2387.875732 121.102821 9597.958984 123.045326 2128.353516 123.08065 8657.754883 123.118103 2194.356689 124.083519 1497.131348 125.060982 2654.318359 125.097885 5485.54541 126.009018 5309.184082 126.022232 139076.0625 126.056938 1389.941162 127.025162 1551.163696 128.018723 2693.904541 128.108185 1424.202637 129.103302 2530.243164 130.051285 1801.697754 130.067062 5992.263184 130.087906 2372.246582 131.070419 1808.296875 131.087479 6042.255859 132.091843 1216.338867 132.103043 2245.00708 133.086487 11266.041016 133.103104 7814.036133 135.08194 2786.575928 135.118713 8178.205078 136.063446 2517.429443 136.077789 4959.768066 137.061554 1442.096313 137.098145 5043.745117 139.113892 1302.887451 143.087524 4713.60498 145.101532 11671.489258 147.080521 1893.962158 147.11705 11962.289062 148.077148 2262.052734 149.098038 5714.806641 149.134644 2405.47168 151.113892 2370.233398 155.087479 1889.227051 155.101151 1361.356201 156.079086 7974.660156 157.10321 7018.540039 159.093002 2960.304443 159.116852 13009.236328 160.122055 2002.844727 161.096817 3659.671631 161.134262 6119.288574 162.057312 5730.208496 163.114136 5940.035156 165.092697 2044.360352 166.088882 10841.849609 169.102448 2226.019531 171.119354 7322.105957 172.122162 1830.033081 173.096649 2692.091064 173.134644 7967.561035 175.113983 5889.904297 175.150681 2871.578613 177.06926 1371.238159 177.114716 5186.383789 177.129517 2345.770996 180.104446 5661.391113 181.105652 1577.056152 182.08284 1912.481201 183.119339 6422.641113 183.151871 1665.387451 184.073669 37568.953125 185.134842 6689.967773 187.112396 2408.608643 187.150726 4878.359863 189.130219 2917.30957 190.051086 1371.193848 193.125198 1677.900513 197.134842 2891.41748 199.151581 7213.136719 201.167343 1604.785278 203.111237 1357.693481 203.144638 3359.139893 208.063797 16259.875 209.133255 9398.874023 211.148529 9548.628906 213.128937 2491.004883 213.167572 7463.197754 215.144333 2922.665039 221.140518 1777.15979 223.150681 1777.468506 225.162521 10992.071289 227.143494 9236.5625 228.10791 2792.041504 229.161621 7805.731445 231.178207 1907.386353 235.151077 1739.830444 237.166565 4781.976562 239.181488 1953.925903 241.162323 2889.573486 241.198349 1899.406128 243.178543 11223.706055 248.096909 1441.221924 251.181793 1719.679565 253.158585 1708.278809 257.192871 1725.608521 273.162628 1991.366577 273.189728 7846.753906 279.235687 2377.667725 295.21109 1552.670532 300.127625 1608.57373 303.176971 1387.209229 307.244568 1542.64624 311.241943 1602.819092 317.231934 8266.607422 319.247833 7061.442871 335.237823 23828.25 336.24585 7138.377441 337.252686 15018.774414 353.248016 18496.984375 354.254669 2607.449951 355.26709 1942.607788 371.264923 4845.92041 373.145477 1307.552246 434.31134 1471.948486 444.963959 1421.825073 447.352936 2818.68335 452.317383 1389.496582 460.251404 8466.780273 461.261444 2182.880371 462.267853 11233.092773 478.262268 18217.291016 479.277985 6503.82666 480.30481 1805.065063 496.277008 1840.928345 496.346863 2765.633789 497.287476 1674.357544 497.361206 1773.220825 498.321045 12794.071289 END IONS BEGIN IONS TITLE=CCMSLIB00013579669 PEPMASS=496.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Ser-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579669 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579669 SCANS=648 53.914104 1259.749878 54.627743 1341.577148 55.018311 1883.305664 55.054756 18691.556641 57.033916 3100.399658 57.070347 12029.50293 58.041695 10174.038086 59.049599 10823.121094 60.044792 35184.714844 60.081383 1675.610229 65.038902 2216.741211 67.015724 3042.988281 67.054543 44143.878906 68.057884 2231.865723 69.033783 7850.924805 69.070221 48704.476562 70.065407 38918.640625 70.073357 2236.824463 71.049362 21028.392578 71.085747 9602.095703 72.080841 4031.541504 73.024765 2163.838623 73.028671 58173.332031 73.065018 13734.046875 74.031578 2660.192627 79.050095 2083.964111 79.054344 28227.677734 80.054497 22251.460938 81.070015 118175.429688 81.644318 1745.733765 82.017372 2456.111572 82.065125 4351.681641 82.073166 3404.892334 83.049545 12947.791016 83.085548 26232.761719 84.080902 49975.046875 85.028549 16511.005859 85.064896 65065.050781 86.096626 12874.779297 87.044106 37860.0 88.039452 25675.373047 89.059753 141264.5 90.055008 48153.847656 90.060646 2767.370117 90.063026 4393.289551 91.054283 15744.088867 93.069878 56039.148438 94.073029 3277.344482 95.049126 12815.672852 95.079727 3274.037598 95.085533 93784.046875 96.088768 7521.308105 97.065102 22654.404297 97.101097 15751.69043 99.043747 3510.192871 99.080391 39646.46875 100.075241 2436.525146 101.0597 8792.609375 102.067673 25050.455078 105.070007 33961.582031 106.049873 180769.640625 106.073265 2370.04248 107.048805 8216.996094 107.060135 2068.395752 107.078346 2664.166748 107.085518 66743.210938 108.088593 2935.07251 109.064819 15247.420898 109.101181 124852.0625 109.323189 1491.376221 110.07093 9222.381836 110.104286 4087.425781 111.04425 6389.678711 111.080421 17204.908203 111.116562 9137.583008 113.059532 7540.326172 113.071869 1620.34082 113.095695 10740.077148 113.715767 2181.917725 115.075233 15051.142578 116.070442 2378.313477 117.069984 15871.322266 117.090881 1786.228638 119.085571 43602.480469 119.719666 1608.725952 120.080734 5833.228027 120.088348 2010.254639 121.064819 12790.858398 121.092377 2207.366699 121.101166 66009.90625 121.771172 1742.854248 122.104256 2989.438965 122.387558 12097.542969 123.080269 15508.314453 123.116829 42832.550781 124.07415 2300.05249 124.081528 3471.85083 124.119781 4363.283203 125.059837 4356.430176 125.096123 28890.037109 126.02179 7499.135254 127.074371 2327.523926 127.111633 14249.28418 128.070587 4298.123047 128.391159 9793.655273 129.053787 2580.532715 129.069595 3432.155273 129.090897 2897.338867 129.102097 2498.862793 130.065033 2603.637939 130.086121 7997.530762 131.059601 3696.617432 131.069748 2537.775146 131.08548 33124.339844 132.088806 2143.585205 133.085876 69238.601562 133.101074 57055.605469 134.088928 2682.466064 134.104309 3349.79834 135.081009 16231.287109 135.116699 45115.953125 136.075241 8679.408203 136.120529 3319.251709 137.059662 35407.121094 137.095917 9402.728516 137.131851 13106.683594 137.397095 2053.348145 139.039185 2081.37085 139.051376 8403.756836 139.075409 13315.916992 139.111908 13717.226562 141.090408 2270.634521 142.049377 2618.199707 143.085678 22400.486328 143.10672 16504.775391 145.101151 51352.980469 145.734573 9354.758789 146.069427 2206.35376 146.093658 9609.884766 146.104507 2877.516846 147.079895 10749.861328 147.116776 46226.566406 148.119949 3491.714111 149.059387 3117.549316 149.095978 16626.177734 149.132492 34683.378906 151.075363 75230.515625 151.111938 14030.4375 151.147964 3324.853027 152.070251 2781.496826 153.054398 3082.618408 153.091125 4179.229004 153.127457 16583.650391 155.085922 3528.465576 155.097229 2352.961914 156.077255 3457.060791 157.065598 2100.333984 157.101257 42704.054688 158.067505 1777.84375 159.080215 7323.838379 159.10376 2440.835693 159.116852 65413.628906 160.120514 2443.540039 160.410172 2884.009277 161.095673 10393.764648 161.132568 27824.371094 162.112259 8053.33252 162.135284 2573.730713 163.075241 9554.175781 163.111816 12351.119141 163.147873 16209.420898 165.053787 3157.772705 165.091171 37991.433594 165.127243 8631.817383 166.049377 2955.077881 166.096527 8966.054688 167.070312 40451.882812 167.084534 3183.248535 167.106537 3937.94165 167.143341 2916.166748 168.104782 2257.914795 169.088333 1964.779785 169.100891 15233.079102 169.122269 2690.698486 171.091614 2245.272949 171.116806 27599.615234 171.137451 3722.142822 172.119766 2208.656494 173.0961 8539.972656 173.13237 23963.289062 174.07283 2584.571045 175.07486 9218.664062 175.097107 3852.752441 175.111526 9891.764648 175.14827 22543.433594 177.091202 37355.851562 177.111572 18798.238281 177.127075 12095.243164 177.163574 10337.967773 178.115128 2083.360107 178.131424 2651.168213 179.106293 4111.146484 179.143234 2364.326416 181.085648 3526.437012 181.100998 2952.861328 182.0802 3212.470459 183.062363 9974.166016 183.116943 20294.001953 185.096588 3054.71875 185.132446 27889.351562 187.075485 2096.297119 187.111343 9597.884766 187.148026 18810.201172 188.090591 22751.525391 188.105515 2743.609619 188.150879 3151.27832 189.091049 23171.769531 189.126816 8285.245117 189.163712 15870.523438 189.761047 3355.689941 190.120712 6837.35791 191.106598 154302.5625 191.179886 3448.508057 192.11116 2974.86084 193.121429 3549.076904 193.159195 2180.27832 195.116898 8289.051758 197.132751 18221.542969 198.127853 8751.749023 199.131012 2955.852539 199.148422 32060.101562 200.15184 2486.280518 201.127289 7930.352051 201.163376 22217.871094 203.10701 13644.859375 203.142899 10877.819336 203.179047 11051.629883 205.085999 6686.64502 205.12265 23896.041016 207.101654 36657.742188 207.119751 3458.060547 207.137909 2506.946777 208.134018 2958.072754 209.114807 3653.432617 209.132797 63810.921875 210.135452 3086.478027 211.148605 24783.408203 213.12674 7051.366211 213.163879 35851.542969 214.166916 2317.844482 215.106369 2588.721436 215.14328 7715.612305 215.179077 10627.021484 217.017883 6066.186035 217.122894 8117.445312 217.15834 3199.939209 219.101486 2138.343994 219.139023 3712.879883 219.174591 4035.006836 221.115799 4020.039307 221.135529 9072.503906 221.154785 4274.402344 221.191238 2173.471191 223.148239 16212.420898 225.164719 19330.748047 227.107071 3191.427734 227.143646 48441.339844 227.178818 19194.994141 228.182312 2277.351562 229.122711 2000.314209 229.134842 2734.491699 229.156906 14746.962891 231.137268 6412.075684 231.173859 3640.567627 233.117096 4261.47998 235.129074 2456.431885 236.128586 7251.206543 237.130646 4114.569336 237.163025 10320.855469 237.184875 8816.201172 239.148315 2691.146973 239.178818 14778.115234 239.200668 4931.005371 241.157928 9366.147461 241.194534 12213.942383 243.136017 1951.401978 243.173569 11923.678711 245.152924 9333.799805 245.188278 2758.619385 246.158279 2219.659912 247.169662 2154.505615 249.164047 2193.374512 251.178452 8477.513672 252.183685 2119.263672 253.195709 35902.085938 254.200577 3405.41333 255.173782 9317.650391 255.21312 15766.177734 257.153412 4207.105957 257.18927 2061.368164 259.133942 2062.030029 259.166382 3383.135986 265.195038 1903.436157 267.173676 3742.781006 267.210114 2149.885986 269.188599 3061.70752 271.142731 9514.401367 271.168579 3027.769775 273.122925 2639.720215 273.15152 2169.621338 273.184448 2412.719238 277.194 6927.439453 278.219604 1993.921021 279.20993 6782.340332 281.189941 2727.644043 281.224915 7182.394531 283.17453 4165.45459 283.241608 9447.62207 287.162994 3755.006836 288.167145 3651.564209 289.152832 16755.757812 289.218933 2354.414551 293.228424 5687.814453 295.205078 6871.148926 295.240265 8934.527344 299.199677 2810.474854 307.24118 3122.029785 309.219086 2293.133057 309.257263 6902.083984 311.199402 1967.546753 313.214508 2365.070068 319.241577 78537.960938 320.245667 2774.025635 335.237915 6122.184082 337.252472 154343.90625 338.255981 19427.392578 351.160706 22329.767578 353.24649 4094.76709 355.261414 9481.955078 363.303162 2736.345459 371.123566 44623.324219 371.162048 2941.008301 371.259644 2832.091553 372.126129 3957.589111 380.301086 2084.810547 381.314575 33790.371094 397.309998 3376.859619 399.326477 8946.978516 405.276337 2371.048584 415.241638 2534.109863 423.293579 2716.407959 424.285126 9345.202148 425.308899 3289.987549 441.315338 8837.575195 442.294617 158424.75 443.301086 20445.757812 447.346558 25948.238281 448.348267 7816.798828 451.242493 2298.712646 459.335907 11992.322266 460.305054 36498.019531 461.307892 3967.129639 468.303192 8139.589355 477.341492 31343.283203 478.340637 15384.193359 495.308319 9281.578125 495.352234 4339.700195 496.283478 14372.817383 496.338989 18296.496094 497.234009 14948.169922 END IONS BEGIN IONS TITLE=CCMSLIB00013579670 PEPMASS=497.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579670 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579670 SCANS=649 55.402241 1123.341187 72.081177 1412.27124 75.026924 1426.731934 84.08091 34769.816406 84.085709 1919.077026 86.09671 3079.911621 91.054871 1267.595093 95.04921 1397.171265 95.085518 2220.468262 105.070618 1439.890381 107.085526 1870.875 109.101067 1343.265015 110.071083 1342.687744 116.44297 1405.89209 119.08567 1488.186157 126.021828 6423.494141 157.100586 1497.626221 168.809143 1275.255371 173.132095 1268.842285 176.629028 1593.546387 187.108414 6677.619629 199.14772 1756.5448 208.063644 1615.253418 209.133087 2434.249023 231.152328 5754.473145 259.14801 2640.312256 319.242401 2411.889404 331.080597 20067.371094 332.083679 2785.554199 337.252228 6945.027344 346.090698 1409.4021 355.261749 2155.063477 462.266052 10029.976562 497.281158 6274.269531 497.359375 1432.9823 498.285278 1427.832764 931.928467 1782.746826 END IONS BEGIN IONS TITLE=CCMSLIB00013579671 PEPMASS=497.31 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579671 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579671 SCANS=650 54.572586 1285.018799 57.033749 1540.499268 58.041752 7950.978027 59.049431 2740.101318 59.705101 1084.469727 67.054474 2594.101074 69.033943 1644.645508 69.070198 1725.351562 70.06546 5780.465332 71.049278 3261.369873 72.080872 1383.595825 73.02858 44690.140625 73.064949 9582.920898 79.054413 1401.184692 80.054497 35262.640625 80.555984 2961.647949 81.069862 9502.850586 83.049179 2452.19873 83.085144 1277.966064 85.065041 2110.159912 86.096375 6057.421875 87.044022 40004.335938 89.059647 163742.390625 90.05471 1697.431519 90.063164 6830.420898 91.054176 1818.015381 93.070053 1319.534912 95.048889 2202.984863 95.085503 9060.84375 102.061119 2257.541992 102.06739 27613.388672 102.569038 2574.201416 103.038628 12565.797852 105.069893 2312.626465 107.070168 1994.804199 107.085373 6046.848633 109.064308 1403.015747 109.075912 1832.826782 109.101028 2350.453369 111.072655 3069.507812 113.059456 2496.17334 115.075523 1365.593018 117.091187 2270.671875 119.085503 2211.92627 121.064796 1501.263062 121.100937 3497.777588 124.080536 22395.324219 126.021843 46755.550781 131.070068 7914.473633 131.085419 1992.170654 133.085815 101310.75 133.101471 6313.92627 134.088806 7575.432129 135.116714 2772.612061 137.095474 1557.400757 141.017761 1437.754517 142.938416 31254.416016 143.084946 2244.38916 144.076935 2263.695312 145.100784 2772.967529 146.093369 8890.49707 147.064941 2266.87915 147.081284 1327.393677 147.117554 2425.176025 151.111313 1643.050171 155.098587 6975.641113 157.100967 2752.88501 159.116425 9528.599609 161.132263 2823.540527 163.111374 1563.13501 164.103958 2213.808105 166.088394 2180.550781 168.107025 1737.728638 171.137665 7074.446289 173.132156 3142.532715 175.097488 2413.054688 175.14801 3179.163574 177.11203 32727.816406 177.126938 2306.237549 178.115143 2104.427246 185.132111 2921.445068 188.1026 1853.682739 197.131485 1996.188477 199.126221 9700.001953 199.148178 2347.192871 208.064255 10834.799805 209.132706 2779.691895 211.148804 2042.681152 213.163147 5810.772461 215.127304 12332.40625 221.137894 8630.725586 223.149185 2002.934326 225.147705 5402.875488 227.143204 2646.273193 231.173767 2072.940918 239.149139 2577.720947 243.112686 2496.157959 243.156738 2534.189209 251.178711 2488.074219 256.116394 1563.87561 269.128174 1441.346558 283.174561 7253.546387 285.123413 11384.089844 286.125916 7602.257324 287.200348 1678.429565 299.139008 7344.351074 301.117157 2289.546875 302.122009 1997.897217 303.132874 7268.846191 314.139465 2291.618652 319.240814 10133.139648 337.214355 2694.084717 337.252167 22084.064453 355.261932 2700.58252 414.689697 1554.301147 437.175873 2109.087891 444.364471 1596.127563 447.346405 8572.197266 448.347992 2055.070801 450.264862 2280.102051 453.155365 1611.911865 457.164062 3121.463867 462.266693 29661.138672 480.278412 5870.498535 496.30014 6794.700195 497.191864 11603.137695 497.268219 9398.664062 498.203278 1667.94873 498.277008 9245.40332 642.284241 1960.036865 1436.060913 1744.02832 END IONS BEGIN IONS TITLE=CCMSLIB00013579672 PEPMASS=497.358 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579672 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579672 SCANS=651 51.272835 693.585449 51.723091 917.722717 53.864704 725.244202 55.054741 1905.648193 57.070206 1106.248413 61.234409 930.612427 65.349609 742.331177 67.054634 5687.445801 67.794807 810.387695 69.070282 3841.212891 70.065323 4580.385254 71.294823 825.403137 77.336388 947.710327 78.477127 823.984741 79.054314 5407.832031 81.070206 13281.023438 81.249458 829.393066 83.029076 913.991882 83.049179 1567.747925 83.0858 1404.34375 84.080948 3744.878174 85.065048 5871.52832 86.096458 3669.309814 88.039391 973.451599 91.054543 3472.790771 93.069977 13510.4375 95.085663 11491.102539 97.064919 3477.157471 97.101669 943.941467 99.080437 2265.06543 99.091667 916.360046 99.672424 773.954041 101.096298 809.978821 104.107437 1346.37085 105.070419 10265.089844 106.050163 1242.281738 107.085815 19104.638672 108.011475 3858.685303 108.048218 1001.370361 109.065338 1841.129883 109.10157 11494.828125 109.295822 914.845703 110.071594 1669.343262 110.084198 1021.683777 111.080742 1959.443359 114.066902 1489.151245 117.070412 2015.130127 117.916 905.003052 119.085869 14372.454102 121.065109 1168.272949 121.101738 9256.318359 123.080566 4326.397949 123.116844 5074.522949 125.096436 4079.338623 126.022583 129319.203125 126.878334 878.123413 131.08577 6946.979492 133.101669 12284.625977 134.104965 1082.855835 135.080994 2180.20459 135.117447 9601.310547 136.061981 7695.118652 137.096588 2265.286865 140.069763 879.527893 141.382431 885.505371 141.557205 859.314758 143.085419 5617.287598 145.101669 15941.447266 146.283478 878.012146 147.081345 1794.473999 147.116974 10993.633789 148.811142 886.59491 149.096527 2166.438477 151.112076 2071.941406 153.054657 1107.571289 155.085297 2014.268921 156.076416 1379.165527 157.101379 11650.857422 157.619141 867.140259 159.117233 25128.623047 161.09642 1224.713745 161.13237 7933.04248 163.111786 1734.930054 163.524536 865.828186 165.090897 1185.220093 165.127121 1244.248169 169.101013 4674.087891 171.116898 10558.580078 172.120361 1080.365479 173.13295 8048.725098 175.111557 4617.086914 175.148926 3846.992188 177.127823 1825.961548 178.379883 1001.898743 181.102036 1226.862549 183.117661 9118.151367 185.097 5607.765625 185.132706 11828.548828 187.148666 7098.499023 189.127945 2040.897217 191.154663 13427.061523 192.157837 953.448059 193.087189 5485.36377 195.117371 1017.10144 197.133774 5496.991211 199.148331 23113.019531 200.151703 1084.138184 201.127533 2177.481445 201.164062 5375.478027 203.143051 1707.866211 204.066208 949.794006 207.791168 897.692627 208.06427 33673.375 209.133026 43446.75 210.136276 1881.45166 211.148636 10111.186523 211.157013 1065.197754 212.151505 1270.949463 213.164871 21053.082031 215.142822 3392.591553 215.178741 4425.938965 217.159348 2036.886597 219.149261 6527.15625 221.131699 1022.417542 223.147797 5269.730957 225.164825 9159.466797 227.143417 39888.042969 227.179184 17134.035156 228.146881 1609.507324 229.158493 7820.643066 231.174026 3807.587646 234.079956 1838.282227 235.14856 1278.591797 237.160217 38558.753906 238.164856 5204.362793 239.179108 3431.536621 241.157852 6000.692383 241.194778 11309.262695 243.173889 5485.15332 245.472244 947.973755 247.217926 4251.78418 248.095901 4126.967773 249.163116 2082.811768 255.175217 3406.525391 259.593048 1034.29248 260.095642 1173.243774 262.110565 1833.647461 263.178436 1917.664185 265.192505 906.922974 269.190002 955.219604 274.111786 1596.572388 275.21283 4579.244629 276.215942 1270.552856 277.196075 1785.509888 281.189392 1967.192993 281.225189 1576.987915 289.227051 11582.962891 290.230316 2113.074707 291.196472 1299.364868 293.222107 17815.058594 294.22467 5135.570312 295.206055 4983.274902 295.242126 4350.426758 305.222626 1477.962524 307.237946 34548.707031 308.241943 8140.281738 309.221863 1285.851196 309.257965 6353.37207 319.242981 52798.539062 320.24765 6408.924805 323.23233 5981.776367 331.081146 11822.12793 332.083344 1351.158569 337.251556 95574.320312 337.275055 1239.131348 338.255646 11159.87793 347.234589 8360.87207 352.159119 3602.18335 355.263519 1908.635498 361.247955 7041.285645 362.253113 1722.21521 364.279114 1006.61377 365.244019 16477.271484 366.248962 1697.675537 368.187958 1499.025269 379.260895 18935.671875 380.264496 4806.553711 395.256653 1559.699341 399.433655 991.485413 408.219452 1200.403931 415.625641 1021.460327 420.220428 1696.079956 443.328827 11199.994141 444.329712 2057.44043 461.335754 58120.277344 462.267761 103259.789062 462.341766 20366.832031 463.268555 10885.96875 479.346985 107528.820312 480.278992 6050.756348 480.349457 35030.351562 497.359161 567844.3125 498.360535 186212.46875 499.290039 1446.911011 499.365112 11148.129883 END IONS BEGIN IONS TITLE=CCMSLIB00013579673 PEPMASS=497.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.0904; sirius atomic difference: 5C, 12H, 1O; buddy atomic difference: 5C, 12H, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579673 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579673 SCANS=652 50.015419 1141.899536 53.036549 933.028687 55.052837 1165.024536 55.055054 7444.925293 57.070572 2026.792969 60.04504 1087.057007 60.184837 920.627258 61.985676 943.366089 64.360786 1045.894165 67.055038 8115.798828 69.070152 22261.375 70.049416 1091.304077 70.065628 1589.873901 71.049347 22832.357422 71.08638 5189.449219 73.064964 17986.234375 75.026794 2310.66333 79.054314 8869.241211 81.069984 36901.058594 81.626526 1126.512085 82.074051 1796.058228 83.049675 2618.099121 83.086243 7317.295898 84.081108 1879.393066 85.065346 5083.255371 86.096825 2027.745605 86.930588 1124.425415 87.044632 2574.793213 90.054993 10888.161133 91.054901 4673.742188 93.069939 16795.103516 95.05011 4600.209961 95.08548 35187.804688 96.089294 4216.14502 97.06485 16957.929688 97.101189 10444.983398 99.080582 11956.525391 104.107544 3061.803711 105.069878 8884.319336 106.050766 5277.527832 107.04985 2232.160156 107.085495 18482.84375 109.065636 1596.068604 109.101242 40336.445312 110.105637 2424.079834 111.081345 2647.86084 111.117744 2676.70166 113.097496 1810.625244 115.040077 1609.506836 115.06813 6899.378906 115.075447 135708.203125 116.071877 4392.053711 116.080101 8983.410156 117.07119 1549.129272 118.041267 1838.324341 119.085709 11689.514648 121.066315 2650.7146 121.101204 19604.484375 123.046913 1338.7323 123.056221 2570.047119 123.081978 6626.354492 123.11824 14808.587891 124.077011 2080.947021 125.061256 1716.063843 125.071579 2052.144043 125.097717 6988.949219 126.022026 56242.023438 126.092857 1485.293823 127.113304 8193.108398 128.895126 1271.28894 131.085663 9412.878906 133.101227 15219.432617 134.106155 1819.727905 135.082413 6944.768066 135.116959 24206.609375 136.121704 1538.359619 137.047485 2594.949219 137.060959 2984.887939 137.097885 5044.049805 137.134125 5725.260254 139.076691 2439.009033 139.112732 3015.549805 141.128448 2008.442017 143.086563 2863.991699 145.101303 11044.053711 147.081619 2901.599365 147.116959 14387.635742 149.096146 315648.8125 149.134415 10059.77832 150.099426 32095.458984 151.076675 2432.984375 151.112991 2811.588867 152.057953 3700.828125 153.092514 2665.07666 153.11618 3473.086426 153.127396 70146.117188 154.132889 7490.103027 155.086838 1996.747437 155.107315 2247.178223 157.101166 11269.067383 159.11676 16725.564453 161.097519 2442.655762 161.132477 10489.919922 163.112625 4138.246582 163.150467 5633.109863 165.091263 14793.744141 166.08844 8932.704102 168.103088 1605.171143 169.103592 4882.64209 171.082581 5159.714844 171.118866 7074.249023 171.139557 2153.335693 173.08374 1516.7052 173.097748 1884.009155 173.135284 8284.09375 175.114273 7712.526855 175.150238 6241.692871 177.130127 5807.140625 177.165161 2012.449829 179.073624 1440.861938 179.108429 2729.40918 179.145569 1553.238159 180.104248 1964.572021 180.811493 1526.086304 181.08757 1660.567261 181.104584 1306.925659 181.123581 1790.884277 183.119125 2394.216309 185.098602 2905.46875 185.135269 6283.602051 187.114243 6864.879395 187.150696 5686.320801 189.112595 3171.494385 189.127548 34001.699219 189.165817 4839.683594 190.132996 2869.368164 191.108627 2125.260742 191.146194 1466.509888 191.181305 1905.809937 195.120239 1488.055908 197.134171 3713.666992 199.114853 1602.502686 199.148132 9873.00293 201.166351 4720.011719 203.109222 3007.820801 203.14447 2560.827393 203.181839 2823.035889 205.124527 2904.934814 207.141281 1630.991455 208.064209 15374.916992 209.132385 13387.726562 211.114334 2651.654785 211.151428 6552.444336 213.129959 1459.360474 213.163803 10813.007812 215.145157 1948.322632 215.183182 5655.00293 223.150879 4641.038086 225.167557 6565.092773 227.142776 12399.134766 227.182571 6917.241211 228.148758 1689.84668 229.162491 4849.31543 231.176987 2160.049316 234.773529 1530.16626 237.166504 1954.90332 239.10704 1568.413208 239.181198 2067.173584 239.204315 1820.377686 241.163086 1448.744873 241.19751 4990.263672 243.103867 2656.692139 243.176056 2789.543701 251.182266 2080.510254 252.866272 1615.191772 253.196426 4747.779785 255.211884 1493.960205 257.11554 5088.082031 257.192688 2065.238037 269.192841 2170.522705 273.225464 7055.451172 301.157623 1458.12793 301.218536 2699.523926 303.202026 1546.873657 303.235748 6079.048828 319.240997 17832.630859 320.248901 2692.449951 337.190948 1492.161621 337.25177 34572.566406 338.261749 6789.649414 351.272186 2260.781494 360.238312 1405.843262 369.285278 8822.677734 381.319641 1775.410889 387.29538 1959.740234 397.316711 1462.96582 399.334351 6557.169434 425.35202 6390.881836 427.329346 1552.032959 447.346436 15922.174805 448.357513 2894.808594 461.309753 1800.073242 462.266815 39412.089844 463.279724 10314.482422 464.291504 2809.490967 467.201508 1397.7229 480.284576 5019.33252 481.289185 2272.307129 497.295685 1925.540283 499.354858 1519.701416 END IONS BEGIN IONS TITLE=CCMSLIB00013579674 PEPMASS=498.224 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9296; buddy atomic difference: -5H, 1N, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579674 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103.033562 0.0 103.034554 0.0 103.035545 0.0 103.039513 1969.536987 103.044479 0.0 103.045471 0.0 103.046463 0.0 103.049438 0.0 103.05043 0.0 103.051422 0.0 103.055389 1487.05835 103.058273 0.0 103.059265 0.0 103.060257 0.0 105.061913 0.0 105.062935 0.0 105.063957 0.0 105.06498 0.0 105.070084 27196.900391 105.077316 0.0 105.078339 0.0 105.079361 0.0 105.080383 0.0 107.042618 0.0 107.043671 0.0 107.044724 0.0 107.045776 0.0 107.049973 11580.244141 107.055122 0.0 107.056175 0.0 107.05722 0.0 107.077187 0.0 107.078239 0.0 107.079292 0.0 107.080345 0.0 107.085602 34751.347656 107.094109 0.0 107.095154 0.0 107.096207 0.0 107.09726 0.0 108.006065 0.0 108.007133 0.0 108.008194 0.0 108.012459 2077.933105 108.016716 0.0 108.017776 0.0 108.018845 0.0 108.083832 0.0 108.0849 0.0 108.08596 0.0 108.090225 1550.254395 108.094536 0.0 108.095604 0.0 108.096672 0.0 109.021492 0.0 109.022575 0.0 109.023659 0.0 109.029053 6241.858398 109.033348 0.0 109.034431 0.0 109.035507 0.0 109.05603 0.0 109.057114 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372.223999 0.0 372.230835 0.0 372.23764 0.0 373.083771 0.0 373.090607 0.0 373.097443 0.0 373.104279 0.0 373.131622 6243.764648 373.172668 11081.944336 373.213684 2536.674072 373.241028 0.0 373.247894 0.0 373.25473 0.0 375.101532 0.0 375.108429 0.0 375.115295 0.0 375.122192 0.0 375.14978 5805.953125 375.191132 8986.790039 375.225586 0.0 375.232483 0.0 375.23938 0.0 377.114838 0.0 377.121796 0.0 377.128723 0.0 377.163483 8507.566406 377.198212 0.0 377.20517 0.0 377.212128 0.0 379.144409 0.0 379.151428 0.0 379.158417 0.0 379.186432 3305.736328 379.221466 0.0 379.228455 0.0 379.235474 0.0 380.11264 0.0 380.119659 0.0 380.126678 0.0 380.154816 2271.620117 380.189972 0.0 380.196991 0.0 380.204041 0.0 381.16925 0.0 381.1763 0.0 381.18335 0.0 381.211609 2081.628174 381.239838 0.0 381.246887 0.0 381.253967 0.0 383.103607 0.0 383.110718 0.0 383.117859 0.0 383.146301 3760.933105 383.188995 2650.697998 383.210388 0.0 383.217499 0.0 383.224609 0.0 385.110199 0.0 385.117371 0.0 385.124542 0.0 385.131714 0.0 385.1604 14788.314453 385.21048 7227.958008 385.246338 0.0 385.25351 0.0 385.260681 0.0 386.122864 0.0 386.130066 0.0 386.137238 0.0 386.173248 3472.266357 386.202026 0.0 386.209229 0.0 386.216431 0.0 387.096252 0.0 387.103485 0.0 387.110718 0.0 387.11795 0.0 387.146851 7887.594238 387.190186 9736.892578 387.226318 0.0 387.233551 0.0 387.240784 0.0 389.119659 0.0 389.126953 0.0 389.134247 0.0 389.163361 3671.665283 389.207062 3389.35083 389.236206 0.0 389.243469 0.0 389.250763 0.0 391.129639 0.0 391.136963 0.0 391.144318 0.0 391.181 8431.500977 391.217712 0.0 391.225037 0.0 391.232391 0.0 393.118256 0.0 393.125641 0.0 393.133026 0.0 393.162598 2263.460693 393.1922 0.0 393.199585 0.0 393.207001 0.0 399.092743 0.0 399.100311 0.0 399.107849 0.0 399.145691 2864.09082 399.183502 8535.905273 399.221344 0.0 399.228882 0.0 399.23645 0.0 401.111969 0.0 401.119598 0.0 401.127228 0.0 401.134827 0.0 401.165314 5818.797363 401.20343 3299.486572 401.233917 0.0 401.241547 0.0 401.249176 0.0 403.092834 0.0 403.100525 0.0 403.108215 0.0 403.115875 0.0 403.138916 4732.544434 403.180328 11463.722656 403.215698 0.0 403.223389 0.0 403.231049 0.0 404.138885 0.0 404.146576 0.0 404.154297 0.0 404.18512 2802.865234 404.215942 0.0 404.223663 0.0 404.231384 0.0 405.103882 0.0 405.111633 0.0 405.119354 0.0 405.127106 0.0 405.158051 8131.747559 405.204468 3289.95752 405.235413 0.0 405.243134 0.0 405.250885 0.0 413.109253 0.0 413.117218 0.0 413.125183 0.0 413.165009 6635.298828 413.196899 0.0 413.204865 0.0 413.21283 0.0 415.123627 0.0 415.131653 0.0 415.139648 0.0 415.147675 0.0 415.179779 7801.865723 415.21991 0.0 415.227936 0.0 415.235962 0.0 417.144653 0.0 417.15274 0.0 417.160828 0.0 417.201233 7750.640625 417.233582 0.0 417.241638 0.0 417.249725 0.0 419.123505 0.0 419.131653 0.0 419.139801 0.0 419.172363 5471.589844 419.213043 7953.543945 419.253754 0.0 419.261902 0.0 419.27005 0.0 421.141083 0.0 421.149261 0.0 421.157471 0.0 421.190277 7785.121094 421.231262 0.0 421.239471 0.0 421.247681 0.0 423.115448 0.0 423.123718 0.0 423.131958 0.0 423.164978 4812.938477 423.206268 0.0 423.214539 0.0 423.222809 0.0 427.122833 0.0 427.131195 0.0 427.139587 0.0 427.173065 2550.000732 427.203827 0.0 427.212219 0.0 427.220581 0.0 431.108246 0.0 431.11673 0.0 431.125214 0.0 431.176178 12477.863281 431.221375 0.0 431.229858 0.0 431.238373 0.0 433.0961 0.0 433.104645 0.0 433.11319 0.0 433.1474 2375.415527 433.18161 0.0 433.190155 0.0 433.19873 0.0 435.146637 0.0 435.155243 0.0 435.163849 0.0 435.206909 9174.69043 435.249969 0.0 435.258575 0.0 435.267212 0.0 436.155762 0.0 436.164398 0.0 436.173035 0.0 436.207611 2254.961914 436.242188 0.0 436.250824 0.0 436.25946 0.0 437.125061 0.0 437.133728 0.0 437.142395 0.0 437.18576 7072.536133 437.220428 0.0 437.229095 0.0 437.237793 0.0 445.130676 0.0 445.139587 0.0 445.148499 0.0 445.193054 10656.74707 445.228699 0.0 445.23761 0.0 445.246521 0.0 445.255432 0.0 446.139008 0.0 446.147949 0.0 446.156891 0.0 446.192627 2629.722656 446.237335 0.0 446.246277 0.0 446.255219 0.0 447.150757 0.0 447.159729 0.0 447.168701 0.0 447.213562 8001.804199 447.240662 0.0 447.249634 0.0 447.258606 0.0 447.27655 0.0 447.285522 0.0 447.294495 0.0 447.303467 0.0 447.348328 49326.3125 447.420593 0.0 447.429565 0.0 447.438538 0.0 448.283661 0.0 448.292664 0.0 448.301666 0.0 448.34668 16559.052734 448.41806 0.0 448.427063 0.0 448.436066 0.0 449.085297 0.0 449.09433 0.0 449.103363 0.0 449.139465 2430.549561 449.193634 3233.988037 449.229767 0.0 449.2388 0.0 449.247833 0.0 450.134277 0.0 450.143341 0.0 450.152405 0.0 450.188629 1988.287231 450.224884 0.0 450.233948 0.0 450.243011 0.0 453.175201 0.0 453.184357 0.0 453.193512 0.0 453.230103 2518.912598 453.267426 0.0 453.276581 0.0 453.285736 0.0 462.193848 0.0 462.203278 0.0 462.212677 0.0 462.222107 0.0 462.269257 102583.820312 462.353149 0.0 462.362579 0.0 462.372009 0.0 462.381439 0.0 463.13681 0.0 463.146271 0.0 463.155731 0.0 463.203003 16595.681641 463.278656 35427.273438 463.344879 0.0 463.35434 0.0 463.3638 0.0 464.140594 0.0 464.150085 0.0 464.159546 0.0 464.207001 6178.450195 464.273407 2645.539795 464.320862 0.0 464.330353 0.0 464.339844 0.0 465.119049 0.0 465.128571 0.0 465.138092 0.0 465.185669 11043.546875 465.233276 0.0 465.242767 0.0 465.252289 0.0 466.148376 0.0 466.157898 0.0 466.16745 0.0 466.21521 2988.128662 466.253387 0.0 466.262939 0.0 466.272491 0.0 467.104462 0.0 467.114044 0.0 467.123627 0.0 467.161926 2560.562988 467.200256 0.0 467.209839 0.0 467.219421 0.0 480.22525 0.0 480.235229 0.0 480.245209 0.0 480.285156 3561.347412 480.329437 0.0 480.339447 0.0 480.349426 0.0 481.129272 0.0 481.139282 0.0 481.149292 0.0 481.209381 13734.480469 481.275116 0.0 481.285126 0.0 481.295135 0.0 497.13974 0.0 497.150238 0.0 497.160767 0.0 497.213348 11727.748047 497.26593 0.0 497.276459 0.0 497.286957 0.0 498.140076 0.0 498.150635 0.0 498.161163 0.0 498.213898 8364.101562 498.298309 0.0 498.308868 0.0 498.319397 0.0 499.122284 0.0 499.132874 0.0 499.143433 0.0 499.154022 0.0 499.206909 18092.429688 499.291565 0.0 499.302155 0.0 499.312744 0.0 500.128632 0.0 500.139221 0.0 500.149841 0.0 500.160461 0.0 500.213501 7389.737305 500.266571 0.0 500.277191 0.0 500.287811 0.0 535.346619 0.0 535.358337 0.0 535.370117 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00013579675 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9927; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579675 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579675 SCANS=654 53.03904 200099.640625 55.054562 2912940.75 67.054329 3000844.0 69.069954 976575.75 70.029068 229594.78125 70.338287 689015.4375 79.054237 2896146.25 81.069885 6268537.0 83.049385 344474.84375 83.085442 1413189.625 85.064598 1786911.75 91.054276 3101410.75 91.352013 181654.203125 93.069923 4379837.0 95.085526 6010512.0 97.06514 225759.203125 97.101212 355292.4375 105.069901 6411709.5 107.078278 259994.484375 107.085548 6307324.5 108.011337 3088477.25 109.064705 306884.40625 109.101234 3267004.25 111.07991 348534.5 117.070137 1376469.375 119.085564 6249023.5 121.065025 183647.953125 121.101219 3488766.25 123.080429 1276974.875 123.116592 1233320.375 125.096283 404391.40625 126.02195 48955244.0 129.069977 1087470.75 130.077667 208542.03125 131.085632 5261638.5 133.101212 4400361.5 135.080612 401590.71875 135.116745 2480887.75 137.095734 337160.8125 141.070023 297254.5625 142.077667 716540.9375 143.085648 4433775.0 144.093689 210298.03125 145.101135 6794358.5 147.116943 3962699.5 149.096329 789283.25 149.132553 1190821.625 155.085297 1542147.875 156.093201 389085.25 157.101212 7408613.0 159.116776 9037902.0 159.129471 349960.84375 161.132492 2896554.75 163.112335 730587.0 163.148254 225760.8125 164.037491 334931.5625 167.085663 629418.625 168.093704 262752.15625 169.101151 3198807.0 170.108597 349152.59375 171.116852 4858515.5 173.095627 321394.65625 173.132584 2373044.25 175.11174 923637.75 175.148315 1175251.875 177.127579 940764.625 180.033798 163111.453125 181.101486 992276.3125 183.116928 5019281.0 185.096069 1812478.5 185.132492 5392841.5 187.111938 1144847.125 187.148285 2394045.0 189.12709 921789.875 189.16394 778944.9375 194.047577 218104.765625 194.109055 914616.0625 195.116898 1283424.75 196.125076 600853.75 197.13298 3162724.0 199.148239 10207790.0 201.126556 202028.1875 201.163727 1835447.75 203.143188 351115.40625 208.063843 7850330.5 209.132538 12887402.0 211.148102 3620643.0 213.129242 311056.40625 213.163681 7283072.5 213.182816 301495.5 215.14357 792004.3125 215.179031 1327958.5 216.088516 187311.53125 217.158813 289600.3125 221.132965 265207.25 222.079361 243986.59375 223.148575 1909882.25 225.164169 3105474.0 227.143204 9738539.0 227.178543 4804534.5 229.158676 1836283.25 231.173691 404637.96875 234.078735 292912.46875 235.147964 736298.0 237.163422 1478337.625 239.179382 1521686.25 241.158661 1763904.0 241.194382 2550669.5 243.174408 1293477.0 245.191345 176679.296875 248.094727 875205.0 249.163666 1016743.875 251.17894 370789.15625 253.194534 682617.125 254.204575 198958.796875 255.174438 989163.5 260.094635 320389.6875 262.112244 312539.75 263.179626 788395.4375 265.193939 295929.21875 269.190399 204606.03125 274.111725 232797.296875 277.195282 1158044.75 279.209991 180235.125 281.191071 312868.84375 281.225708 321725.71875 291.210449 225148.75 293.226349 1084269.0 295.205475 1328739.5 295.242004 1843544.875 300.126129 221590.3125 309.254852 1371120.375 319.241913 14577441.0 328.155304 212654.421875 337.252411 31975356.0 352.15802 988068.4375 354.173401 729979.9375 355.263062 1734823.75 366.173706 402990.21875 368.188202 757003.75 373.271149 251186.9375 380.292816 269670.03125 462.26709 52775268.0 480.277649 6794372.0 498.288483 608595.6875 END IONS BEGIN IONS TITLE=CCMSLIB00013579676 PEPMASS=498.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9848; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579676 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579676 SCANS=655 55.054867 13991.324219 57.070427 2421.414062 62.735638 2503.880615 67.054611 25709.267578 69.070221 16625.583984 71.049393 3009.900635 75.026588 231968.1875 76.029823 5957.179199 78.895905 2570.203613 79.05439 24039.445312 81.070091 128336.351562 82.073334 6064.406738 83.049355 14647.876953 83.0858 27633.453125 85.065018 28286.416016 91.054337 14817.859375 92.052887 64315.492188 93.069992 59201.351562 94.073174 3061.653809 95.085564 113580.703125 95.209198 2373.023682 96.088966 5812.063965 97.064926 23277.269531 97.101067 6835.228027 97.651077 2429.16626 98.059883 4261.788086 99.080818 3914.167969 101.059715 6292.674805 105.069916 70584.867188 107.049568 4610.651855 107.085564 113429.125 108.011269 14041.321289 108.047806 4581.045898 108.088577 5782.307129 109.06485 16338.928711 109.0942 3499.526123 109.101318 84845.78125 109.108582 3326.371094 109.846809 2388.118164 110.104401 3725.871582 111.080551 14625.836914 111.116829 3317.255127 113.096092 14125.883789 115.039536 3820.188477 117.069855 12495.808594 118.073418 2486.490234 119.085495 65114.636719 120.081253 2991.693115 120.089027 3715.145264 121.064888 6524.493652 121.101311 84891.304688 122.10466 2614.820312 123.080437 20378.181641 123.116882 32328.880859 125.096146 12526.227539 126.021996 490891.9375 126.090843 3985.840332 127.025124 5132.103027 129.054977 3894.892334 129.070343 10519.319336 129.091125 4349.397949 131.085556 61663.25 133.101288 81273.765625 134.105072 10667.773438 135.080627 16977.875 135.116852 88439.71875 136.120651 4834.424805 137.096054 17861.304688 137.132568 3859.451172 138.931732 2675.347656 139.075195 5083.523438 139.111801 3114.342529 141.070221 2792.125244 141.091293 3430.968994 143.085449 37255.828125 145.101257 131595.265625 146.10495 13951.148438 147.080536 18123.396484 147.116867 121399.320312 148.075714 47828.890625 148.120316 6059.196289 149.096344 24765.677734 149.132614 85758.90625 150.135971 11631.686523 151.11171 11613.46875 155.072784 4010.422363 155.085281 31549.955078 157.087601 5659.215332 157.101227 69795.960938 158.104813 10034.338867 159.116959 181884.046875 160.120163 23871.283203 161.095932 18593.492188 161.132477 138676.171875 162.1362 16283.788086 163.111649 13660.97168 163.147995 20918.384766 164.037766 3473.865967 165.0905 3892.846924 165.126816 4112.641113 167.106705 4522.805176 169.101791 23756.740234 170.105103 3628.447754 171.116699 50967.390625 172.120438 3561.32373 173.096146 17117.742188 173.132568 91117.679688 174.095047 16613.558594 174.135712 6347.941895 175.112427 31627.490234 175.14827 78083.8125 176.151154 11066.442383 177.127518 10572.855469 179.104736 2642.536621 180.102234 6294.678711 181.086578 4055.263184 181.101593 10492.9375 183.11676 43023.589844 184.119537 3410.967773 185.096268 11581.194336 185.132477 88861.382812 186.135895 17253.451172 187.111221 14299.771484 187.148132 47592.992188 188.151871 4540.210449 189.128067 26053.238281 189.163605 45855.367188 190.052856 17790.169922 191.106903 3767.935303 191.142395 6468.482422 195.101135 3309.760742 195.116714 23591.962891 197.132278 42155.476562 198.136246 3546.309082 199.111465 3273.708008 199.148224 123759.960938 200.152115 20414.810547 201.127548 11560.594727 201.163681 67172.25 202.167419 5165.268066 203.142715 20548.419922 203.179855 24391.751953 206.047958 4769.822266 207.117554 4869.067383 208.064163 103493.65625 209.066833 3781.149414 209.13266 166477.046875 210.135269 26836.205078 211.148132 77631.5625 212.152328 4558.322266 213.128403 10459.407227 213.163773 114823.109375 214.167419 16241.985352 215.143539 12949.796875 215.179703 41434.609375 217.122559 3029.203369 217.159195 5150.654297 217.196472 3259.594971 219.138702 3644.825195 221.133575 5873.26416 223.148392 43942.160156 225.128922 3577.684082 225.164124 58258.832031 226.167267 11221.3125 227.143463 120876.109375 227.178741 69996.460938 228.14679 20099.75 228.183029 5763.470215 229.159409 31199.804688 229.194489 14839.017578 231.174759 6202.667969 235.149887 21689.054688 237.164276 37345.960938 238.167114 11447.042969 239.179947 27824.226562 240.144028 3149.997559 240.181412 5189.985352 241.158752 27460.417969 241.19455 37733.105469 242.161606 4667.662598 242.198792 9452.859375 243.173904 16089.371094 243.209473 3527.138916 245.19014 3994.793457 246.079514 3754.030762 248.095642 9931.476562 249.163269 25880.191406 250.16774 5540.805664 251.179672 26087.591797 252.183762 6183.103027 253.158463 13006.350586 253.194809 43772.875 254.200867 13474.270508 255.175339 26299.386719 255.210678 506639.84375 256.214142 121431.34375 257.189972 6555.193359 260.095642 4067.344971 261.163971 3660.897705 262.111908 4911.619629 262.166809 3252.865479 263.178925 14550.530273 265.195801 5770.105469 267.175262 18934.509766 267.210876 11276.280273 269.189606 20226.291016 271.204987 26217.605469 273.122955 15247.65332 273.21991 8499.181641 274.111298 18069.289062 275.178864 3200.079346 277.19516 14478.821289 279.174805 2731.168945 279.210388 19252.738281 280.216797 4597.770508 281.189606 19745.521484 281.225647 12017.008789 283.169037 3134.925049 283.205139 5331.635742 285.185425 10206.086914 286.112122 5038.46582 287.201141 3013.404785 289.216461 6201.669434 291.210175 11795.09668 293.191772 4334.069824 293.226044 13742.258789 295.205383 22290.017578 295.241333 38695.929688 296.209808 5014.074219 296.246796 10867.632812 297.22171 12782.018555 300.126495 10832.914062 309.221649 12209.856445 309.256805 190330.453125 310.260345 49760.640625 311.235748 4340.492676 314.140717 11904.308594 315.230988 3992.011719 317.227081 35128.828125 318.229187 6241.75 319.241669 170735.703125 320.245392 49057.914062 326.141418 4405.133301 327.268768 19586.148438 333.14444 32528.21875 334.146545 5692.544922 335.236816 67885.78125 336.240906 15302.473633 337.25238 388729.21875 338.255524 116451.179688 352.15686 4462.755371 353.248993 25709.863281 354.172729 4582.838379 354.250427 3278.899414 355.22583 5543.804688 355.264465 41228.015625 356.266296 10538.550781 363.268951 11117.524414 364.271759 3243.781982 368.186218 3242.026123 373.25 4846.882812 378.278656 6448.473633 380.187103 5980.891113 381.28009 16066.131836 382.204498 15001.791992 391.262787 30324.753906 392.268341 11647.878906 396.220367 3698.70166 399.287933 12533.302734 409.273376 95262.8125 409.323059 4158.511719 410.277557 28543.849609 426.283325 63468.492188 427.284302 184458.390625 428.286652 43552.652344 433.460083 2900.17041 443.277039 4619.904785 444.290771 46007.519531 445.294739 163484.453125 446.29953 39350.492188 447.346497 26918.511719 448.3526 3771.017822 455.277191 25998.744141 457.345978 3130.665039 462.266968 406402.625 463.269012 132099.671875 480.274109 44536.273438 481.281403 23198.201172 497.324341 11285.577148 498.345245 22776.279297 499.307068 26805.164062 END IONS BEGIN IONS TITLE=CCMSLIB00013579677 PEPMASS=495.379 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 86.0849; sirius atomic difference: 4C, 10H, 2N; buddy atomic difference: 4C, 10H, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579677 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579677 SCANS=656 51.362831 927.609375 57.033924 1176.65271 58.065571 7084.425781 60.044823 2205.791748 67.054604 6394.153809 68.049881 1302.631836 69.070427 1696.38269 70.06543 103933.5 71.068802 1983.269653 72.080894 5265.966309 73.243774 1182.471191 81.070084 9507.771484 83.086014 1569.290405 84.080902 7925.320312 86.060249 1293.207275 86.096558 14783.829102 87.091728 9902.93457 88.039261 1526.50708 88.075745 41719.859375 93.069916 4842.459473 95.08535 9140.536133 100.075577 1798.647583 100.436661 1100.11377 104.106941 6402.071777 105.069893 1223.105591 105.102364 14188.103516 105.757851 1190.31665 106.049904 7482.312988 107.085548 6209.755371 109.064278 1476.241089 109.101105 6651.405762 112.076225 1393.255737 116.070557 2538.187744 118.086159 2125.824951 119.08551 2350.146729 120.080795 5110.943359 121.065292 1091.503662 121.101212 4498.214844 121.892433 1101.900269 123.04422 1199.512573 123.079926 1979.206909 123.116402 2806.026123 124.999611 1516.887695 126.091721 1863.349365 129.460358 1182.034546 131.084717 1926.379272 133.101654 1565.29126 135.116318 1501.484863 137.131989 1437.059082 140.068268 1472.848267 140.106735 6282.634766 141.102081 7176.127441 143.118088 2912.339111 145.100861 2344.168701 147.116867 6173.644043 157.101578 1394.799438 159.116577 6770.609375 161.133041 4689.161133 173.132034 2369.075439 177.126587 1203.631348 184.073242 11636.363281 185.131516 1469.233276 187.146225 2810.166504 197.131241 1374.583374 199.147598 2652.651611 201.163132 1636.510864 209.132477 6071.259766 211.147217 2504.342285 213.163376 6084.572266 215.179855 1720.288696 223.148987 1524.787842 227.142319 2219.980225 227.179321 2478.442139 228.105057 8634.993164 229.156647 1707.748047 261.220795 1960.49292 279.203735 1924.843994 279.230927 14911.173828 280.23584 1990.639404 293.226013 1831.160767 295.239594 1583.564087 297.241272 6239.401367 319.240479 11308.274414 320.246735 1900.291626 337.252869 15449.396484 338.255157 1920.586426 339.694061 1388.976074 377.285889 1577.875244 394.309998 13513.345703 395.313995 1694.470215 414.336151 1815.013428 423.336578 19912.904297 424.338654 5960.441406 441.347321 41661.558594 442.35321 12936.741211 459.358795 27856.392578 460.361115 12195.407227 470.352112 1372.865601 477.369354 24295.21875 477.822571 1415.715576 478.373993 8732.803711 495.379181 222238.40625 496.275696 1902.778076 496.382599 70284.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013579678 PEPMASS=498.29 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9943; sirius atomic difference: 2C, 3H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579678 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579678 SCANS=657 51.380634 7632.932129 53.038956 13442.049805 55.018131 14061.454102 55.052238 10718.415039 55.054615 186698.171875 57.03363 17742.294922 57.070225 52897.042969 58.065395 29216.769531 59.04948 220231.328125 60.052879 8583.660156 60.078274 12444.585938 60.081074 276498.34375 61.08445 37396.707031 61.42445 8633.97168 65.038658 9631.586914 67.05442 208384.796875 69.069954 63589.871094 70.028877 11411.452148 70.065269 7997.317871 70.117523 17944.363281 71.073006 82509.929688 71.085556 28045.763672 72.076309 14012.283203 79.054298 158493.5 81.065353 13992.457031 81.069931 329670.25 83.049103 37168.15625 83.085526 41372.441406 85.064781 89138.25 86.096466 790689.0 87.094124 14002.292969 87.099777 213249.953125 88.103111 16117.743164 91.054276 178210.71875 93.069939 289195.21875 94.631317 7341.888672 95.04924 33070.375 95.085564 319296.34375 97.065338 25275.515625 97.101105 29033.476562 97.158112 6827.116699 98.984207 59822.9375 104.107056 1332829.375 105.069977 382503.5625 105.075714 6528.71582 105.104027 28509.791016 105.110374 482910.40625 106.111221 88207.125 107.085571 346669.6875 107.092628 15947.610352 108.01149 175476.53125 109.064659 39105.28125 109.101234 167644.015625 117.070038 67067.648438 117.091194 17252.394531 119.085602 352319.5 119.093803 15509.914062 120.080772 8528.004883 121.064674 6702.664551 121.10125 153141.390625 123.08046 67361.71875 123.116806 41544.179688 124.039398 30236.570312 124.999931 441221.78125 125.096458 9965.12207 126.003387 74510.148438 126.022011 2092006.75 127.004082 99222.125 128.061768 8422.859375 129.06987 86243.460938 131.070419 51187.121094 131.085648 235065.984375 133.101334 235096.8125 135.08075 31026.580078 135.116928 114543.835938 137.059555 9280.333008 137.096237 45787.257812 141.069382 7644.354004 142.077988 33948.035156 143.085587 227004.21875 144.093109 14620.174805 145.101242 344762.09375 147.081009 9655.088867 147.116943 188464.09375 149.096039 35121.085938 149.132935 41228.875 152.100098 7159.998047 155.08551 80942.367188 156.094208 13519.101562 157.101288 383269.125 159.116898 353868.4375 161.095764 13247.267578 161.132462 127478.421875 161.144806 11690.067383 163.015427 9434.750977 163.111618 9536.952148 163.148376 7336.414551 164.037598 9195.140625 165.091339 99825.890625 167.08551 29891.052734 168.092773 7795.676758 169.101135 162028.90625 170.109344 31252.513672 171.116913 244722.9375 172.124115 10691.521484 173.096375 12861.460938 173.132309 115517.289062 173.144058 7550.887207 175.111771 56257.921875 175.134918 9166.328125 175.14743 52349.253906 176.361435 9017.9375 177.12764 16467.871094 179.085739 12954.373047 181.101746 47393.988281 183.11702 225561.359375 184.073502 1162211.0 185.077286 514765.5625 185.096069 74245.320312 185.132584 281811.75 186.077805 391246.28125 186.13797 9220.647461 187.112091 35988.003906 187.148697 75032.789062 189.128052 34165.117188 189.163635 18317.990234 193.101227 12436.521484 194.109436 38625.28125 195.117218 55921.78125 196.125092 40191.1875 197.132492 133636.765625 199.11203 12883.103516 199.148392 349090.53125 201.127625 9239.055664 201.163849 91860.171875 203.141953 8895.3125 207.117523 13791.208984 208.063843 314269.75 209.13266 505753.0625 210.139847 11938.761719 211.148209 188813.265625 213.128555 32622.654297 213.163773 267169.4375 215.145599 27043.408203 215.17955 69760.804688 217.159195 15858.102539 221.133255 15842.463867 222.059021 11329.87793 222.079285 17215.400391 223.1483 98855.125 225.163605 145703.515625 227.143341 349839.4375 227.178894 187246.921875 229.158905 71646.21875 231.17424 31577.125 235.147797 37391.5625 236.150436 38488.011719 237.164169 77264.78125 239.179779 71644.179688 241.15947 68770.679688 241.194473 123005.726562 243.174988 49843.90625 248.095215 16870.701172 248.154648 8398.289062 249.163925 28847.992188 251.179535 17644.058594 253.158783 14705.206055 253.195251 16716.259766 255.174774 35446.640625 255.211472 12380.146484 260.094696 13026.729492 262.111328 32387.007812 263.178986 59165.773438 265.195435 31460.130859 267.212524 13707.125977 274.109558 11639.024414 277.19516 45128.644531 279.211273 16023.94043 281.19101 18727.892578 281.223999 8860.993164 293.227966 64849.089844 295.205811 73005.140625 295.242401 88028.679688 309.257843 45272.265625 314.140198 8387.047852 315.281647 12539.661133 319.242004 516013.375 337.252625 1331019.625 352.158264 43531.503906 354.174561 13179.009766 355.263031 57424.085938 366.173462 13339.661133 368.188293 15183.957031 373.273438 15716.886719 420.220795 32040.779297 444.25708 9980.736328 462.267365 2383439.75 480.276794 200638.078125 480.338043 128794.703125 498.345703 686187.1875 END IONS BEGIN IONS TITLE=CCMSLIB00013579679 PEPMASS=498.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9921; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 5C, -1H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579679 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579679 SCANS=658 53.002285 3877.07959 55.054443 54984.058594 56.049473 4238.695801 57.033691 38234.964844 57.070076 185552.171875 58.06501 4312.133301 60.044506 70041.523438 60.080894 67045.375 61.083996 9880.0625 67.054237 78422.632812 69.069809 48554.359375 70.028748 25433.123047 71.048836 2965.080566 71.072769 26945.5 71.085457 107280.742188 75.043671 9030.169922 79.054184 30602.011719 81.06974 112286.953125 83.048599 2702.025879 83.085342 47986.507812 84.080383 2351.272217 85.064651 16769.005859 85.101074 52673.050781 86.096245 180905.390625 87.099518 54155.730469 88.039124 421750.46875 88.102386 3796.925781 89.059006 4959.692871 91.054085 34850.472656 93.064529 3083.894775 93.06971 50849.207031 95.085327 141180.546875 97.100883 21644.625 98.095879 2766.601807 98.983978 195346.671875 104.106773 354880.71875 105.069756 63985.777344 105.110146 128131.304688 106.049675 170227.203125 106.111092 21150.222656 107.085274 57826.558594 108.01123 30911.066406 109.064735 2975.223877 109.094131 2738.32959 109.101013 62955.207031 111.079414 3657.046143 111.116219 4786.348145 112.999359 3043.645508 114.52742 2068.263916 117.069405 17580.646484 119.085289 66698.679688 121.10096 23655.302734 121.999687 2975.787109 123.079712 10596.334961 123.116539 19273.064453 124.990417 4575.149902 124.99955 116945.34375 126.002518 13824.137695 126.021683 392940.21875 127.003769 27683.064453 129.069351 13941.673828 131.07756 2329.540527 131.085297 39443.867188 133.100906 49457.332031 135.0802 5633.121582 135.116592 20459.261719 137.094635 2197.201172 137.131714 4184.114746 142.077545 2862.74707 143.085297 43916.695312 144.092957 2510.115234 145.100876 67650.960938 147.116119 31327.091797 149.095612 2432.749756 149.131577 4096.609375 155.009995 154565.03125 155.085342 18630.980469 156.092682 5536.455566 157.100876 71354.429688 159.116501 71031.929688 161.13205 23814.394531 167.084167 2585.473633 169.100876 24405.03125 170.108322 2454.742188 171.116348 51940.546875 173.020233 26635.765625 173.095917 3678.102295 173.131973 21237.808594 175.111115 13352.238281 175.147324 9928.263672 177.126572 3395.968994 179.084732 4813.717285 181.100327 12598.875977 183.116547 45117.214844 184.073013 277656.21875 185.076767 116671.210938 185.0952 14927.861328 185.132126 56975.09375 185.147598 4561.404297 186.015884 4087.214355 186.077316 85920.46875 187.111023 4551.067383 187.1474 15758.895508 189.126633 3052.945312 189.162964 3895.061279 194.108719 4608.348145 195.116623 11656.320312 196.124237 3384.047607 197.13205 21389.683594 199.109894 2624.459229 199.147736 64011.101562 201.163742 18537.019531 203.142441 4203.431152 208.063324 61215.554688 209.132019 99705.3125 211.147675 39788.640625 213.128403 3143.910889 213.163452 56824.9375 215.141617 4137.296387 215.178772 9401.923828 221.225204 2240.047852 222.078812 3323.238281 223.147827 16903.505859 225.163544 21775.134766 227.142685 71292.859375 227.178436 39165.300781 229.157928 5469.942383 231.174026 2920.387939 234.077621 2751.472168 235.147339 5317.244629 236.752167 1889.247437 237.163635 14756.317383 239.179169 12824.074219 239.236404 23990.636719 241.158768 14695.80957 241.194702 20352.984375 242.041824 5656.777832 243.174042 3656.636719 248.095032 3677.86499 249.16452 5125.262207 252.269165 2851.882324 253.19368 3257.028564 255.173172 2801.514648 257.246887 3121.214111 258.992523 2623.959717 260.052765 10210.539062 261.552155 2813.952637 263.179047 3245.820557 265.194794 2818.528564 277.19458 5303.492676 279.211639 3321.693115 280.263062 12875.708984 281.190125 3128.193359 291.208221 2751.614258 293.225769 8811.116211 295.205658 15604.414062 295.241333 19460.757812 300.128937 2629.20874 309.257843 11191.860352 313.27301 613411.875 319.24118 99779.828125 319.27713 4989.79834 326.267853 52123.355469 337.251709 264748.25 352.156921 4542.749023 354.173462 3893.876465 355.26474 8113.279297 368.188629 3604.210693 393.187714 3900.15918 393.238983 122372.671875 393.288391 5211.412598 420.220337 3687.625 444.255524 2665.577881 456.261322 2737.347656 462.266388 460692.4375 478.329987 2254.237793 480.274689 49527.316406 480.336639 31843.857422 498.288055 7032.166504 498.344971 182319.546875 END IONS BEGIN IONS TITLE=CCMSLIB00013579680 PEPMASS=498.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.991; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005465583, 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579680 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579680 SCANS=659 51.568966 1176.696899 55.054913 2864.096191 57.034245 6102.17627 59.0495 78317.257812 67.051834 1606.661377 67.054977 7713.647461 69.070587 6742.680664 72.081337 1921.696899 75.022446 5645.665527 75.026405 119482.476562 76.030037 4057.200439 79.050713 1258.301636 79.054771 9036.84082 81.069878 22895.025391 83.049866 2204.562744 83.086365 5201.665527 84.045303 1567.051636 85.064705 12853.568359 86.097031 8146.330078 90.037193 12695.491211 90.05481 36330.414062 91.054512 3482.194092 92.052658 36627.851562 93.069771 13870.222656 95.085365 24279.242188 97.065308 2797.779297 97.078606 1193.747192 97.10173 2351.89209 98.060776 6511.037109 99.081139 6913.336426 100.076378 1886.260864 105.069908 17237.755859 107.085419 22580.037109 108.01178 1511.374634 108.040962 2279.358398 108.047676 40505.664062 109.065582 5184.694336 109.101028 23064.632812 110.105263 1962.883911 111.081093 2767.34082 113.096931 1864.062134 115.075867 1473.2052 116.071342 2711.45752 117.070465 2863.563477 117.090897 38468.546875 118.087318 1589.500732 119.085709 18055.421875 121.065361 2267.828369 121.101089 20411.771484 123.081833 7961.953125 123.117973 7168.727539 124.043938 1389.275757 125.060959 2067.293945 125.097221 5090.295898 126.021919 133806.546875 126.092377 1483.608032 127.026466 2515.175781 127.076004 2224.642334 127.11274 2838.507324 128.017944 2242.11084 129.070908 1838.843384 131.085831 10094.064453 132.081818 2141.359131 132.103195 2169.634033 133.101074 19380.357422 135.080826 4494.772949 135.117035 14332.165039 137.060654 3147.133301 137.096771 2633.113037 138.128738 1909.531616 139.075989 2090.453613 143.077896 1296.458252 143.087143 7423.583008 145.101089 24943.298828 146.107895 1335.700317 147.116806 20628.878906 148.121887 1647.620728 149.096069 12304.947266 149.132294 9912.243164 150.101105 1976.714111 151.076935 1713.655518 151.113144 2414.144043 155.087402 5833.515137 157.101212 17793.849609 159.116638 29336.300781 160.121475 2150.994629 161.132355 16222.599609 163.113647 7389.604492 163.14949 2880.154785 165.091217 1809.571289 165.128586 1594.513428 169.103119 8134.446777 171.116653 13675.5 172.121155 1678.550171 173.097504 3067.276123 173.134766 11132.550781 174.096085 2382.668945 175.11351 5944.838867 175.13472 11808.710938 175.15007 8944.292969 177.129517 7903.895508 180.102798 4452.381348 181.103043 1958.851196 183.116608 10848.688477 184.075012 3006.39917 184.135071 1463.981201 185.09816 2759.77124 185.135132 15360.084961 187.112991 3139.974854 187.150558 7433.592773 189.129562 7655.444336 189.165802 2900.734863 191.14595 1985.765991 195.118927 5489.724609 197.132523 10601.384766 198.138718 1653.224854 199.112961 1677.849365 199.148026 27130.728516 199.99118 1430.817505 200.153412 2368.13916 201.130142 2840.773926 201.163513 15088.178711 202.169525 2708.276855 203.146301 2415.535645 203.180878 1886.249023 208.063721 33305.910156 209.132294 45384.222656 210.139481 8607.185547 211.14801 16402.222656 213.130127 5925.199219 213.16362 27991.029297 214.169052 5317.87207 215.145233 6053.969238 215.179214 9860.035156 217.160965 2016.162598 223.147903 11169.99707 225.164001 12965.369141 226.169388 2429.436035 227.143112 36694.175781 227.182541 19048.492188 228.149078 7719.503418 228.184143 1617.12207 229.15863 10340.274414 231.17543 2655.85498 233.175827 1823.84021 235.150299 1604.845215 237.16716 6683.866211 239.18306 7432.023926 240.549072 1361.924683 241.161423 7643.844727 241.198212 8916.324219 243.177734 5890.209473 248.097336 2045.549805 249.166687 5085.268066 251.182343 5910.250488 252.187759 1670.415161 253.158401 1652.354004 253.198761 7542.797852 255.1772 5282.510254 255.21376 2628.593994 257.191406 2197.409424 260.096466 2205.840576 263.181091 2634.821777 269.191345 2461.463623 277.197449 2315.220215 281.193542 2738.483887 291.216522 1981.852661 293.229248 6348.614258 294.23288 1930.621338 295.20874 6850.226074 295.245819 6547.49707 296.21405 1606.854126 297.186279 1831.526367 309.228119 2345.478516 309.261444 5201.08252 311.20285 2217.262695 317.225494 1523.381714 319.241333 49004.160156 320.244904 14838.46582 321.259247 2530.209961 335.24231 9772.708008 336.244873 3037.725342 337.215179 4264.910156 337.251678 91657.960938 338.255127 26079.109375 339.272766 8258.553711 352.165436 1606.750488 353.251678 1852.166626 354.255402 1911.012451 355.263824 14396.504883 368.19281 2226.360596 380.294525 17128.105469 381.302368 5071.329102 398.312042 7581.006348 414.30365 1825.113281 417.245209 3060.25415 417.342133 2581.892334 426.290222 8884.397461 427.289856 2523.783691 429.307007 1990.326782 435.250702 1797.79541 444.293396 20438.511719 445.303741 8282.287109 446.304626 2607.945557 447.350891 11512.479492 462.275696 66906.515625 463.279633 29870.244141 464.280273 33221.03125 465.291504 2438.215088 480.283203 6068.565918 498.328308 5923.239258 499.320557 2740.718994 500.33725 81459.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013579681 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9934; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579681 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579681 SCANS=660 53.038914 113830.171875 55.018154 80477.046875 55.052139 64961.867188 55.054581 1045890.1875 56.049831 88931.039062 56.802704 43571.421875 57.033848 75087.296875 57.070213 369332.96875 58.065525 79073.03125 58.073421 76132.945312 60.081043 1715548.0 61.084347 255876.5625 65.038696 53974.207031 67.054352 1059336.375 67.359161 63660.75 69.070114 348896.40625 69.384415 43632.769531 70.028984 63751.234375 71.073044 514161.03125 71.085716 107047.9375 72.076309 82976.148438 79.054298 1021775.25 81.069908 1851624.75 83.04924 90990.492188 83.08551 441302.1875 85.064819 695217.0625 85.100838 57979.726562 86.09642 4786702.0 87.099709 1489629.5 88.103065 188781.6875 90.054985 829304.375 91.054169 1156354.25 93.069893 1689613.0 95.04911 56822.582031 95.07988 94128.539062 95.085533 1987724.125 97.064972 91558.460938 97.101204 69695.164062 98.984169 258171.1875 104.107002 7793474.5 105.069946 2454825.25 105.076073 57743.632812 105.10437 145505.8125 105.110313 2495319.75 106.111595 442846.0 107.04969 38995.71875 107.059204 47293.363281 107.08551 1758610.625 108.011375 1442421.5 109.064903 179369.21875 109.101204 1042496.25 111.080498 64118.757812 115.05439 68618.125 117.070023 540997.0 119.085556 2154756.5 121.064644 79474.679688 121.101189 982746.375 123.080246 406805.875 123.116783 434363.625 124.999901 2321968.75 125.095894 105491.46875 126.021935 17351716.0 127.004021 621322.6875 128.062088 56105.664062 129.069992 433661.4375 130.078033 49780.320312 131.08551 1584828.125 133.101181 1611822.5 135.080338 178027.125 135.116837 832921.3125 137.096741 108905.84375 141.069809 109777.5 141.524582 51170.296875 142.077942 96863.929688 143.085617 1431619.875 144.093613 100421.585938 145.101227 2062333.875 147.116898 1205687.375 149.096268 257877.78125 149.132233 328374.6875 151.112167 109766.023438 155.085541 513533.4375 156.093384 260961.65625 156.193161 44232.875 157.101151 2073347.375 157.113312 88199.851562 158.109177 55514.210938 159.080902 67865.070312 159.116882 2891216.0 161.095825 218802.234375 161.132462 1153407.625 163.111603 246915.0 163.14827 92605.765625 164.037476 98570.796875 165.126831 79992.8125 167.085434 63768.234375 168.093704 58957.523438 169.101135 1023131.125 170.108994 70874.320312 171.11673 1271160.5 173.096436 53024.695312 173.132492 1060082.0 175.11142 298236.53125 175.14801 404833.09375 177.127655 439773.21875 177.163666 46574.671875 179.084991 63021.667969 181.101562 362356.75 182.110504 50395.054688 183.116989 1137877.625 184.073425 6730334.0 185.077301 2705510.75 185.095718 433891.875 185.132477 1565387.5 186.077835 2318101.25 187.111649 223104.40625 187.148331 471897.53125 189.127808 315540.0625 189.16449 196357.203125 194.109512 259703.046875 195.116562 345534.40625 196.124344 96979.945312 197.13295 669582.9375 199.148209 2005692.0 201.128403 97994.820312 201.163666 479713.09375 203.14328 106911.679688 208.063934 1615623.125 209.132416 2854006.0 210.140396 82301.679688 211.148041 1098057.25 211.166199 67335.835938 213.129608 60159.921875 213.163956 1619776.375 215.142929 225203.96875 215.179611 312814.21875 217.158295 90395.054688 221.132309 82861.726562 223.148697 465297.71875 225.1642 771953.25 227.143158 1946032.25 227.178391 999979.25 229.158401 315814.71875 231.174652 74225.921875 234.078964 102903.734375 235.148407 167125.484375 237.16301 419402.03125 239.180344 424537.75 241.158524 268717.25 241.194885 690723.625 243.174622 311859.40625 246.079803 50420.453125 248.094315 108260.914062 249.163925 187852.65625 251.180069 98512.515625 253.19429 106847.296875 254.202911 71216.945312 255.174744 220438.375 255.212051 66876.75 257.189545 61333.453125 262.110931 61950.414062 263.178802 262824.09375 265.195496 105475.804688 267.210388 77405.898438 274.111633 49122.953125 277.19577 219394.359375 279.209595 47588.792969 281.190826 92434.359375 293.226044 327563.15625 295.205963 225498.203125 295.242096 472850.875 300.129761 56691.683594 309.256653 373656.9375 313.271332 55068.382812 315.279602 97470.921875 319.24173 2715846.75 328.155212 59033.335938 328.222046 51928.667969 337.252441 6599000.0 342.175201 70074.9375 352.155914 204490.0 354.175385 176329.3125 355.263275 1257802.75 366.172668 91031.164062 368.18927 92040.625 373.274445 419103.40625 462.267181 10586337.0 480.27713 3498678.25 480.337677 533617.9375 498.2854 321405.9375 498.34668 3121382.0 507.328308 57343.859375 END IONS BEGIN IONS TITLE=CCMSLIB00013579682 PEPMASS=498.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9985; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579682 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579682 SCANS=661 55.018524 1274.730713 55.054638 9133.231445 57.034267 6393.550781 57.070663 1857.27832 59.049576 57390.171875 67.054565 14012.667969 69.033859 1326.825195 69.07016 11639.520508 70.065781 6756.696289 71.049797 2762.081055 71.086243 5485.05957 72.081467 2392.358398 75.027046 8561.180664 79.05497 5561.806641 81.07003 26141.324219 83.049835 5510.81543 83.08567 9367.761719 84.081352 2453.118408 85.064934 13968.708984 86.096489 15377.575195 90.03788 1717.53833 90.054947 47249.03125 90.380325 1608.484009 91.054794 5733.854492 92.053551 2282.519775 93.069839 18049.099609 95.04998 6158.727051 95.085487 30252.236328 96.089386 1863.690186 97.065796 6472.301758 97.102264 6220.985352 99.044891 2093.825439 99.081451 8752.852539 101.059944 1853.886719 104.107872 1507.634399 105.069839 17258.882812 106.065674 2266.254883 107.050079 6377.774902 107.085625 30162.148438 108.012421 2920.7854 109.065834 7913.70166 109.101196 41209.898438 110.105858 4863.696777 111.044739 2276.887451 111.081497 8351.610352 113.060188 2127.975342 115.076035 1629.968872 116.071579 2254.54541 117.070427 2142.361816 117.091064 24044.330078 119.050049 1597.108887 119.085609 18035.410156 120.082108 7129.702148 121.058357 1441.615845 121.065102 9202.993164 121.101227 23206.964844 123.045097 2154.124268 123.081993 11315.952148 123.116898 11113.916992 124.077003 2700.912109 125.06057 1620.469238 125.097717 9865.124023 126.01329 6409.308594 126.022072 130309.515625 126.092453 2758.754883 127.111801 13151.706055 128.018921 2108.653076 129.07106 1524.353882 130.051361 1911.87915 131.0858 13457.333008 132.103622 4834.949707 133.101334 17669.660156 135.082077 7111.794434 135.116806 19334.957031 136.076736 1975.37207 136.121735 1846.453003 137.050613 2056.819092 137.059662 10743.634766 137.097885 7903.657227 138.056305 1663.012817 139.077469 2173.523438 139.113052 2219.476807 143.087357 8094.365234 144.941406 1526.690796 145.066025 1669.444214 145.101288 16637.904297 146.107208 1374.366821 147.081558 2980.42627 147.117004 19784.914062 148.121597 1345.856812 149.060745 1538.300415 149.096329 11386.283203 149.132645 11295.022461 150.056717 4579.927246 151.077179 6019.556641 151.112061 9126.419922 153.09227 2638.797607 155.072388 1961.185425 155.086746 2992.259766 155.108063 1346.252441 155.563217 1434.723877 157.103195 10822.160156 158.10643 1544.212036 158.119034 2535.064697 159.116714 23958.71875 160.121735 2066.697266 161.098282 5652.044922 161.132278 18933.626953 162.13736 1993.114746 163.076889 2655.198975 163.113724 7297.425293 163.150208 6302.851074 165.093033 2430.896484 165.128876 2566.787354 166.087921 4654.755371 167.10817 2676.514648 169.089355 1301.761475 169.103821 5779.966797 171.104431 2745.611572 171.116852 13506.810547 173.098419 5883.093262 173.119629 2726.822754 173.134644 10640.396484 175.100601 1649.032471 175.113922 5053.703613 175.134933 10459.084961 175.150467 11896.915039 177.129883 7522.30127 179.072662 1168.400513 179.092422 1936.423584 179.108459 2121.318115 180.0681 6657.501953 180.103394 2717.131592 181.072021 1678.385864 181.103165 2592.987061 181.124863 1620.501831 183.116928 10588.824219 184.075516 1943.694336 185.098236 5397.495117 185.132584 15276.636719 187.098953 1848.050659 187.114502 7264.524414 187.150711 7889.075684 189.093719 1358.380371 189.129623 2346.182373 189.16568 4481.978516 191.108551 2477.901855 191.144531 1806.854736 193.124603 2405.105713 195.119904 6163.014648 197.10022 1885.902222 197.135452 5121.007812 199.11409 2602.285645 199.148239 17070.947266 201.092819 1575.078613 201.130157 2070.480713 201.164581 19064.574219 203.145737 5101.248047 203.183212 1711.496826 205.123825 2760.335449 208.064072 39649.882812 209.068619 2878.711426 209.116211 2679.364502 209.13327 22843.144531 211.148926 12568.488281 212.15387 2314.663818 213.128998 2933.237549 213.164062 19901.289062 214.169403 2935.784912 215.14502 5408.719727 215.179718 14597.801758 217.125259 1635.17041 217.16156 2789.054199 219.14035 2058.296631 223.151093 2959.383789 225.163437 8838.655273 227.143951 19098.117188 227.179123 14830.297852 228.149536 1727.394653 229.125183 1928.496216 229.161896 7289.140137 231.141876 1842.625977 231.176743 2456.974365 235.151093 2441.403564 237.167526 1779.005859 239.144043 1628.849121 239.182281 6158.948242 241.161499 5400.977051 241.198776 8258.880859 242.199997 1778.252075 243.177505 7723.171875 243.213638 1882.325195 245.193192 1553.939331 247.136734 1854.821411 247.172974 1441.109497 249.167038 2814.384033 250.112366 1655.359863 251.184067 7194.166504 253.162338 1436.941528 253.194977 9079.632812 254.202576 2415.904785 255.175858 4633.439941 255.214066 8445.865234 256.218353 1516.838989 257.193237 5198.569336 262.114105 1740.542358 262.384674 1387.420654 263.141846 1820.449951 265.196777 2250.218018 267.176422 2290.799561 269.192749 6373.572266 271.098267 1638.014404 271.205872 1782.850464 273.188446 2034.378784 274.11557 1705.576416 279.213257 2074.350098 281.158905 1525.117554 281.192535 1795.521362 293.228271 1479.817505 295.209747 1332.704224 295.243408 1939.099731 297.186279 2281.939453 299.201141 4035.315674 302.144379 1912.74353 309.223938 1629.914307 309.261078 2252.591553 313.184387 3085.825439 314.14566 4481.190918 315.197113 2023.015869 317.216339 1524.727051 319.241852 24097.978516 320.250336 8187.962402 321.261139 7909.208008 337.213898 2864.481689 337.252106 51992.398438 338.256622 14772.84375 339.266296 11110.224609 354.179504 2181.749756 355.270142 8099.152344 356.273254 2321.156982 363.30899 1813.978882 364.314056 1464.501221 368.193054 2625.05127 427.293762 2276.707764 429.308472 2819.775391 447.349182 13113.794922 448.356506 2711.519287 462.26709 51235.050781 463.27066 18989.521484 464.283386 51695.113281 465.294556 7368.907227 479.284607 1566.647705 480.276794 8975.654297 481.300201 8564.029297 498.34491 1791.185303 499.307922 5909.138184 500.339386 38254.359375 END IONS BEGIN IONS TITLE=CCMSLIB00013579683 PEPMASS=498.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9951; sirius atomic difference: -5H, 9N, -2O; buddy atomic difference: 4C, -1H, 3N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579683 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579683 SCANS=662 50.771301 1059.613037 52.448383 1027.644165 67.05439 1911.411499 69.069656 1347.520874 70.065552 1488.765625 71.257019 1184.033203 79.982315 1200.67395 81.069931 1666.036743 85.251701 1188.200684 86.096489 2254.657715 93.069946 1792.907349 95.08503 1669.294922 103.558075 1254.422485 105.07 1224.273438 107.048607 1362.903076 107.085442 1833.246216 108.047623 6289.090332 110.071266 13308.738281 116.07019 1830.86792 121.101517 2131.894775 126.022079 15213.157227 126.092201 1312.805908 131.085434 1301.870972 140.068329 43425.917969 141.148651 1215.643188 145.100739 1837.434692 156.077148 12408.731445 157.101608 1629.586182 159.116837 2641.205078 169.100525 1369.52417 171.116821 1946.978027 183.116257 1404.194214 185.132843 1584.498047 199.147552 2099.664307 208.063538 5187.898926 209.132217 2686.770264 211.148636 2114.290771 213.163635 1769.269775 227.144165 1643.046875 227.180267 1613.437012 317.065613 2113.820068 319.241119 6176.27002 319.583588 1489.075684 337.252869 12373.852539 338.250092 1414.326294 434.328857 1719.625732 444.676208 1637.285156 462.263702 18207.828125 463.274872 2406.080322 480.291748 1486.966309 498.317749 11863.37207 499.303986 2413.940186 END IONS BEGIN IONS TITLE=CCMSLIB00013579684 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9946; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465494, 2-((4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579684 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579684 SCANS=663 50.256977 862.361755 51.354069 766.969666 54.392372 891.694885 54.473553 1815.930298 55.054676 15452.235352 56.12373 963.517273 57.07048 1395.054077 57.463539 855.541626 57.610878 1150.245483 59.049595 5131.189941 62.599442 868.822327 67.054565 17789.267578 67.333847 1027.667236 68.667717 1210.905518 69.07019 11620.075195 69.69957 1079.324585 70.065529 2423.355469 70.794273 1298.789429 74.653343 1128.449341 75.026581 4415.066406 77.19696 1066.677856 77.251938 1158.644409 79.054497 14003.692383 81.070061 75490.328125 82.07341 2439.622314 83.04937 2306.671875 83.085686 19251.779297 84.081024 956.055176 85.064934 36969.59375 86.096573 2581.17041 90.054955 2475.692383 91.054268 14603.561523 91.911446 1712.465454 93.069977 42655.921875 95.04924 1418.128296 95.085609 73433.070312 96.088905 2336.767334 97.064949 7489.180664 97.10128 9619.09375 99.044319 1845.641113 99.080513 2190.393311 99.930817 1039.786865 101.059967 1826.976685 103.075478 973.286194 105.070122 52682.382812 106.07338 2647.593262 107.085739 94194.695312 107.523338 1026.273926 108.011528 20229.03125 108.04776 1223.935913 108.089233 4564.553711 109.065063 6935.515625 109.101456 62754.078125 110.071724 1427.203003 110.104691 1733.974731 111.080521 7817.093262 111.117226 2162.70459 112.084221 1000.967957 113.060104 1211.292236 115.054436 1456.948608 117.054947 5863.379883 117.070213 10141.007812 119.085854 56024.074219 120.089188 2499.80127 121.065155 6223.973145 121.101509 75915.054688 122.104988 1841.747803 123.080734 19791.623047 123.117126 26820.441406 124.043076 2178.246094 124.075935 2095.361572 125.096474 17746.175781 126.022354 861996.5625 127.021622 2225.058838 127.025589 14436.341797 128.018066 17286.982422 128.026535 1505.417358 129.07019 6082.667969 131.070404 5088.306641 131.085999 34347.070312 132.089279 2101.200439 133.101639 72404.351562 134.105103 2449.951416 135.080963 11245.981445 135.117279 86017.828125 136.076263 1217.37915 136.120636 4552.619629 137.060059 1203.247681 137.096649 13469.320312 137.132996 1808.696533 138.09201 4714.539062 139.112122 1536.454956 143.085876 19998.847656 145.065704 1274.111328 145.101593 99364.640625 146.104675 8573.719727 147.080658 5293.87793 147.117203 107521.21875 147.771423 1235.116211 148.120422 8443.851562 149.096436 16162.229492 149.132782 88465.742188 150.136246 4077.948975 151.111969 10715.196289 152.071121 1170.95459 153.091141 1407.784424 153.128052 1349.621948 155.085648 10965.327148 157.095352 2162.499756 157.101303 40721.34375 158.104523 2406.539062 158.554657 1222.538452 159.116943 113260.257812 160.120346 12361.532227 161.096283 6288.462891 161.132584 110661.953125 162.136063 7121.343262 163.111877 23576.865234 163.148178 41935.179688 164.037689 8927.140625 164.070587 1961.362427 165.091583 1711.417725 165.127472 8446.261719 166.050156 1057.779663 166.086624 2520.798828 169.101379 24958.537109 171.117126 32484.521484 172.120575 4918.480469 173.096558 5324.95166 173.132812 41506.953125 174.136215 4617.057129 174.696411 1090.640747 175.112167 29827.40625 175.14856 74747.726562 176.152084 1732.265991 177.127792 34994.019531 177.164169 11853.087891 180.032761 4682.777832 180.102325 4428.852051 181.101639 5124.892578 182.081879 4200.427734 183.11731 24009.955078 184.120544 1760.615967 185.096863 9737.990234 185.133072 62722.1875 186.136307 7929.145508 187.112396 7944.59375 187.148697 40836.3125 188.152069 2615.912842 189.127975 26121.931641 189.164368 34880.433594 191.143616 19465.943359 191.180008 1729.693848 192.146667 1236.097778 193.122635 2335.833008 194.049072 6366.198242 195.117401 9445.928711 197.13324 25147.542969 198.136292 5840.157227 199.112564 1540.712158 199.148895 94872.8125 200.152252 12789.210938 201.128021 2620.362793 201.164459 93150.828125 202.167694 5910.971191 203.143356 24696.955078 203.179932 19046.837891 205.159241 5947.927246 206.048737 2404.140381 208.064301 155219.15625 209.067413 6473.161133 209.132919 123478.015625 210.05986 1854.520386 210.136108 18135.759766 211.140976 2454.599121 211.148651 73166.273438 212.152145 8331.27832 213.128052 5238.533691 213.164246 90614.710938 214.167023 11217.654297 215.143585 13516.966797 215.179672 94146.210938 216.183151 7265.877441 217.158783 14190.34082 217.194931 7923.702148 219.174164 1116.867188 221.132614 1411.60498 222.079819 13227.676758 223.148376 22567.609375 224.151855 2439.682861 225.164017 54232.476562 226.167053 6272.478027 227.143234 108288.328125 227.179642 63870.660156 228.146652 18784.791016 228.182617 8719.288086 229.158875 57365.785156 229.195343 32250.464844 230.162003 6138.245117 231.174515 17068.886719 232.178375 1407.819214 233.153503 1478.069092 233.19017 1114.296509 234.079895 12931.793945 235.083191 1565.012329 235.148788 2412.21167 236.09549 6556.791016 237.163956 18221.033203 238.165955 3834.906006 239.179642 25018.228516 240.183243 2512.843262 241.158951 19628.417969 241.195236 42087.996094 242.161743 2027.416748 242.19812 8952.102539 243.174637 35151.96875 243.210892 26542.921875 244.177826 2468.503174 245.153641 13658.27832 245.189957 5944.141602 246.078949 1667.006104 248.095154 19444.914062 249.164062 5751.330078 250.110611 5207.236816 250.167343 2137.482178 251.17923 9835.961914 253.158997 4457.947754 253.194946 10465.063477 254.200195 1600.197632 255.174561 14551.392578 255.210587 11330.772461 256.177582 2231.869385 256.214417 2089.248779 257.18985 13040.65918 258.078796 1154.861206 259.169312 2509.774414 260.094818 7469.619629 261.185242 1858.830322 262.110931 14394.479492 263.179138 10861.099609 264.184784 1402.143188 265.195679 9402.915039 267.175049 1410.404053 267.210754 4044.570557 269.18988 5993.521973 271.205841 4493.609863 274.111389 12302.245117 276.127319 10159.137695 277.096313 1201.274414 277.195038 10094.106445 278.198517 1684.52832 279.210724 7019.302246 280.190155 1325.03894 281.18985 6054.850098 281.226959 4396.742188 283.20639 2357.677246 283.242432 1808.848755 285.123474 1656.482178 286.110626 2325.69165 287.139832 1275.614014 288.126801 17389.732422 290.142242 2287.530518 291.211304 2026.357666 293.226654 11421.226562 294.230347 1728.160889 295.206543 13088.647461 295.242188 20944.326172 296.209412 2575.430664 296.246002 4384.125488 297.221344 10107.453125 297.257904 6439.197754 300.126953 9822.705078 300.191498 1181.744873 301.154694 1862.501587 302.142426 24187.966797 303.134949 6125.025391 304.217712 1332.203125 306.153809 1315.86499 307.242371 1470.266968 308.244995 1242.488159 309.221466 5261.013184 309.257996 86452.640625 310.261261 22067.109375 311.237518 1503.382202 311.273773 2166.767334 314.142639 11863.341797 316.157593 13693.485352 319.242279 122330.570312 320.245575 38669.253906 321.258026 70155.632812 325.253082 5411.358398 326.25531 9561.672852 327.270844 8073.193848 328.157745 14791.041992 330.174652 8346.303711 335.238281 4131.490723 336.242126 1929.847534 337.252808 237310.234375 338.256256 74819.4375 339.268829 115798.632812 340.157867 2450.388184 340.272308 2302.791992 342.173218 8586.664062 344.189606 1861.318604 345.144806 60443.269531 348.132416 1728.678833 352.158203 7876.623047 353.161499 2093.017334 354.173737 20668.390625 354.249939 2543.606689 355.17627 1443.831055 355.240845 2162.39209 355.263458 64038.429688 356.189545 10877.091797 356.266602 20020.550781 363.155396 40554.703125 366.172333 1710.587158 368.189789 13380.71582 370.205414 2644.008545 371.257996 2547.046875 372.263031 4452.5625 373.139374 1842.705444 373.272003 5653.351562 375.154724 1969.619629 382.204742 14577.651367 409.273865 1794.30542 420.221375 1529.796387 427.283173 4777.324707 428.286774 1613.42749 444.25592 1629.655273 447.346985 7696.34375 448.350647 1627.717773 452.28302 2606.208496 462.26767 205100.84375 463.270844 82683.0 464.283356 396268.5625 465.286072 22544.375 480.277985 63409.652344 481.280731 25946.978516 482.294739 13675.845703 498.29068 10141.741211 END IONS BEGIN IONS TITLE=CCMSLIB00013579685 PEPMASS=498.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9934; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005465583, 2-((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579685 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579685 SCANS=664 52.966167 957.924438 55.054878 1032.84668 55.747093 908.028381 67.054726 1590.438843 81.070114 4993.532227 81.228539 1001.738159 85.064857 1285.828247 90.976578 2032.548706 93.070084 1530.023926 95.085594 5463.398438 105.070023 1638.140259 107.085419 5393.867188 108.011024 1088.942627 109.064659 1303.387451 109.101173 2269.520264 115.209602 1038.10498 119.085785 2444.330078 121.101471 2451.924805 123.116821 1423.500122 126.021973 35415.066406 131.085464 1348.339233 133.101944 1661.198486 135.117081 1338.597534 145.10173 2173.760254 147.116608 2109.348633 157.101639 1379.542969 159.116959 6566.634766 159.244812 1271.366577 161.132828 2666.159424 163.111862 1478.65625 169.101334 1201.91626 173.13295 1517.940063 185.131912 5480.338867 189.16391 1405.334717 199.147949 6152.168945 201.163971 2283.988281 208.064102 10027.371094 209.132919 13755.44043 211.06337 1689.904297 211.148315 4209.725098 213.163696 6421.709473 215.178986 1963.027222 227.142944 10518.263672 227.179962 2012.757202 229.07486 15881.104492 230.078079 1575.254761 247.085831 5424.188965 251.092804 1413.876953 269.106567 7238.92627 295.161255 1250.312256 295.204773 2242.350586 315.162598 8583.737305 316.165161 1421.813843 319.243347 13134.78125 320.245056 2103.587402 331.080902 2671.065918 333.173828 23271.335938 334.178253 8121.671875 335.187317 2083.22168 337.252197 23175.662109 338.255402 8063.76123 351.184692 23997.140625 352.189087 6222.882812 353.201141 1385.388672 363.115143 1310.474976 369.194702 6222.687988 415.143555 1818.182495 431.277771 1647.009521 433.157196 13996.125977 434.159851 2708.329346 447.348572 1874.376343 453.259338 6820.100586 462.268311 30941.414062 463.270599 9576.390625 464.283112 1472.513184 499.340912 4403.633301 END IONS BEGIN IONS TITLE=CCMSLIB00013579686 PEPMASS=495.379 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 86.0849; sirius atomic difference: 4C, 10H, 2N; buddy atomic difference: 4C, 10H, 2N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579686 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579686 SCANS=665 51.362831 927.609375 57.033924 1176.65271 58.065571 7084.425781 60.044823 2205.791748 67.054604 6394.153809 68.049881 1302.631836 69.070427 1696.38269 70.06543 103933.5 71.068802 1983.269653 72.080894 5265.966309 73.243774 1182.471191 81.070084 9507.771484 83.086014 1569.290405 84.080902 7925.320312 86.060249 1293.207275 86.096558 14783.829102 87.091728 9902.93457 88.039261 1526.50708 88.075745 41719.859375 93.069916 4842.459473 95.08535 9140.536133 100.075577 1798.647583 100.436661 1100.11377 104.106941 6402.071777 105.069893 1223.105591 105.102364 14188.103516 105.757851 1190.31665 106.049904 7482.312988 107.085548 6209.755371 109.064278 1476.241089 109.101105 6651.405762 112.076225 1393.255737 116.070557 2538.187744 118.086159 2125.824951 119.08551 2350.146729 120.080795 5110.943359 121.065292 1091.503662 121.101212 4498.214844 121.892433 1101.900269 123.04422 1199.512573 123.079926 1979.206909 123.116402 2806.026123 124.999611 1516.887695 126.091721 1863.349365 129.460358 1182.034546 131.084717 1926.379272 133.101654 1565.29126 135.116318 1501.484863 137.131989 1437.059082 140.068268 1472.848267 140.106735 6282.634766 141.102081 7176.127441 143.118088 2912.339111 145.100861 2344.168701 147.116867 6173.644043 157.101578 1394.799438 159.116577 6770.609375 161.133041 4689.161133 173.132034 2369.075439 177.126587 1203.631348 184.073242 11636.363281 185.131516 1469.233276 187.146225 2810.166504 197.131241 1374.583374 199.147598 2652.651611 201.163132 1636.510864 209.132477 6071.259766 211.147217 2504.342285 213.163376 6084.572266 215.179855 1720.288696 223.148987 1524.787842 227.142319 2219.980225 227.179321 2478.442139 228.105057 8634.993164 229.156647 1707.748047 261.220795 1960.49292 279.203735 1924.843994 279.230927 14911.173828 280.23584 1990.639404 293.226013 1831.160767 295.239594 1583.564087 297.241272 6239.401367 319.240479 11308.274414 320.246735 1900.291626 337.252869 15449.396484 338.255157 1920.586426 339.694061 1388.976074 377.285889 1577.875244 394.309998 13513.345703 395.313995 1694.470215 414.336151 1815.013428 423.336578 19912.904297 424.338654 5960.441406 441.347321 41661.558594 442.35321 12936.741211 459.358795 27856.392578 460.361115 12195.407227 470.352112 1372.865601 477.369354 24295.21875 477.822571 1415.715576 478.373993 8732.803711 495.379181 222238.40625 496.275696 1902.778076 496.382599 70284.601562 END IONS BEGIN IONS TITLE=CCMSLIB00013579687 PEPMASS=495.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 86.0478; sirius atomic difference: 3C, 6H, 2N, 1O; buddy atomic difference: 3C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579687 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579687 SCANS=666 51.816647 1044.122803 54.713974 1034.42749 56.283566 1177.405273 59.060814 15691.287109 62.392773 1104.162842 69.070351 1790.316528 69.474762 1153.072632 70.065422 18011.806641 70.792618 1377.169312 74.643921 1239.246704 81.069862 5720.753906 82.065369 1805.80603 83.049179 1906.200195 84.080826 32992.382812 85.064949 2609.366211 86.096527 5299.245117 88.039322 50837.859375 89.059845 8262.817383 91.054268 1665.233643 93.069824 5933.091309 95.085587 8068.126465 95.163071 1299.675659 100.076004 1762.603638 105.06575 128565.875 106.069351 2735.894775 107.085587 6143.217285 109.101143 2136.664795 119.085464 5344.841309 121.100761 2410.931152 123.080765 2368.120117 123.116623 1689.475098 124.07592 6694.260742 127.086525 1727.784302 130.065186 2929.276611 131.071609 1199.881714 131.085541 2530.684082 133.085999 2659.877197 133.101166 6019.478027 135.116974 7363.735352 141.102463 1495.573486 142.049728 15883.267578 143.085159 2244.311279 144.065857 6395.23877 144.081116 9323.936523 145.101196 8441.674805 147.116745 8327.763672 149.132324 1935.546021 157.101807 7122.57373 159.07666 2188.018799 159.116867 12290.088867 161.096176 2086.439697 161.133118 3089.601318 166.086304 3274.365479 169.101273 2162.258301 170.082825 5941.943359 171.091904 3320.910156 171.116699 3105.839844 173.133118 2094.354248 175.111771 3072.657715 180.102005 17295.470703 183.117065 1679.507935 185.092438 5918.19043 185.132507 6337.639648 187.107971 30218.65625 187.147919 2863.701416 188.111862 2155.316162 197.132507 2319.94165 198.127655 26508.902344 199.087814 2093.518555 199.13089 3331.44165 199.148453 11081.609375 201.125687 1684.506226 201.164047 1902.925171 202.083588 18278.990234 208.110825 1618.858521 209.132507 28038.595703 210.129333 2701.158203 211.148514 7052.678223 212.142685 10002.624023 213.125717 2016.932251 213.163177 21064.798828 221.692612 1372.406616 223.148483 2761.291748 225.164078 8915.472656 227.143127 20423.894531 227.179779 9412.453125 229.158737 8344.620117 237.164825 2330.226562 239.154602 8657.661133 239.17868 5373.894043 241.157639 5765.359375 241.195618 7383.703613 243.174347 3053.091064 251.180786 1786.924927 255.172867 3106.657715 263.180023 2523.904785 293.226044 5608.032227 295.206848 5062.474121 295.241669 10310.24707 301.154846 1849.469238 303.168976 3452.617432 309.257843 2863.834229 319.241791 50698.449219 320.245941 8008.806152 325.151428 11120.979492 334.997223 1590.189819 335.236298 2411.452881 336.207123 8276.749023 337.252167 69323.125 338.254761 10856.21582 378.279907 6314.805664 395.307831 6507.768555 398.244873 5572.928223 423.3013 14909.366211 424.28476 50961.761719 425.288086 8605.6875 441.311066 136341.578125 442.315125 23161.572266 459.32196 73149.742188 460.324799 12177.850586 477.266235 2132.23291 477.332794 43872.507812 478.335327 7094.158691 495.344727 104461.382812 496.350647 17206.681641 517.717041 1598.884033 END IONS BEGIN IONS TITLE=CCMSLIB00013579688 PEPMASS=498.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579688 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579688 SCANS=667 55.346439 1382.902832 57.286724 1271.206299 70.975883 1218.734375 81.070152 5346.577637 93.070068 2672.755615 95.085587 7643.657227 103.730331 1193.041382 105.069939 3125.50708 107.085732 6756.941406 108.011391 2265.510986 109.101173 5699.395996 117.070328 1417.947388 119.086075 1565.500366 121.101273 6922.907715 123.116791 2432.897949 126.021942 51971.421875 133.101776 3009.648438 135.116653 2633.800537 143.08551 1788.119019 145.101349 2699.790527 147.11676 3027.281738 149.096527 1856.318237 150.495041 1288.914795 157.101929 2438.817871 159.116989 5406.914062 161.132401 1954.326416 171.117096 2154.088379 173.133636 1669.574463 185.097198 1402.939453 185.133698 2528.41626 197.133743 1750.335938 199.148407 6599.213379 201.163651 1612.577271 208.064224 7243.379883 209.132523 11348.414062 213.163727 8223.236328 215.180222 1979.948608 218.236511 1307.917114 223.148331 1947.77063 225.16452 1465.183716 227.143402 11414.56543 227.180161 2644.636963 241.195526 1986.930542 319.242584 10910.024414 337.251892 27142.917969 338.257446 2395.328369 404.764435 1819.415161 457.33078 2353.947266 462.268555 28611.242188 497.315338 1802.593384 497.372711 2343.179688 498.315765 2071.967041 499.338593 20887.617188 508.06366 1620.678223 END IONS BEGIN IONS TITLE=CCMSLIB00013579689 PEPMASS=483.25 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579689 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579689 SCANS=668 51.864048 1016.628052 54.695152 903.890259 55.05476 2562.43335 57.034054 1263.949097 59.04958 5354.980957 59.060917 1905.856201 59.319473 846.280457 67.054588 5772.923828 67.784836 1082.651367 69.033913 1041.210205 69.070358 1758.143921 71.0494 7203.853516 74.096725 2461.987305 76.039513 7964.393066 79.05426 1326.4646 80.023415 1212.863037 81.033569 1618.362305 81.070038 11879.681641 83.049156 5230.441895 83.085373 1542.264404 84.966591 1074.222046 85.064857 7548.914062 86.281677 1002.531616 89.059677 6694.729004 91.054123 2353.050537 93.069954 7269.669434 95.049141 5584.70752 95.085609 10387.157227 97.064728 4914.349121 97.100967 2397.598145 99.04425 14570.685547 99.080574 1660.969971 101.059746 1982.454712 105.069962 6927.657715 107.048965 1040.872559 107.085487 13769.408203 109.064713 7338.289062 109.101082 7655.14209 111.080315 5378.937012 113.059418 2038.509888 113.087883 1082.232544 119.085342 8032.960938 121.064705 4730.773438 121.10099 7727.226074 123.041649 24017.476562 123.080246 7477.407715 123.116653 2865.526123 125.059654 6220.751953 125.096176 10834.298828 126.021988 33689.199219 126.708542 1234.891113 127.075684 9428.817383 127.112251 2006.633179 131.085251 2293.618652 133.08577 2121.222168 133.101089 7915.782227 135.080292 5259.407715 135.116608 7346.804688 137.059006 1795.0177 137.095856 4691.453125 139.075089 2786.619873 140.067902 1795.443481 141.09198 1224.8302 141.127274 5070.255859 141.847214 1141.102783 143.106949 1513.496826 145.101135 8476.06543 147.080338 1503.87146 147.116791 7326.142578 149.095871 6451.689453 149.132217 6131.22168 151.075821 1991.758789 151.111664 5672.160645 153.090729 4255.129883 157.101379 4840.914551 158.080978 5849.862305 159.117355 8504.076172 161.096558 2447.411865 161.132553 5834.310059 162.135681 1607.299805 163.07515 1968.058472 163.112061 5156.941406 164.772308 1262.492432 165.091003 9292.390625 165.127213 4921.930664 167.068298 2897.724854 167.106049 2259.060547 171.116409 2296.140625 173.096924 1738.718994 173.132355 4994.881348 175.111588 6366.176758 175.148087 2271.115479 177.12738 5151.096191 179.107635 2010.446777 181.086533 1492.0177 183.101944 10828.499023 183.116379 1746.33313 185.132065 4359.341797 187.110428 1707.567627 187.148239 2517.328125 189.127014 2164.65625 191.10614 2667.393799 191.142593 1515.607788 193.123047 1649.338013 195.100952 1795.920166 197.13266 1183.287109 199.147659 2031.934204 201.127121 1746.441772 201.163834 5553.240723 203.107452 2339.900879 205.123001 2880.343018 208.064133 4646.253418 209.116119 2183.493652 209.133224 6107.671875 211.149094 1780.946533 213.163559 5453.878418 214.167862 1284.637573 215.179993 1584.392456 221.11673 1809.745117 227.144058 4709.611816 229.15892 1669.335327 239.125763 2034.704102 241.195297 1567.529053 247.131683 1314.987183 249.149384 1361.02356 267.119751 12413.047852 276.128571 1294.387085 277.143219 1996.998779 309.131104 1471.094727 319.241577 6193.280762 320.245575 2021.797363 321.25705 1698.473022 328.875397 1210.135498 337.252563 14916.819336 338.255768 4543.172852 339.269073 4557.15625 341.284058 2823.989014 412.285339 33036.003906 413.234344 2268.432129 413.288544 7539.777344 429.218201 1274.53125 430.295013 15286.262695 431.243225 2347.687988 431.300201 6291.522461 447.34964 2304.650635 448.301758 4607.304688 449.254486 2387.179932 464.282257 5404.772461 465.290009 2420.111328 466.30072 8904.469727 483.256073 63810.703125 484.258301 18451.324219 END IONS BEGIN IONS TITLE=CCMSLIB00013579690 PEPMASS=482.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.0551; sirius atomic difference: 3C, 7H, 1N, 1O; buddy atomic difference: 3C, 7H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579690 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579690 SCANS=669 75.027084 338003.03125 79.055061 22319.287109 81.033737 4250.556641 81.070633 42095.0625 82.177162 3258.897461 83.086243 15956.419922 84.081512 6637.420898 85.065468 10719.55957 86.097054 8510.669922 91.054886 14097.288086 92.048119 6212.898438 92.053535 79653.1875 93.070518 35487.6875 95.049568 5407.427246 95.086128 81854.203125 97.065285 9517.307617 97.101768 10192.75293 99.081062 7489.753906 101.060104 4610.26416 104.107254 3463.534912 105.070374 28240.289062 107.086174 38100.042969 109.065224 5172.285645 109.101738 31816.164062 110.071609 7867.680664 111.080887 6072.70752 113.095978 5972.918457 115.039513 7920.138184 115.075974 4060.877197 116.865379 3186.681885 117.070419 7322.794922 119.086021 32147.011719 121.065346 11349.780273 121.101555 41862.828125 121.69149 3108.232422 123.08107 19094.771484 123.117294 9694.899414 125.060234 3679.642578 125.096863 16488.597656 129.05545 4155.881836 131.086029 23318.505859 133.065247 4135.354492 133.101501 39729.382812 135.081024 6566.625488 135.117157 25894.148438 137.060501 6690.745605 137.09613 9251.072266 139.075348 8030.596191 139.111755 6202.351562 141.091278 16304.367188 141.126694 3693.91333 143.070358 4711.695312 143.085876 61594.460938 143.10675 5408.243652 145.10141 102361.382812 147.117096 34334.652344 149.096786 6854.922363 149.132217 16663.248047 151.112366 11052.246094 153.091431 7026.124512 155.085495 17938.578125 155.10704 5024.885254 157.087982 6467.49707 157.101242 42230.792969 159.103973 7138.206055 159.117035 60561.664062 161.096375 11339.866211 161.132843 40927.15625 163.111862 18808.552734 163.148453 8408.873047 165.12706 5397.805664 167.086243 4390.330566 168.065811 3687.546631 169.076874 8879.975586 169.101456 90696.585938 171.117203 48089.570312 172.079437 11446.913086 173.096695 3548.243408 173.132401 33568.113281 174.09462 21612.410156 175.11261 11836.729492 175.148819 16147.915039 177.128006 12201.070312 179.107071 5194.974609 179.143372 4630.743652 181.101898 12197.869141 181.122192 7322.253906 183.117218 43240.3125 184.074249 4126.393066 185.132828 28200.492188 187.112061 8587.240234 187.148514 21540.580078 189.127701 10442.027344 189.163773 6753.403809 191.14325 7002.96875 195.100754 5468.697266 195.117081 39961.023438 197.132935 71055.484375 199.14856 29107.384766 201.126801 7322.905762 201.164459 10860.347656 203.143875 9456.330078 203.181183 3825.088379 207.118027 7275.415527 207.13858 3894.672607 209.133438 36587.300781 211.148788 41882.527344 213.127792 5364.705566 213.164597 42871.175781 215.143433 12565.404297 215.179672 4387.358398 217.159012 9791.008789 221.133575 8323.05957 223.14859 54647.847656 225.164124 71940.4375 227.142838 12261.648438 227.179581 39458.898438 229.159973 16983.894531 231.174744 14025.080078 233.153473 9015.771484 235.148438 6088.994141 237.164703 14844.194336 239.180099 35245.910156 241.159256 13975.210938 241.196304 16316.164062 243.174561 7092.082031 249.164703 58508.191406 251.180389 91907.609375 252.18454 7554.015137 253.195602 43644.410156 254.157013 7475.251953 255.17366 16592.242188 255.21228 9020.681641 257.19046 11756.926758 263.179657 23140.417969 265.15741 5003.07959 265.195221 14534.475586 267.17453 14509.394531 268.17395 9193.572266 269.190643 96931.015625 270.197754 5530.831055 271.205078 17007.753906 273.222626 4944.768066 275.179138 15197.898438 277.194519 9408.919922 279.210541 36792.378906 281.190552 11604.706055 281.224518 5531.286621 283.170471 6928.797852 283.20639 7964.370605 285.185486 114563.960938 287.20163 44288.863281 289.191772 5683.067871 291.210205 3955.809082 293.189789 12093.061523 293.222351 8762.211914 295.206451 5227.503418 295.241425 5672.743652 297.189697 5664.47998 297.219757 21368.832031 299.20047 6719.933594 303.195099 6916.977539 307.242645 9162.966797 309.25769 7696.155762 311.200958 236577.046875 313.21817 6574.019531 319.242432 41188.886719 325.217926 24051.646484 325.251526 5996.596191 329.211365 53989.179688 336.192444 10474.366211 337.215576 31650.869141 337.253174 70867.992188 339.231171 4942.357422 343.226685 11675.680664 347.273499 9327.016602 349.289062 12738.670898 351.231964 13509.512695 355.227142 18611.34375 355.26355 14853.816406 357.258423 16555.228516 363.268738 19784.884766 365.28479 25528.742188 367.302002 5639.09668 369.241638 9433.848633 375.268646 60294.125 380.295929 11397.47168 381.278381 16456.283203 385.271667 5556.925293 391.937256 3897.643066 393.279175 575136.5625 398.306335 20096.558594 411.289703 756863.5 416.302887 11973.869141 428.29892 90354.828125 429.300446 394207.34375 434.327881 16666.021484 446.309875 121609.328125 447.310944 182474.078125 464.320526 19815.238281 465.319244 11945.374023 482.27002 48203.523438 482.356262 100183.140625 END IONS BEGIN IONS TITLE=CCMSLIB00013579691 PEPMASS=482.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 89.0305; sirius atomic difference: 3C, 7H, 1N, 1S; buddy atomic difference: 3C, 7H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579691 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579691 SCANS=670 51.401409 1192.97998 55.018726 1783.704346 55.054718 10688.867188 56.057907 1428.80127 56.379959 1321.217285 57.033775 1537.338989 57.070251 2475.139893 59.049488 2599.11792 60.044628 1291.530396 64.670952 1424.06958 67.054337 19591.101562 69.070107 14610.709961 69.073227 1375.098389 70.065117 1798.401001 71.049454 2300.594238 71.850288 1689.319214 75.026459 852814.0625 76.025826 6674.189453 76.029778 28724.740234 77.022232 33209.355469 79.054298 18600.609375 81.069946 76728.789062 82.073204 7103.021973 83.049179 3309.114502 83.085503 27183.027344 85.064819 37722.679688 86.096153 1872.592285 89.728859 1540.047607 90.037292 8159.494141 90.976616 2071.389404 91.054184 16514.876953 91.724426 1627.826904 92.052757 247540.90625 93.056458 7988.168945 93.069786 51785.148438 94.048607 10030.895508 94.073059 2351.60376 95.085442 82959.507812 96.088814 6908.135254 97.064774 3884.421387 97.100983 12044.137695 98.059822 19534.361328 99.080353 3193.78125 100.075645 1908.802002 104.106544 2796.915771 104.410408 1573.325562 105.069832 55520.03125 105.076805 1844.461914 106.073456 1796.781738 107.08551 103156.382812 108.011497 10984.195312 108.088676 12484.354492 109.064758 6200.835449 109.101181 61366.160156 110.104507 2690.956299 111.08036 6739.753906 111.292557 1570.647827 117.069931 12650.296875 119.085602 64913.789062 120.089256 8322.448242 121.064323 6933.996582 121.101189 82205.257812 122.104691 11018.429688 123.08049 15518.357422 123.116852 28445.542969 124.120277 3098.349854 125.096405 21045.8125 126.022011 425473.28125 126.091072 7562.109863 127.025505 7670.42041 128.018143 17869.851562 129.069656 5918.775879 130.068497 3867.263428 131.085632 35221.617188 132.088821 6314.143555 133.101379 84038.265625 134.104813 8558.600586 135.080414 9313.648438 135.116943 107612.09375 136.120667 12743.50293 137.096725 12238.926758 137.132767 3970.244873 139.112122 3903.483154 143.085846 20536.789062 145.101166 56212.964844 146.063599 7382.57666 146.104416 8206.210938 147.116882 111856.234375 148.120422 17275.087891 149.096497 15138.226562 149.132462 109746.460938 150.135468 14165.333008 151.075531 3147.105469 151.111435 13487.167969 152.106583 2362.840576 155.085312 8262.945312 157.101181 37497.992188 158.104599 2670.34375 159.116745 84121.164062 160.07843 1954.178833 160.119888 13261.495117 161.095917 9261.925781 161.132385 136475.203125 162.136002 23642.113281 163.111557 38011.976562 163.133972 2658.849121 163.147964 38866.011719 164.115219 3314.756104 164.15152 6115.150879 165.090942 2356.477783 165.12735 2953.233154 166.12294 8166.297363 169.101044 15998.381836 169.395508 1773.769165 171.116684 33296.542969 172.079498 8768.880859 172.120041 2229.797119 173.096619 1712.16272 173.132599 46233.28125 174.094772 115490.453125 174.136246 6980.596191 175.0979 8101.199707 175.111969 26473.609375 175.148087 111777.679688 176.090515 7893.086914 176.115112 3054.683838 176.151215 20438.275391 177.127563 51531.9375 177.163818 8257.155273 178.131561 3798.210693 179.070938 2204.10376 180.137711 2578.424316 181.101196 5964.915527 183.117325 22842.9375 184.073563 1765.552979 185.096939 3171.885254 185.132584 58186.242188 186.136276 6712.999023 187.112 15416.420898 187.148224 45815.097656 188.11116 11069.424805 188.151764 6686.62207 189.127563 30772.060547 189.163834 55256.847656 190.131073 3792.971436 190.167709 7964.380371 191.143417 19841.251953 192.147614 2723.63623 193.122803 2150.173828 194.049011 1690.778809 195.11702 3481.724121 197.132614 21887.71875 198.13736 2930.928467 199.148407 69545.695312 200.11087 11026.407227 200.152344 13954.818359 201.128342 3582.687256 201.163986 161632.390625 202.126877 2644.31665 202.167267 25050.076172 203.14325 24003.714844 203.179321 20877.779297 205.158768 3996.029785 206.049576 2551.543457 207.11908 2162.219971 208.063812 129541.195312 209.067169 10346.869141 209.132492 99483.914062 210.059006 7325.488281 210.136002 21466.205078 211.148224 60305.511719 212.151627 10181.737305 213.128754 6860.188477 213.163773 115987.101562 214.126328 20863.269531 214.167206 22013.710938 215.143234 9711.983398 215.179337 108647.664062 216.143036 3626.213867 216.181992 19606.460938 217.159424 13105.948242 217.194702 8330.091797 221.909775 2591.549561 222.078659 6520.009766 223.148071 23493.873047 224.151474 3709.29126 225.163803 38887.894531 226.126266 7649.290527 226.166351 9375.118164 227.14325 76486.6875 227.178772 76375.765625 228.144699 22531.224609 228.181519 12524.982422 229.159348 40555.738281 229.194794 21428.628906 230.161423 7160.489258 230.198608 2351.209229 231.174408 21877.1875 232.177322 2053.398193 234.07869 6249.96582 235.147888 2824.899414 236.09523 9195.845703 237.164062 18332.007812 239.179031 30931.634766 240.14212 6737.754883 240.182739 3421.563965 241.159653 14762.671875 241.194717 47067.988281 242.159851 6069.300293 242.198349 9620.125 243.174194 26693.820312 243.209763 22795.507812 244.176514 3672.230469 244.213486 3773.421143 245.190002 14444.442383 246.193573 2231.412842 248.094269 6757.043945 249.162674 6097.737793 250.114136 2191.7854 251.180038 11787.325195 253.194916 11490.099609 254.159088 2878.413818 254.20018 2798.051758 255.174942 13581.50293 255.209412 3790.977783 257.189331 19385.287109 258.193176 3392.370117 260.093536 2748.827148 262.109985 14188.282227 263.178711 11762.118164 264.183228 2498.099121 265.194763 7856.263184 268.172699 3083.201172 270.186401 2455.758301 274.110321 10099.475586 275.111481 1840.603149 276.126007 11570.5 277.130127 1930.353516 277.194 3823.230469 278.195923 1815.959595 279.210449 8670.431641 280.172241 2155.12915 281.189545 8075.169434 281.22876 1985.286377 282.189453 2772.027832 283.206757 2771.178955 283.241638 1886.088501 288.12561 29496.669922 289.129578 2552.113281 293.225281 22333.904297 294.18808 7560.009277 294.228363 2396.900635 295.204224 11975.446289 295.240753 30052.679688 296.208038 1973.782593 296.244019 6618.916016 297.221619 2429.152588 297.256622 11126.211914 300.124817 14866.698242 302.141937 24488.384766 303.144226 4105.078613 308.203735 2152.628418 309.221802 3359.184326 309.253784 12917.116211 311.272247 2638.794678 314.140991 20294.6875 315.143982 2989.642578 316.157684 15091.8125 317.1604 2186.488281 318.187622 6279.660645 319.241333 133496.296875 320.204163 6400.443848 320.243317 38037.910156 321.211578 2321.984619 321.2565 58649.332031 322.220734 2437.087646 322.259064 23187.423828 326.248138 2238.896729 328.156738 15944.193359 330.171783 6136.777344 332.203125 6347.004883 334.218842 6627.694824 335.22641 2607.51001 337.25177 235225.90625 338.254974 79340.789062 339.267517 127611.125 340.270935 35038.480469 341.276581 3029.233643 342.173615 9764.066406 354.173035 12165.75 355.178131 2701.598389 355.265564 6457.127441 356.187134 9694.166016 357.278748 2684.920654 368.18811 7508.661133 369.193359 2874.093506 370.205078 2154.796387 380.294495 28046.976562 381.29715 6918.689941 382.202759 18808.033203 383.207733 6486.822266 410.288605 2291.606201 411.287018 3330.740234 412.291595 1988.116577 428.298126 537191.3125 429.301514 198357.21875 430.300201 46124.199219 446.308685 109701.835938 447.305481 41020.667969 448.307465 10098.75293 464.281738 329318.1875 465.284424 125891.890625 466.283875 36328.890625 482.332092 14106.849609 483.332214 2447.286621 END IONS BEGIN IONS TITLE=CCMSLIB00013579692 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.036; sirius atomic difference: 3C, 7H, 1N, -1O, 1S; buddy atomic difference: 3C, 7H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579692 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579692 SCANS=671 54.801613 1143.063354 64.91655 1161.158081 67.054535 2382.853027 73.810349 1265.247925 75.026581 41323.65625 81.070061 6343.262695 85.064835 1890.863647 85.571495 1081.680664 92.052971 13489.299805 93.069923 2374.240967 95.085594 7162.903809 105.069962 2486.919678 107.085449 5399.395996 108.010803 1525.831421 109.101303 3150.522705 110.225143 1251.310791 119.085693 3150.476318 121.101204 3049.838379 126.022079 65329.667969 127.02581 2649.526123 128.017639 9279.835938 131.085968 1676.168213 133.101562 5097.386719 135.117203 3087.322266 137.096268 1837.737305 138.849609 1456.476929 145.101242 6146.798828 146.104355 1533.734009 147.116882 6522.114258 149.132782 2951.081055 151.075699 10143.867188 157.101624 1428.688843 159.11673 12533.730469 160.12056 2012.58728 161.132706 10542.49707 161.642792 1383.906006 173.133881 2371.213867 174.094513 8489.329102 175.148392 1905.204834 177.091873 1318.674438 185.132812 2232.572266 187.14827 1435.442749 188.880692 1437.482422 189.128784 1532.114746 189.163193 1340.158569 191.106796 7565.274414 197.13414 2128.677979 199.148514 6516.285645 201.163208 2463.01001 205.121872 1767.400757 208.064514 5113.452637 209.132996 8173.124023 210.135895 3005.72876 211.14769 2413.447754 212.149597 1515.445679 213.16449 9681.623047 215.179962 1447.0979 223.147827 1975.245483 225.164246 6012.508301 227.143692 7949.561523 227.180191 7543.331055 228.146133 3100.894287 229.158798 1708.938232 241.195984 1778.045654 295.239746 1751.38916 319.241669 14439.69043 320.243347 10952.334961 321.256195 3177.548584 326.255463 1594.607666 337.252106 21031.601562 338.255554 16231.353516 339.264282 7547.137207 356.267639 2544.726807 404.375793 1546.69812 428.2995 28089.818359 429.301331 2172.057617 446.31076 2360.220703 454.479004 1398.800293 463.269287 14176.646484 464.278534 18326.753906 465.282776 2043.67041 478.116302 1455.464355 481.282562 3186.786621 482.281647 5000.260742 END IONS BEGIN IONS TITLE=CCMSLIB00013579693 PEPMASS=482.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.0345; sirius atomic difference: 3C, 7H, 1N, -1O, 1S; buddy atomic difference: 3C, 7H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579693 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579693 SCANS=672 64.790276 1085.785767 75.026711 23318.300781 92.05291 5492.028809 96.977211 1321.449219 199.147949 1464.498779 209.133698 2072.968262 213.163666 2564.583008 227.143173 1877.849976 227.18071 1632.773315 319.241791 4619.785645 337.25293 9251.798828 344.028381 1222.684937 397.579651 1352.104736 428.298096 14313.700195 END IONS BEGIN IONS TITLE=CCMSLIB00013579694 PEPMASS=482.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579694 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579694 SCANS=673 74.971924 1117.267578 75.026581 78220.523438 75.030869 2706.920166 81.070229 2510.245605 92.052956 24793.921875 93.070038 1472.953613 95.085739 2019.368896 95.109352 1213.317261 95.755798 1238.057007 104.107079 1265.057251 105.070168 1919.160034 107.085716 3041.698486 108.812965 1280.078003 109.101532 2146.657959 119.08567 6151.415039 121.101746 4664.95459 123.080452 2044.145264 123.117722 1400.144043 133.101242 8713.225586 135.117142 5131.849609 143.085342 1480.867065 145.101654 5193.689941 147.117065 8947.266602 152.1073 1365.308472 157.101105 4780.634277 159.117188 8351.458008 160.120193 2066.08252 161.132767 6149.8125 171.116684 1841.322632 173.13298 1958.006348 174.094986 8581.188477 175.112366 1503.311035 177.128983 1335.77771 185.132095 2791.746826 187.111053 1668.418457 197.133255 5382.203613 199.148117 5488.220215 209.133087 6357.828125 211.147614 3076.573242 213.163727 3089.04248 223.147034 1927.647827 225.164444 3222.041748 227.144257 2150.495361 227.180099 2607.327881 229.158829 2243.611328 231.174835 2299.798828 243.174316 3236.003906 245.190491 5591.544922 251.180237 1696.275391 257.530579 1408.494629 319.241547 7648.788574 332.204773 1901.003174 333.372375 1356.131836 337.252411 9203.601562 355.263458 8272.163086 393.280975 3203.822021 403.137299 1359.497681 411.289154 2173.122803 428.297607 22846.152344 429.302338 2684.070068 441.259369 2424.697998 446.308319 29524.824219 447.312561 1684.949097 464.315247 1671.049927 483.272827 21115.283203 483.310394 6310.544434 END IONS BEGIN IONS TITLE=CCMSLIB00013579695 PEPMASS=482.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.0353; sirius atomic difference: 3C, 7H, 1N, -1O, 1S; buddy atomic difference: 3C, 7H, 1N, -1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579695 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579695 SCANS=674 53.039356 6220.712402 53.480148 3524.55249 55.018528 4685.149414 55.054989 30280.945312 56.05022 7178.084473 57.034092 4851.093262 57.070499 28491.447266 59.049755 17130.949219 59.494217 3746.631836 60.045029 4471.22998 60.081455 19117.730469 62.060658 21989.195312 65.039413 3581.39502 67.054779 51302.890625 67.359116 3662.001709 69.070435 27355.974609 69.797264 33437.417969 70.065651 73977.304688 71.073288 5640.749023 71.086197 26843.730469 72.081322 25937.664062 74.060501 5426.77832 75.026802 854514.4375 76.026299 6731.205078 76.030174 35279.625 76.039795 5274.120117 77.022736 34120.398438 79.054604 48531.46875 81.033966 6134.132324 81.070312 69313.789062 81.682114 3824.414795 82.073738 7010.941406 83.049599 13572.517578 83.085938 19125.693359 84.044838 22233.460938 84.081306 58188.765625 85.065071 29484.029297 85.093811 3882.398926 86.096786 89220.421875 88.039818 6300.913574 90.037659 4888.651855 91.054558 65337.214844 92.053246 107838.15625 93.057198 5105.144531 93.070206 65593.4375 94.06562 4548.885742 94.073181 4389.065918 95.049377 8584.939453 95.085831 64448.851562 95.091362 4708.863281 96.088982 6581.010254 97.065407 5196.633301 97.10157 8090.352051 98.060455 21412.050781 98.984634 14077.776367 99.080666 5855.009766 102.055206 6869.428711 103.054588 15118.15918 104.049187 3628.477783 104.107193 132868.875 105.070152 86214.25 106.073364 4546.442383 106.997986 3873.882324 107.049515 9148.762695 107.085663 64689.433594 108.048286 7762.115234 108.080978 5193.469238 109.06469 7479.990723 109.101341 33119.554688 110.07148 22358.339844 111.080887 3973.856445 112.112274 5990.07959 115.086044 3699.492432 117.07 26133.703125 118.064362 3455.325928 118.072899 3647.236572 119.085526 49152.441406 120.080612 18127.677734 120.088791 4783.59375 121.064323 6715.853516 121.101265 35764.097656 123.080452 7375.915039 123.117134 3663.009766 124.992378 3673.353516 124.999832 32056.498047 126.022186 35037.410156 129.069809 17339.214844 129.102066 30395.396484 131.085342 43679.738281 132.080368 6817.23291 132.089325 4434.14209 133.101212 37611.828125 135.116714 24900.107422 137.096741 4280.910645 141.069824 6406.044922 143.085251 35389.921875 145.101227 50336.316406 146.105042 4949.672363 147.11705 30864.398438 149.133118 6717.591309 155.085495 22403.332031 157.100967 53131.957031 159.116684 59289.964844 161.095963 6830.086426 161.132248 22057.837891 162.112442 8853.438477 163.111649 5101.312012 163.147629 5084.932617 165.03093 4195.418945 169.100861 31109.835938 170.105728 6610.989258 171.116577 34712.558594 173.131912 18460.326172 174.094666 48755.402344 174.136246 4594.092285 175.015396 5219.296875 175.112137 7270.09375 175.147736 8916.985352 177.127716 6628.756348 179.083939 3945.001953 181.100769 6475.37207 182.109161 4523.653809 183.116669 22141.744141 184.073242 102124.601562 184.088943 4090.496094 184.119781 5872.274414 185.095596 6162.880371 185.132721 25531.3125 186.137238 4845.07373 187.110825 4232.76709 187.147736 15769.876953 189.127579 6866.672363 191.142746 6500.019531 193.101517 4784.74707 195.116135 18496.566406 196.112503 18924.369141 197.132217 17495.015625 198.136627 5659.058594 199.148148 35591.238281 201.163177 4920.439941 203.143021 4166.899414 207.116333 5087.339355 209.132294 44453.179688 210.126251 34626.1875 210.493103 3934.870605 211.14949 29452.070312 211.207275 4506.652344 212.153458 6299.683594 213.164017 30968.646484 215.178802 4184.63916 223.149521 12417.076172 224.150375 4532.933105 225.163803 18652.40625 227.142975 19212.345703 227.180038 18470.84375 228.145233 18855.230469 229.158752 13711.080078 234.147339 4866.502441 235.148148 5951.725586 236.142715 5289.546875 237.163361 6278.526855 239.179138 5426.87793 241.195343 6001.300781 242.117233 14410.467773 249.162766 4213.592285 253.19458 6460.491699 254.161362 7799.587402 255.173538 5090.390625 256.132202 40701.167969 257.135162 4572.946777 263.175568 5797.981934 267.871185 4085.093018 295.204498 6071.373047 295.239838 6596.339844 310.310242 5057.745117 315.049225 9062.90625 317.227844 4769.559082 318.228302 14214.861328 319.241119 43911.828125 320.24527 19147.933594 322.179291 4838.865234 331.082764 7564.979004 335.235382 23740.261719 336.238739 31005.585938 337.251404 95107.382812 338.253845 43174.785156 340.290558 7675.719727 341.304718 70233.96875 342.30661 15627.037109 353.247253 8585.375977 354.249054 8734.168945 355.260956 5899.946289 380.292603 4856.431152 421.267731 4795.522949 426.283478 8797.509766 427.284149 24404.138672 428.297058 313489.1875 429.30072 94743.578125 430.296906 14052.322266 434.325165 6045.871094 435.137451 3862.010986 436.283875 21194.714844 437.29068 4670.199219 444.289795 5928.193359 445.295441 37872.929688 446.306976 106492.984375 447.311127 25987.740234 462.301849 17917.025391 463.304077 41595.171875 464.313263 46179.332031 465.313446 6884.396973 466.298065 3869.891846 481.204163 9283.814453 481.313782 23293.240234 482.288635 272197.5 483.229797 6087.725586 483.293427 94247.59375 484.303619 34035.785156 502.870392 3863.951904 END IONS BEGIN IONS TITLE=CCMSLIB00013579696 PEPMASS=482.331 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 89.0305; sirius atomic difference: 3C, 7H, 1N, 1S; buddy atomic difference: 3C, 7H, 1N, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579696 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579696 SCANS=675 50.598721 629.055115 50.949783 643.384644 53.68943 631.188965 55.018311 870.394653 55.054714 3712.862061 55.341198 682.261169 56.871746 665.227539 57.034 709.285339 57.070381 878.520752 67.054565 6514.546875 69.070282 6127.321777 71.085976 1027.026245 75.026443 123563.210938 75.028908 1426.430786 76.025963 891.126526 76.030052 7927.381348 76.042633 917.817322 77.022186 23763.4375 79.054604 3226.154785 81.070129 15119.977539 83.085762 4868.868164 85.06498 8992.671875 91.054085 1840.730103 92.052818 34525.707031 92.055763 1596.086792 93.056252 1382.436401 93.06987 10142.716797 94.048843 5765.470215 94.073067 1084.244141 95.049484 941.032104 95.085609 10853.226562 97.064873 1464.935913 97.101166 1070.834351 98.060257 2076.374023 98.318665 866.92688 99.044388 1360.171265 99.080391 3616.997314 104.106888 5117.757324 105.070198 8529.083984 107.0495 1209.124878 107.085762 18026.630859 108.011955 829.93573 108.089188 1048.834473 108.626266 741.138977 109.064743 828.782471 109.101555 11187.21582 109.818405 899.539551 111.080688 3249.837158 117.069756 1292.15332 117.607452 793.051331 119.085762 12072.019531 121.101593 15598.414062 122.104607 1386.630981 123.080635 5852.431152 123.117424 4460.731934 125.096375 4841.762695 126.022499 56158.710938 126.027206 1689.398682 127.026161 886.501404 128.018463 5805.863281 131.085709 6301.207031 133.101486 15351.592773 134.104889 1259.500732 135.080917 1511.711792 135.117188 13327.838867 136.121216 1135.111938 137.059998 3258.423584 137.096527 2082.803467 137.133072 1329.748901 139.07576 1371.672607 141.091019 959.386047 143.086166 4526.515625 144.950882 885.590759 145.101456 8827.611328 146.104843 1434.579834 147.080429 1070.48938 147.11676 16096.711914 148.120514 867.715027 148.342194 835.333069 149.096451 4748.704102 149.132599 13412.104492 150.136215 1278.93689 151.075882 1939.391968 151.112 4887.582031 151.2901 831.585754 155.086136 1035.900391 157.101166 6675.519043 159.117249 17339.228516 160.120422 1545.592773 161.096344 3652.02417 161.132202 17093.884766 162.136032 1265.258057 163.111633 7318.672852 163.148331 6849.437988 165.09082 1221.269165 165.128052 1555.509277 167.107025 923.21759 169.101974 1820.559204 171.11705 7302.075684 173.132599 9497.347656 174.094879 8430.336914 175.098282 838.430237 175.112564 4965.702148 175.148834 10637.547852 176.115829 1206.096313 176.152405 1137.277832 177.127731 8809.157227 183.117264 3704.357422 184.074081 3482.864502 185.132782 8215.421875 185.423386 840.251587 187.112488 1231.92688 187.149353 6608.267578 189.127853 3965.671875 189.164749 8818.087891 191.143372 4073.040771 193.123993 1012.709167 193.636688 866.78949 193.851562 1026.543091 195.103043 998.270264 195.117264 925.914368 197.133682 2047.591309 199.112198 930.631836 199.148148 7399.345215 199.654297 919.707458 201.127426 934.284424 201.163971 17319.572266 202.167664 5063.831543 203.144333 1574.090698 203.180038 1855.480103 208.064285 13109.646484 209.132538 8799.736328 210.136169 1146.893188 211.133636 1044.758789 211.148239 9275.246094 213.127853 1113.703125 213.164871 10838.956055 215.142715 1547.209839 215.180008 14771.018555 216.183624 3630.328369 217.159225 1821.48938 221.153412 1061.203003 222.079697 1574.822632 223.14769 2977.842041 225.164154 5895.331055 227.143326 5320.357422 227.179047 4924.266602 228.145142 1709.483032 229.148621 1008.170288 229.158493 3675.456787 229.194702 2025.377075 231.173904 2002.324585 233.188995 1182.07959 234.120621 1083.96582 235.148438 1443.362915 239.178986 3666.370117 241.159515 1954.02356 241.195038 5422.333008 243.175568 3435.424316 243.211533 1425.202026 245.189651 1154.826904 248.095779 951.687805 251.180328 3867.838623 253.159195 1040.844727 253.195496 3546.908691 254.159332 1344.368286 255.209885 2013.377319 257.189697 3950.526855 258.231598 992.596619 259.131348 1014.301453 262.110413 1447.954102 263.843719 890.071655 265.194397 1958.836548 269.18988 1934.271973 270.185486 977.464233 271.205658 1322.896118 277.217834 1291.947388 279.211761 1732.153564 281.191498 1098.105469 288.126556 1736.377686 295.241974 1668.074829 297.222351 1005.976379 302.142975 1933.824707 311.201355 985.745605 314.143311 1020.331848 316.157166 1845.292969 316.191833 970.403809 317.210236 1132.803101 317.226318 3055.648926 318.230865 1756.026245 319.244446 6879.153809 321.257599 10597.646484 322.261475 1535.226929 334.202728 1269.688843 335.236542 6877.210938 336.240295 3124.424072 337.253601 14067.606445 338.255219 3814.415039 339.269165 11686.109375 340.270447 3261.306396 353.24588 1582.09021 357.090027 1814.564575 359.159943 1063.272095 365.283386 1900.157715 393.277557 4652.171875 411.288055 9386.196289 412.294128 1848.029419 413.304443 1155.84021 428.299103 20443.878906 429.300385 15247.404297 434.325134 1042.863159 440.227081 920.247986 446.312073 12861.193359 447.314911 6607.466797 447.343048 1007.878174 464.28125 28239.744141 464.310272 3415.930908 465.285889 8372.339844 482.281738 1185.078491 483.25766 1868.435547 483.292938 1234.953369 END IONS BEGIN IONS TITLE=CCMSLIB00013579697 PEPMASS=483.249 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 73.9467; sirius atomic difference: -2C, -6H, 4N, 3O; buddy atomic difference: 2C, -6H, 4N, -2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579697 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579697 SCANS=676 53.145363 988.870667 53.572166 930.025635 55.055122 6575.990723 56.755993 1113.207153 58.556919 994.986511 64.483192 1164.234375 65.788544 1121.09375 67.054901 2502.129883 69.067474 2026.93457 69.07016 9498.071289 69.536781 1077.093018 70.065437 31942.283203 71.049889 1182.798462 71.069214 1013.316956 72.08107 62958.863281 73.084885 2807.048584 74.061043 1154.442749 76.122353 1428.974243 79.054955 2716.509766 81.070076 10970.366211 83.04982 2353.104248 83.086266 2385.547852 84.045357 13398.436523 84.081329 3892.593018 85.06559 5554.687012 86.091888 2213.731689 86.096535 33836.953125 87.100258 1964.064819 87.830688 1261.94043 91.054337 11009.131836 93.070816 7637.269531 95.085419 13390.296875 96.089912 1293.436279 97.065552 2080.268799 99.081696 1316.653687 102.092506 2507.327148 105.070953 8113.821289 107.08551 12679.09375 108.090103 1251.327637 109.065857 2858.223877 109.101151 8891.760742 110.008354 1143.113525 111.081741 2165.038574 116.063248 4293.704102 116.070808 100759.492188 117.075195 6692.744629 118.086693 1533.376587 119.087173 7604.104492 120.080971 11568.383789 121.066475 1736.390503 121.101364 10873.042969 122.104752 1687.183472 123.081543 5167.413574 123.118034 4546.60791 124.077217 6543.458984 125.097778 2159.243164 126.022179 29831.132812 127.026871 2527.611816 127.112869 1492.474609 128.017914 40915.542969 129.104324 1331.733521 131.087219 8228.411133 132.090317 1213.921265 132.10376 1938.262085 133.103088 9880.240234 135.081772 1767.794434 135.118912 7475.72998 136.077225 2898.314209 137.061783 1619.618286 137.097763 1932.483521 143.087372 4723.672363 145.1017 9379.927734 146.106659 1507.560181 147.11734 9490.341797 149.097733 2910.943115 149.134201 2406.441406 151.113083 2491.89209 152.071869 2897.691162 155.045242 46669.398438 156.049484 1996.566772 157.103271 7055.611328 158.106155 2377.018066 159.117416 10440.630859 160.122314 7597.834961 161.134796 6681.416016 162.138199 1684.80957 163.113617 2786.471436 165.093384 1774.403687 166.088547 5660.010742 169.101761 4083.783447 171.118652 7743.004883 173.056 27647.335938 173.134689 6173.952148 174.137238 1473.862305 179.108795 1296.069214 180.104507 7424.389648 183.119766 6137.362305 184.123169 1644.184692 184.227539 1237.591064 185.135376 8752.749023 187.113602 1809.424072 187.15033 5265.919922 189.129639 2949.168701 189.166656 1490.901245 194.083984 5842.459473 195.11882 2300.546143 197.134674 5546.696289 198.061661 1510.824707 199.114868 1291.247559 199.14888 13238.855469 200.155212 6287.461426 201.166336 2213.88208 202.168793 1209.996216 203.14537 2281.306885 208.066071 1983.211426 209.068497 2831.534912 209.133011 18775.419922 210.064026 8753.847656 210.139755 7755.634277 211.150497 6470.799316 212.154236 2990.403076 213.128677 2419.225342 213.166931 7202.210449 214.170349 5059.685059 215.14328 2631.977539 215.182281 1495.59314 216.146301 1237.050171 217.365402 1393.174805 223.087723 2939.529785 223.107651 43651.007812 223.15033 2107.070557 224.114304 5560.149902 225.166931 5721.999512 226.170471 1826.869385 227.143524 12176.164062 227.183167 8513.850586 228.149658 5807.796875 228.186157 4157.376465 229.158997 5658.618164 241.083817 8391.05957 241.09581 12760.533203 241.11824 239825.046875 242.121521 33487.507812 242.200256 3778.031738 243.178848 1726.4375 251.182556 2204.642822 255.213104 2201.459473 257.131561 4522.939941 269.086792 3956.090576 269.112854 91899.140625 269.193054 2002.28125 270.115997 16798.353516 271.207092 1821.379272 279.21048 1314.493042 287.20462 1933.559937 295.208069 2513.937988 295.243408 1673.943115 296.248871 1521.428345 299.142151 1753.401978 313.818604 1291.531494 319.242218 16554.636719 320.245972 9247.040039 321.221497 1861.331299 321.254578 8650.998047 337.252319 26567.425781 338.256104 14177.069336 339.260162 19956.113281 340.186707 38268.25 340.269257 2155.062012 341.192108 8713.663086 351.236877 1985.672974 358.158447 1671.901978 359.159424 21792.574219 360.168182 2138.551514 368.182617 16116.716797 369.188721 2747.401855 429.155365 2755.154053 429.308624 6077.244629 447.348602 8982.866211 464.270081 47735.988281 465.269653 14006.564453 466.279663 5796.895508 482.283478 2055.823242 484.313019 5649.639648 485.214294 3079.922119 END IONS BEGIN IONS TITLE=CCMSLIB00013579698 PEPMASS=483.26 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 89.96; sirius atomic difference: 2C, -6H, 4N, 1O; buddy atomic difference: 2C, -6H, 4N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579698 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579698 SCANS=677 54.524368 1129.642578 55.054966 1634.601685 56.050251 1401.088257 58.992207 1205.009521 60.044937 1268.776245 61.33292 1135.929077 67.054893 1623.773682 67.330086 1032.541504 69.070755 10841.613281 70.06543 33561.304688 71.049942 2061.819336 72.081223 10813.116211 74.023949 9472.608398 74.061028 2702.979492 79.054871 2279.343262 81.070107 21873.576172 83.085999 2110.562744 84.081566 2261.71875 85.065628 5775.099609 86.089088 6267.47168 86.091553 8862.254883 86.096519 195211.234375 87.055328 33178.285156 87.099884 11831.977539 88.039574 9046.169922 91.054955 1866.717773 93.070778 7306.134766 95.049576 1704.504395 95.085609 11623.639648 97.065628 2320.217285 97.102173 1259.037109 99.080444 27324.087891 100.651054 1113.647583 101.071808 1993.303101 104.053558 2414.050049 105.071159 6500.973633 107.050148 1551.17395 107.085732 13166.347656 109.065659 2804.259521 109.101318 11932.261719 110.072433 7297.361328 111.081657 2508.007812 113.061195 2051.129883 115.041306 1218.357422 115.076584 2929.378906 115.087646 1995.518188 116.035133 5165.026367 116.07164 2585.96875 119.086906 7107.872559 120.080971 53728.144531 121.066467 5465.477051 121.085587 2704.328369 121.102806 9610.262695 123.082115 7019.498535 123.118172 2052.234131 124.077171 2688.098145 125.097672 2203.348633 126.022118 34759.609375 127.026894 3163.141113 127.112373 1886.944458 128.017883 35181.050781 128.026749 6821.459961 130.066772 2126.523438 131.087448 6341.244629 132.102432 3758.143555 133.051605 6978.125 133.06102 151023.015625 133.103027 9367.779297 134.065994 6430.351074 135.081467 2793.58252 135.118652 6125.092285 136.077286 5127.945801 136.12178 2025.010498 137.06015 10794.095703 137.0979 6650.652832 139.113159 2088.583984 141.092743 3805.79541 141.104141 12204.761719 143.087204 3063.031982 145.103241 8764.977539 147.081085 3736.047363 147.117233 9489.472656 148.005966 2182.408447 149.060989 2166.095215 149.098053 5599.895996 149.134537 6223.231934 151.1138 1883.365234 153.092224 1403.699097 154.000687 1818.834473 156.078552 4553.371582 157.089172 2524.827393 157.103134 9544.956055 159.081406 2220.980469 159.116989 15304.118164 160.121964 2808.372314 161.043579 1596.972656 161.097427 2875.390869 161.134674 7607.049316 162.136856 1320.571655 163.113876 2307.64624 167.07222 1597.841309 167.108551 1554.345215 169.099869 33435.664062 170.101898 3488.691895 171.118713 7685.124023 172.122406 1388.907349 173.098099 1976.644409 173.134766 7044.00293 175.112961 2395.318115 175.149826 4494.030762 177.12973 2409.541016 180.103561 3369.578369 181.103485 1241.307739 183.11911 5092.230469 185.096603 1198.670898 185.132248 9079.686523 187.111053 2110.23584 187.14859 6984.915527 189.129822 3049.924561 195.119675 1723.476074 197.133926 4727.310547 199.151047 6099.916016 199.183853 5919.755371 200.153824 2795.837891 201.127655 1575.990967 207.116928 5944.615234 208.066666 3125.880615 209.133224 13382.355469 210.044662 1705.477173 210.06366 6501.881348 210.138458 4247.9375 211.115067 3048.972168 211.150696 5771.881348 213.130615 5500.376465 213.166977 6918.635254 214.168457 4338.567383 215.143234 4842.707031 215.182007 1338.752197 217.10054 5667.73291 217.138489 1421.066162 217.1604 1845.831543 219.139954 2035.336792 219.793991 1407.269165 223.149887 1885.17395 225.166077 5283.186523 227.143677 12006.09668 227.180939 7455.022461 228.149567 5571.797852 228.183578 2048.893799 229.122284 8068.177734 229.158722 3043.352295 235.110641 2830.12207 237.165848 2360.753662 239.184158 1797.796021 241.124512 1635.042725 241.160217 2541.983643 241.198029 2400.814697 243.08812 11589.594727 243.175598 1423.512329 244.097717 1655.944702 246.079086 2570.216553 246.12439 2831.003906 246.148621 11979.744141 249.166779 5257.757812 251.181976 2376.530518 255.213394 2330.025391 264.088989 2200.365967 267.174011 39512.589844 268.092712 1541.305298 268.181671 5285.098633 269.194397 5294.916992 271.207642 2523.947998 274.122772 7372.4375 281.137115 2426.437256 281.227417 4423.42334 282.180542 11263.918945 283.187317 2086.703613 285.187866 2255.156006 287.201355 11224.34375 288.205872 2542.717773 290.134979 1520.694702 292.131714 3083.642822 295.210327 1774.716431 303.172333 1562.874878 305.216034 1711.178955 313.183105 7685.303711 313.22052 5586.433105 314.186066 1799.977905 316.167816 1483.473755 319.241974 9957.141602 320.25061 7470.115723 321.254211 6539.538574 323.241089 5791.167969 325.219818 1615.744141 330.161987 2510.693604 331.229828 2398.552002 337.253082 19635.283203 338.25528 15153.345703 339.26059 14561.024414 341.151642 2658.311279 343.357666 1510.70105 358.160492 1881.235474 359.117676 7142.915527 359.160278 180287.640625 360.11554 7800.53418 360.169952 28533.996094 361.122345 8110.725098 362.130219 7368.58252 378.153381 33169.949219 411.208893 2184.885498 411.296539 7265.99707 429.255981 1505.243164 429.309845 7713.395996 447.357361 2332.062744 448.163239 1701.401001 448.260223 5220.791992 464.270477 37784.261719 465.270966 16179.611328 466.180847 2800.081055 466.28125 1756.0979 482.291534 7356.149902 483.291046 6610.148926 484.243774 21372.017578 484.302887 18781.25 485.196503 2895.935791 485.315033 1439.881836 515.931152 1506.705811 807.67627 1847.041382 913.893982 1441.33252 END IONS BEGIN IONS TITLE=CCMSLIB00013579699 PEPMASS=494.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579699 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579699 SCANS=678 55.018341 1932.638916 55.054642 17596.146484 56.049992 1877.353027 57.033871 6814.539551 57.070366 8082.733887 58.065578 7489.677734 58.653214 1351.482178 59.049587 3349.962158 67.05455 37217.058594 69.033806 8066.330078 69.070168 41916.796875 70.06543 13718.667969 71.049332 17847.017578 71.085831 7802.632812 72.081154 3422.010986 73.028671 3021.126221 74.060257 8431.96875 79.05439 31100.410156 81.033524 3744.71167 81.07 137995.703125 82.07341 7966.348145 83.04924 14293.010742 83.085564 28930.154297 84.04438 4137.853027 84.081001 14597.231445 85.028458 7250.093262 85.064827 37417.214844 86.060059 42126.507812 86.0681 2327.088623 86.096458 17226.912109 87.044044 9894.094727 88.039566 1768.558105 88.075623 2967.875977 89.059799 14944.908203 90.055183 1863.056885 91.054176 27050.208984 93.069817 61054.253906 94.073029 3849.087158 95.049271 17336.738281 95.085487 108166.007812 96.088776 7447.210449 97.028893 1763.048584 97.064812 15151.526367 97.101105 17022.699219 99.04409 7102.830566 99.080467 50454.648438 100.083458 1703.224854 101.05957 9852.914062 102.05481 14605.019531 104.070541 166224.015625 105.069717 49100.425781 106.073265 2261.534424 107.049202 10984.55957 107.085464 70946.125 108.088768 6261.176758 109.06498 12524.076172 109.101181 97859.648438 110.104553 8707.985352 111.044098 11000.62207 111.080376 30932.707031 111.116798 9359.697266 112.075447 9505.28418 112.083122 2223.023682 113.059784 7018.897949 113.096039 8826.250977 114.091438 3690.25293 115.075134 4313.177246 115.817909 1581.864868 116.071045 3962.894043 117.069977 14255.27832 119.085587 50715.800781 120.065331 11258.438477 120.080605 13732.231445 120.088531 4403.998535 121.038803 1681.857056 121.064491 13912.328125 121.092262 2243.186035 121.101089 62473.90625 121.10936 3331.593018 122.104202 6063.478027 123.043877 2641.875977 123.080399 20835.789062 123.116768 55304.121094 124.075546 11520.493164 124.120346 1835.734741 124.383415 1672.540649 125.059746 3764.585205 125.0961 21443.607422 125.645485 1728.869019 126.091042 2924.563965 127.07518 3385.16333 127.111603 11851.029297 127.940636 1861.906982 129.054916 2776.951904 129.070038 2116.519775 130.049591 8358.952148 130.086273 4103.769043 131.049866 1818.832642 131.069977 2545.842773 131.085388 34350.652344 132.088989 2986.106445 132.101822 4109.539551 133.06514 2836.955322 133.085526 8144.016113 133.091095 1906.810913 133.101059 51911.5625 134.095734 4018.489746 134.104599 3122.260498 135.080429 14554.545898 135.116882 46804.933594 136.075333 2543.80127 136.120285 3497.741943 137.059601 11854.978516 137.096008 24481.0 137.132339 23781.300781 138.090866 2552.584229 139.075363 9008.536133 139.111755 18052.056641 140.069901 7254.823242 141.09108 3696.752197 142.086365 39316.089844 143.085281 16843.451172 144.080795 16238.270508 144.101791 2094.800781 145.101212 48605.191406 146.059738 3253.354492 147.080414 9816.435547 147.100769 1617.865356 147.104019 2014.106445 147.116898 46704.632812 148.059921 4309.177246 148.07579 6421.15918 148.120087 2751.806885 149.059692 3961.049072 149.095978 29811.398438 149.132568 30328.101562 150.077896 4022.4375 150.136871 2367.803711 151.062927 3255.254395 151.074875 31691.414062 151.111603 9111.145508 153.054306 2971.213623 153.091171 3079.92334 153.127197 9865.578125 155.07019 2199.713135 155.084961 7509.554688 155.106293 2557.008545 157.101166 26319.537109 158.104828 2735.670898 159.081085 5954.913574 159.116714 52438.007812 160.120789 3999.679932 161.059784 2241.453369 161.096054 15367.22168 161.132523 38966.089844 162.091309 60483.316406 162.111755 1922.142944 163.075424 16871.550781 163.111893 15941.069336 163.14801 16045.664062 164.069473 1862.775269 164.106201 2682.351318 165.054398 9638.918945 165.068787 10746.275391 165.090973 206379.4375 165.127579 12260.303711 166.049042 1938.801392 166.094208 21185.775391 167.070038 11481.863281 167.106552 2128.63208 168.101959 23728.541016 169.086426 1858.957886 169.101425 10891.12793 171.116791 22826.005859 172.119705 2613.017822 173.095963 12284.814453 173.117538 3057.982422 173.132019 24848.400391 175.075241 8455.556641 175.111237 15115.24707 175.147766 20038.908203 176.152359 2104.967773 177.09137 22194.068359 177.127243 10745.514648 177.16394 10056.975586 178.086365 2088.764404 179.070023 26436.433594 179.106369 11283.4375 179.180374 1936.925171 180.073807 2714.344971 180.101028 4119.163086 181.085831 8436.931641 181.101898 3825.636719 181.121552 4265.543457 182.080704 2190.587158 183.102844 2345.026855 183.116882 14385.472656 185.096069 7450.209961 185.131958 26557.863281 186.098022 1962.393433 186.112503 46321.113281 187.112976 15615.62207 187.128723 1843.555908 187.147476 14449.064453 188.070419 2953.866455 189.090515 15789.609375 189.12735 17990.380859 189.162842 12719.036133 191.069305 2074.858887 191.106232 28407.84375 191.143143 3695.969482 191.179489 2713.645996 192.106735 2142.491455 193.122467 10716.896484 194.081116 3341.285156 194.117325 2385.802734 195.117279 8647.12207 195.137527 2582.646973 197.096298 2217.72583 197.116364 2319.904541 197.132141 13787.259766 199.111725 11522.569336 199.148193 29216.134766 200.090652 2283.850342 201.090347 2068.00708 201.126968 17111.574219 201.163467 27346.820312 203.106674 42623.253906 203.143204 14390.140625 203.179779 7014.211914 204.110199 8690.637695 205.0849 3596.980225 205.122284 92257.820312 205.159592 2252.709229 205.194855 2738.927002 206.085175 2049.101807 206.126709 19393.255859 207.100281 3303.003662 207.137787 3881.20459 208.096771 103118.109375 208.132401 7007.871582 209.10054 3794.601318 209.132828 44602.988281 209.15155 2350.767334 211.113602 3496.127441 211.130997 3247.839111 211.148972 15763.586914 213.127228 8884.709961 213.163666 39731.019531 214.166763 6729.523438 215.108536 4117.641113 215.1427 8813.160156 215.179855 10860.424805 216.182968 1663.073853 217.122803 13040.935547 217.15889 3857.106934 218.125504 2522.078369 219.137817 9408.807617 219.174393 9944.939453 221.11673 9434.543945 221.135406 2238.922363 221.15242 5141.739258 222.119675 1960.001221 223.149979 13195.303711 223.167755 2377.775146 225.127838 4097.339844 225.163834 11344.334961 226.144043 2476.787109 227.143982 29663.554688 227.17894 26122.517578 229.121979 9231.19043 229.158051 11897.303711 229.195618 2552.594727 231.137741 10479.008789 231.17421 6522.180664 232.141464 2380.535889 233.116791 2633.62085 233.152863 3283.473633 235.132446 2621.716797 236.127762 3009.943115 237.164093 8133.123535 237.185089 4189.533203 238.144119 2002.446655 238.16597 2416.855713 239.143158 3037.40332 239.179413 9940.463867 241.158859 9637.654297 241.194107 16115.982422 242.198807 2360.526611 243.136795 8145.402344 243.173889 6671.378418 245.15332 8521.619141 245.190125 2181.252197 247.168671 2313.791504 249.164536 6339.055664 251.179596 4146.490234 253.158157 2575.262939 253.196548 3103.30249 255.137329 2743.734131 255.173492 9001.113281 255.210495 2357.6875 257.152252 6242.803223 257.189301 2309.369873 259.168427 3968.952148 260.166138 2149.268799 262.179779 2148.686279 263.179169 7393.873047 265.19342 1980.161987 269.189056 4165.941406 271.16922 9151.300781 273.184448 3148.115967 276.196106 3018.163818 277.190948 2136.199951 281.156342 1826.445312 281.189514 4203.233398 285.099548 3822.126221 285.184418 3973.813477 287.199799 3524.192871 289.150482 2399.924805 289.180511 2100.39624 290.176849 2043.50415 290.209839 3109.708496 293.226288 13126.121094 295.206818 2497.990479 295.241028 11712.992188 297.183624 2820.195801 301.15625 3263.408691 301.214172 2052.125732 302.177399 3640.310547 303.110016 2562.097412 306.167267 3218.174561 307.205902 2741.427979 308.18457 2121.899902 308.221039 2315.902832 309.256866 3339.316406 311.235596 2535.354492 315.19397 6485.539062 319.241547 50770.933594 320.186279 16089.275391 320.244354 3174.792969 329.247925 4136.35791 331.189178 2987.307861 335.198853 2530.047852 337.252228 84442.679688 338.25473 8902.864258 343.226715 2622.388184 353.247009 2344.330566 355.264099 2456.874268 365.176697 3539.099609 366.190247 6913.158691 366.2789 3055.457764 370.236603 3564.913086 371.178009 3167.150635 383.260376 2263.8479 389.189636 33018.945312 390.194946 2210.344971 397.271393 10603.678711 402.261597 2135.128906 407.200775 27747.763672 408.202972 3134.705078 421.313171 3791.836914 422.306824 47314.773438 423.296478 9463.732422 439.318634 10519.552734 440.31601 214940.703125 441.31665 24385.845703 447.347168 25647.681641 448.351105 8377.751953 457.334869 2889.556152 458.328308 46758.769531 459.323364 8101.832031 475.315796 7881.990234 476.332275 17517.945312 493.320587 19338.560547 494.21283 3402.581299 494.310822 26989.638672 495.257111 7718.662109 495.31015 8189.588379 END IONS BEGIN IONS TITLE=CCMSLIB00013579700 PEPMASS=483.306 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579700 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579700 SCANS=679 81.070564 3560.297607 81.354523 1694.707031 84.044861 3622.633545 92.858994 1783.483887 93.07032 2910.587891 108.048332 3194.276367 109.101479 2040.30188 123.080742 2212.755127 130.050034 7885.766113 143.195938 1935.445557 145.101379 2425.874512 147.116867 2470.091797 148.060486 19550.277344 159.116928 4803.321289 161.133408 1923.239014 172.948502 1786.950928 175.147736 2777.170654 175.69603 2321.095947 199.148605 3307.219727 209.13295 6106.70752 211.148361 3365.831055 213.164093 2756.674072 221.023666 2209.547852 227.143494 5410.05957 227.178864 2564.427002 230.103348 3243.115967 319.242004 7868.743652 337.251617 13553.969727 483.309235 66934.78125 484.309265 18539.697266 END IONS BEGIN IONS TITLE=CCMSLIB00013579701 PEPMASS=483.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 74.0479; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579701 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579701 SCANS=680 53.564922 6783.096191 54.724197 8140.80957 55.054623 34442.074219 57.033825 14142.021484 59.046844 14960.060547 59.049564 278587.53125 59.818245 7115.162109 67.054504 37217.394531 69.070198 11635.931641 71.950981 7688.986816 72.272713 8390.850586 76.03949 895337.9375 76.24987 7910.178223 79.054298 38619.398438 81.033775 33596.992188 81.070015 145149.765625 83.085487 22410.365234 85.06488 163142.75 89.059776 19583.244141 91.05426 19856.984375 93.069923 94431.265625 95.085579 132562.390625 97.064484 12537.3125 97.101021 11308.150391 105.069946 112968.132812 107.085487 215572.578125 109.026192 11022.904297 109.101288 110594.492188 111.08046 18245.699219 112.075462 18288.613281 114.055252 66494.6875 117.069565 39375.929688 117.090912 72454.78125 119.085426 146880.015625 121.101166 106736.460938 123.080338 54098.511719 123.116516 50663.1875 125.096062 42894.765625 129.270401 10758.472656 130.048889 12923.241211 131.085281 98240.390625 133.101013 132928.359375 135.080093 11979.114258 135.116501 112929.601562 137.096024 17081.53125 137.132263 15372.860352 143.085266 65336.648438 145.100937 201254.359375 147.116882 160493.40625 149.095688 44765.289062 149.132172 49545.894531 151.111877 11752.43457 152.106537 14758.192383 155.085785 22043.037109 156.06485 37234.492188 157.101135 144612.828125 158.081207 601763.625 159.085175 14174.28418 159.116806 289224.34375 161.096497 14020.183594 161.132416 161591.515625 163.111847 38805.464844 163.147812 12307.15625 165.127213 14792.871094 169.101074 59943.683594 171.116898 128779.726562 172.09671 22271.890625 173.095657 18913.453125 173.132278 98657.15625 175.111389 50465.28125 175.14801 77905.179688 177.127472 22595.521484 181.100266 18082.730469 183.116806 104004.015625 184.096359 50186.953125 185.09613 35465.277344 185.132339 154553.671875 186.113022 13330.65625 187.111435 47721.210938 187.148041 84556.335938 189.127014 58717.246094 189.163376 43654.050781 191.143066 18753.339844 195.117065 21525.417969 197.132812 85708.039062 198.112656 88951.679688 199.148056 357266.46875 200.15123 16014.848633 201.163269 107496.0 203.142532 54804.054688 209.132446 860206.625 210.112869 20248.986328 210.135498 53052.503906 211.148224 216016.125 212.12735 39373.210938 212.148209 22152.027344 213.128632 33434.617188 213.163681 514548.9375 214.167023 19736.972656 215.143112 38463.167969 215.178925 82074.007812 217.158035 14916.608398 223.148026 126840.609375 224.127655 61339.714844 225.16362 209545.828125 226.166138 11491.579102 227.14325 695804.6875 227.178741 312079.75 227.201965 13400.43457 228.146973 41005.730469 228.18187 13839.029297 229.158859 144912.625 231.174042 48169.140625 235.147278 19185.839844 237.163651 124650.03125 238.143661 14131.660156 239.179016 83420.164062 241.158951 124513.492188 241.19519 202752.34375 242.200256 13439.217773 243.174057 85343.460938 245.189362 36132.621094 249.163651 63424.625 250.142853 18862.572266 251.179321 47712.832031 252.158859 17500.376953 253.159668 10269.638672 253.193604 32372.25 255.173798 97094.585938 255.209854 11374.519531 257.189819 35384.8125 263.178833 72002.234375 264.159729 15444.875977 265.192627 19244.660156 266.171539 9695.489258 267.174286 13725.566406 269.18869 10733.839844 277.194855 47672.492188 278.173859 17053.238281 281.18924 40418.847656 284.274414 10621.423828 291.211243 14214.40918 293.226288 117698.5 295.205048 104370.351562 295.241211 136947.125 301.152679 13922.378906 302.175171 43477.363281 304.190094 59652.398438 309.223389 21359.433594 309.257355 97690.9375 318.205719 43779.917969 319.24173 1256446.875 320.245605 146146.84375 330.206635 10047.306641 337.252167 2350666.25 338.255646 266935.59375 355.263245 52360.511719 365.156921 13656.500977 368.449097 10452.552734 370.240082 20924.929688 394.273865 57689.421875 412.284637 4505234.0 413.287903 582792.875 423.199707 42426.996094 430.295044 1730443.375 431.298157 213037.71875 447.348541 18695.693359 448.30542 433811.78125 449.307312 52855.5 466.315582 209441.203125 467.321442 31561.958984 483.217499 100537.726562 END IONS BEGIN IONS TITLE=CCMSLIB00013579702 PEPMASS=483.343 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 74.0481; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579702 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579702 SCANS=681 55.055508 10834.515625 57.031658 4176.174805 57.03476 23698.955078 59.045391 12138.567383 59.047096 40143.867188 59.050392 271666.09375 59.053703 8750.300781 60.05365 2090.222656 67.055435 20723.800781 69.034424 4140.392578 69.071121 10876.836914 69.295593 1680.656738 71.05014 4548.103027 72.727028 1814.318726 73.029564 16310.035156 73.065605 3721.830078 76.035812 13253.142578 76.040474 108540.085938 79.055336 29374.367188 80.055183 4387.690918 81.034622 48782.726562 81.071007 56374.042969 82.074051 2874.096436 83.050255 10704.953125 83.081543 3684.960693 83.086685 12038.319336 84.045074 3997.836182 85.020889 2097.755615 85.06588 38030.949219 87.045151 22166.490234 89.060791 83161.71875 90.063469 7309.751953 91.055252 17813.115234 91.92836 2096.381104 93.070976 50395.398438 94.07412 2849.147217 95.050156 13170.770508 95.085533 49599.308594 97.065948 10260.563477 97.102272 10610.725586 99.044708 3834.530518 99.081245 8859.601562 101.096985 2720.839844 102.068123 3834.003174 105.06987 40174.921875 107.049904 2194.999268 107.078835 3926.732666 107.085556 72273.96875 108.089539 2184.914307 109.026161 37872.070312 109.065285 2732.812988 109.101295 34955.777344 111.074425 2942.131348 111.081848 12154.80957 112.076515 2753.914551 113.060715 9789.296875 113.20372 2219.545166 114.05574 4128.456055 114.087051 2772.552002 115.076447 9728.436523 116.239967 1878.29834 117.055519 2522.679199 117.070053 16874.955078 117.090988 107047.765625 119.085564 47693.570312 120.089958 3489.166992 121.066032 12566.950195 121.101158 52879.09375 122.105469 2831.020996 123.081604 10637.844727 123.116585 14621.916016 124.081139 2495.614502 125.09716 10708.392578 126.013153 8964.898438 126.021942 191729.171875 127.026695 3254.889648 128.018906 3580.717041 128.071457 2589.80957 129.070312 5020.493652 131.071411 3425.833496 131.085648 24666.470703 133.086029 45768.363281 133.101135 44569.640625 135.081329 7875.431641 135.116898 53632.445312 136.121399 2245.364502 137.095917 15428.017578 139.076172 3678.039795 139.113388 9564.186523 143.085648 23115.300781 143.107132 18768.466797 144.078506 2766.491211 145.101196 124799.742188 146.081268 16139.267578 146.105759 10195.418945 147.08226 8819.670898 147.116699 45227.839844 148.121567 8267.65332 149.09729 10164.310547 149.132507 38457.375 150.136963 3513.288818 151.113266 3093.836182 151.148422 1958.760132 155.086655 4078.539062 156.066925 3304.593994 157.101181 25640.503906 158.081207 90104.539062 159.116959 67383.75 160.121017 2439.04126 160.289017 2428.867432 161.097336 8271.510742 161.13266 67734.390625 162.137009 8465.410156 163.11171 49500.71875 163.148407 17455.84375 164.092773 5119.039551 164.116348 3110.458496 165.092773 3482.891113 165.128555 3382.587646 166.0905 2679.149658 168.107727 2101.679443 169.102264 8548.123047 171.116714 20294.345703 173.09758 3076.845459 173.132431 22150.572266 175.099808 2377.344482 175.113464 12893.197266 175.133911 26964.792969 175.149521 50452.097656 176.152328 4408.626465 177.113388 12282.162109 177.128876 20382.837891 183.117416 18551.851562 183.137589 24173.431641 184.097229 4568.12793 185.097183 10553.18457 185.13266 39800.066406 186.13855 2860.727295 187.1129 9859.841797 187.148132 22030.789062 188.104111 3485.812256 189.128189 16296.837891 189.163773 26566.761719 190.168671 9248.771484 191.144165 13375.416016 195.118057 9010.636719 197.048035 2680.120117 197.132675 14398.855469 198.1138 10046.272461 199.147934 47473.398438 200.151749 2769.408447 201.163696 93814.601562 202.166931 20429.070312 203.142807 24101.494141 203.181335 10247.871094 208.063919 52472.878906 209.067886 4448.975098 209.132492 113719.359375 210.114395 10024.298828 210.135605 6952.803711 211.148315 46047.503906 212.12886 8202.53418 212.152145 3236.932617 213.131027 2839.295166 213.163849 81378.140625 213.183624 2808.873535 214.168259 4589.197754 215.059113 3344.565918 215.145233 10359.749023 215.17952 56121.152344 216.184097 14099.491211 217.160446 8863.450195 221.136597 2422.480469 221.155457 10889.539062 222.080109 2447.892578 223.148026 23700.150391 224.131454 3344.431885 225.1642 33972.984375 227.143372 89595.640625 227.178772 50328.535156 227.199127 3423.821045 228.147537 4965.874512 228.184814 3253.16333 229.159103 21900.964844 229.197327 11240.493164 231.176208 11109.061523 235.148849 3159.286621 237.164551 15472.973633 238.145828 3051.352783 239.179764 17749.166016 240.184448 2923.001221 241.158859 21959.351562 241.195099 33544.507812 243.135269 7485.812012 243.174316 19744.183594 243.211838 9820.601562 245.116943 8861.849609 249.16391 4084.355713 250.111389 2112.720703 251.181366 3716.166504 253.196091 11167.53418 254.202332 2397.452881 255.175995 12616.539062 255.210373 3337.871826 257.191498 10849.981445 258.193573 2652.51123 262.110931 4278.338379 263.180573 8626.092773 265.193481 2858.909668 273.277527 2436.295654 277.138702 4235.578613 277.195953 12507.083984 281.2258 3010.626709 285.064545 3414.345215 288.127106 12102.259766 288.676361 3405.699707 289.133575 2622.825439 290.142029 3370.397949 292.191895 2389.179688 293.227234 11255.619141 295.206177 16163.19043 295.24234 12657.421875 300.126892 3060.047607 302.141907 11961.975586 302.173645 6565.488281 303.154877 30504.208984 304.191498 9240.839844 305.134766 18559.498047 309.22525 3063.055176 309.258484 12082.794922 314.139374 2416.407715 318.208008 4324.903809 319.241852 183807.109375 320.245575 14002.3125 321.257324 27161.960938 322.261841 13518.155273 328.159973 2882.33252 337.252228 343926.84375 338.256073 34464.394531 339.268799 50860.425781 340.271149 22346.970703 355.264191 11872.916016 358.240692 3482.392578 363.178284 41252.0 363.252289 3340.532471 365.158722 25386.880859 370.239746 4218.134277 382.205872 8762.188477 389.936188 2494.592529 392.915894 2662.581543 394.274353 9122.318359 412.28476 703714.25 413.288147 80079.765625 423.198975 62259.21875 424.203644 2914.330811 425.178406 26678.804688 429.302521 8508.806641 430.295349 288830.3125 431.298828 24249.949219 447.34726 21887.322266 448.305298 71530.976562 448.360596 3666.835205 449.307343 4450.842773 464.282379 88823.335938 465.221741 4180.847656 465.285278 66093.203125 466.319092 45852.476562 482.261047 9463.083008 482.746063 2454.919434 483.219421 169101.328125 483.286743 13668.572266 483.756317 2915.206299 484.218658 18017.183594 484.27597 34412.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013579703 PEPMASS=483.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 74.0481; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, 2N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579703 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579703 SCANS=682 55.054764 76496.914062 57.070534 7976.932129 66.530334 6840.3125 67.054611 124669.757812 67.65657 7233.852051 69.070335 88123.0 73.523506 7814.12793 74.096893 12417.37793 76.039627 712053.125 76.356468 8589.191406 77.222191 8834.039062 79.054489 104315.648438 79.542015 8395.234375 81.070152 315593.15625 82.073318 17478.259766 83.049515 14021.095703 83.085899 109536.015625 84.08905 9375.261719 85.065025 277061.71875 86.068359 9555.998047 87.044746 11421.259766 88.039337 9037.041992 89.059746 10727.886719 91.054184 62648.613281 93.070023 239710.265625 94.073334 13119.422852 95.049057 13852.25 95.085648 394734.21875 96.089195 19158.046875 97.064919 17536.423828 97.101418 49293.765625 99.080467 17453.037109 100.616623 9284.90625 103.039093 35818.488281 105.070038 233247.390625 107.085648 433718.53125 108.011307 38607.039062 108.088928 47120.910156 109.065155 30941.171875 109.101349 298105.6875 110.104881 17335.746094 111.080551 21525.810547 111.11734 8639.152344 112.075615 21639.814453 114.054955 35091.492188 117.070038 39910.910156 119.085587 278639.1875 120.088921 16755.998047 121.064835 9334.669922 121.101334 366964.3125 122.104362 21674.998047 123.080513 73951.9375 123.116608 89751.078125 125.096504 70766.289062 126.022102 1847010.0 127.025078 55906.0 127.111458 35883.621094 128.017853 86240.796875 129.069931 14961.744141 131.085602 151602.5 132.089264 9144.617188 133.101349 324496.15625 134.104752 31435.310547 135.08078 44273.425781 135.106613 12276.307617 135.116943 357234.8125 136.120209 51241.277344 137.060257 12135.15625 137.096619 98233.976562 137.132248 8974.833984 138.091049 11436.777344 139.766342 8834.382812 143.085449 74949.359375 144.102158 17184.169922 145.101379 280936.9375 146.105179 15627.498047 147.117065 443761.15625 148.120468 71385.945312 149.09642 90162.390625 149.132736 339260.78125 150.136093 45348.230469 151.111908 43847.71875 155.071655 8175.436523 155.085922 46777.570312 156.065384 35186.6875 157.101456 150477.78125 158.081512 489368.46875 159.085037 15916.922852 159.117081 415133.75 160.120605 56273.496094 161.096115 39524.101562 161.132828 418492.96875 162.136108 78546.929688 163.112076 159090.34375 163.148499 133941.78125 164.115982 14220.835938 164.151627 12732.100586 165.090881 13819.599609 165.127655 17905.617188 169.101196 83362.867188 170.080338 9152.539062 170.104965 9655.548828 171.117203 137952.140625 172.097107 20535.501953 172.120712 12841.992188 173.09729 10339.380859 173.132782 156754.921875 174.136429 19721.529297 175.112381 140859.53125 175.148346 439233.625 176.151352 71916.117188 177.127594 249913.0 177.164337 37963.179688 178.131561 13218.03418 180.101639 15230.256836 183.116623 65751.554688 184.097397 17368.644531 185.096832 20313.478516 185.132935 182724.28125 186.135895 20466.019531 187.112045 53914.492188 187.148254 172260.203125 188.152054 35904.953125 189.127899 119556.90625 189.16394 266376.3125 190.167389 54502.867188 191.143387 69574.828125 193.013016 12938.979492 195.118195 10968.516602 195.137482 18223.996094 197.132996 119623.195312 198.113297 65147.765625 199.1483 341403.78125 200.152023 52938.128906 201.058136 8672.265625 201.126953 42844.941406 201.163956 717484.625 202.167175 155243.0625 203.143051 74949.1875 203.179779 77048.976562 204.1828 14732.174805 205.158295 20028.498047 208.047806 14640.713867 208.064026 514307.4375 209.066788 56742.683594 209.132889 526636.4375 210.059982 37173.625 210.115921 20014.341797 210.1362 94472.078125 211.148453 282664.28125 212.129608 15841.472656 212.152023 58968.53125 213.164185 437951.53125 214.167618 71493.898438 215.143814 50532.042969 215.17981 524381.0625 216.18364 104600.242188 217.159302 50859.925781 217.195724 37747.320312 219.173508 11702.275391 222.079819 48106.5625 223.148651 118014.46875 224.129059 17673.921875 224.151627 16717.5625 225.164383 178066.34375 226.166977 18310.087891 227.143677 430765.34375 227.179184 312792.96875 228.147217 73537.242188 228.18364 49427.789062 229.159149 186009.796875 229.194672 81771.34375 230.161667 30780.320312 230.199112 12059.589844 231.174622 76037.171875 233.190231 10800.818359 234.079849 36741.324219 235.148712 12619.131836 236.095139 13325.617188 237.164734 87477.78125 238.145203 17055.767578 238.167267 15246.634766 239.179474 113124.179688 240.182999 14762.677734 241.158661 75217.921875 241.195023 162685.765625 242.198746 35362.253906 243.151398 12794.050781 243.174164 108256.453125 243.210693 92053.0 244.177567 14734.745117 244.215027 17329.427734 245.19046 16952.119141 248.094971 39666.625 249.164246 13180.796875 250.11116 20057.527344 250.141571 15101.407227 251.178513 36019.625 252.160995 13038.503906 253.195526 50458.992188 254.201431 19266.691406 255.17543 47320.464844 255.209198 14173.546875 256.176849 14725.104492 257.190186 88607.28125 258.193115 16804.287109 262.110596 69818.34375 263.178619 43753.167969 264.15921 14575.480469 265.194183 53707.074219 266.174957 12780.617188 267.207916 9070.388672 274.110809 19249.160156 276.126587 36898.191406 277.128632 10624.003906 277.19516 53339.257812 279.210693 20381.744141 281.189789 19569.259766 281.225708 13957.864258 282.230652 13913.272461 288.126556 114008.5 289.129089 12819.256836 290.142426 10547.831055 292.190033 13443.503906 293.226624 64800.097656 294.228943 21193.5 295.205505 56475.121094 295.241547 105180.15625 296.206848 12204.327148 296.243011 11864.670898 297.257568 44505.996094 299.139252 11675.954102 300.126038 21103.181641 302.141052 89626.453125 302.173096 26068.984375 304.190826 38476.601562 309.222382 11284.726562 309.255524 39467.09375 311.272308 10751.058594 314.142303 48979.390625 316.157684 13831.354492 316.190582 13246.520508 318.206085 37321.0 319.242371 728466.4375 320.245636 240888.09375 321.257782 264162.25 322.260773 98121.5 323.266449 11201.382812 328.156708 40795.714844 337.252686 1504884.0 338.255951 391617.90625 339.269073 475936.75 340.272614 150002.6875 341.275177 17994.882812 342.173706 19597.074219 354.175812 62398.085938 355.26239 62736.230469 356.189178 19290.925781 356.264496 16549.294922 368.18927 37230.085938 382.20575 54053.035156 394.271362 18123.664062 400.285553 21768.732422 412.285156 2674778.0 413.288239 878656.375 430.295715 1241649.625 431.299347 369354.90625 447.347717 15743.358398 448.306396 318809.3125 449.309052 97208.828125 464.283295 1003060.625 465.28653 449278.375 466.280609 91823.3125 466.315338 110649.664062 467.318665 59690.027344 END IONS BEGIN IONS TITLE=CCMSLIB00013579704 PEPMASS=490.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 81.0584; sirius atomic difference: 5C, 7H, 1N; buddy atomic difference: 5C, 7H, 1N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579704 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579704 SCANS=683 51.397327 1762.642334 56.887733 1767.578735 68.119308 1986.610718 69.069984 2818.019531 72.080772 24348.34375 80.947853 75337.8125 81.069984 8397.484375 82.944893 8721.339844 83.085426 3138.438965 85.028366 2602.175537 85.064865 4178.482422 93.070465 2770.598389 95.085464 11806.917969 100.075592 133909.96875 101.059563 24810.966797 105.069946 3617.379395 107.085495 12409.592773 108.224693 2129.476562 109.101196 11215.076172 118.086205 199246.640625 118.154808 2349.643066 119.086357 4211.534668 121.101044 9055.088867 123.116783 2008.676636 125.09671 2098.836182 131.08519 4457.230469 133.101257 4867.119629 135.116577 9565.658203 140.942291 2222.442871 145.101196 55556.175781 147.116379 15795.90332 149.132538 21344.917969 154.122986 2080.417236 159.116898 11631.994141 161.132401 10498.224609 162.112762 10513.338867 163.148331 5342.320801 171.117249 2302.697998 175.148453 2261.903809 185.130783 2751.151855 187.148987 3412.795654 189.164154 2520.077393 193.122223 4028.647461 197.132904 3523.106445 199.147812 15055.387695 200.128632 21338.380859 201.1633 12685.773438 209.132172 18682.251953 211.14743 3310.624756 213.163605 22878.025391 215.178864 14840.958008 225.163559 4009.673584 227.14444 16922.337891 227.179321 13966.985352 228.098953 2264.310547 229.1586 4655.519043 241.194931 11429.243164 245.153442 15401.572266 247.169662 3670.402588 253.195572 2944.788574 255.173431 9136.217773 259.168243 9629.665039 261.185425 2462.903564 271.949127 2616.162109 273.183319 2940.886475 277.195709 2779.502197 281.188049 2627.703125 293.226349 3194.610596 295.206604 3772.253174 295.241791 4089.686768 309.257233 200511.984375 319.241394 45112.878906 327.267517 5260.241211 337.251831 100735.101562 355.262665 75400.867188 373.272552 11906.427734 448.239197 3072.955566 453.258698 13720.902344 454.268921 6335.936035 454.331177 35539.710938 466.255615 13423.106445 467.255432 3197.23291 472.344421 19713.966797 490.352325 103755.648438 END IONS BEGIN IONS TITLE=CCMSLIB00013579705 PEPMASS=492.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Thr-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579705 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579705 SCANS=684 81.070244 5300.66748 85.064873 5384.966309 87.401901 2967.385742 90.976753 10156.870117 93.070168 3809.569336 93.433701 3007.430176 95.085716 8444.369141 102.055153 42954.683594 105.070107 6556.905273 107.08593 9312.980469 109.101631 4612.45459 119.085556 6770.468262 120.065727 142083.640625 121.100899 5892.586914 123.080681 4690.222656 131.085571 4262.3125 133.101471 4478.947266 135.116516 3724.201416 143.086212 4549.840332 145.101303 9528.026367 147.117188 7102.095215 156.065689 3108.78418 157.101532 7547.670898 159.116745 9128.131836 161.132584 5653.547852 169.100845 4769.185547 171.116577 8726.15332 175.112091 3658.782959 175.147873 3087.395752 181.101593 3024.288574 183.116531 4911.30957 185.132996 3118.164795 187.148483 3437.499023 197.132141 6541.168945 199.148193 17807.019531 201.16333 3995.24707 202.107635 21892.263672 209.132797 50209.800781 211.148926 11596.924805 213.164352 26000.771484 220.93454 21923.529297 223.147873 7639.813965 225.163834 14116.749023 227.143982 32253.457031 227.178726 17353.076172 229.1595 7404.312988 237.164017 6158.651855 239.180878 4823.541992 241.157822 6777.47168 241.195328 8758.027344 242.138626 3199.609131 243.175262 3531.946289 253.195114 3982.643555 255.17485 9224.027344 263.179291 4933.5 279.210785 3578.121826 281.193176 2981.31543 288.921997 27569.949219 293.226898 8607.416016 295.205444 11859.902344 295.242676 11702.714844 319.242462 85695.296875 319.27829 5399.541016 328.766754 3787.734375 337.253113 161369.8125 349.901337 2991.059814 355.261261 6897.450684 409.928528 3014.283936 438.301056 6605.381348 449.5513 3154.001709 456.311523 172082.71875 457.373657 3024.70874 474.321228 19414.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013579706 PEPMASS=493.4 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 84.1047; sirius atomic difference: 5C, 12H, 2N, -1O; buddy atomic difference: 5C, 12H, 2N, -1O; putative explanation: cadaverine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579706 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579706 SCANS=685 52.244484 1407.569458 55.054768 11490.542969 56.04998 4194.04541 57.033928 3409.425293 57.070312 7930.813477 58.995319 1547.841919 60.081261 11289.789062 67.054535 24148.59375 69.033707 4194.394531 69.07019 35900.460938 70.050117 1649.408081 70.065414 7173.147461 71.0495 10917.386719 72.081223 3197.563721 73.02861 3810.279053 73.065125 1966.959839 74.060211 18445.900391 79.054298 18619.791016 79.866119 1820.507202 80.054672 3178.392334 81.07 70536.773438 81.074577 3369.328369 82.073364 2357.294189 83.049309 7517.288574 83.085655 17586.835938 84.044441 2261.724609 84.080841 117294.914062 85.023865 2854.986572 85.028473 42363.203125 85.064896 20005.501953 86.060173 14458.657227 86.096458 713491.375 87.044113 11302.483398 87.099739 13705.155273 88.039276 7823.880859 88.074936 1918.219727 89.059738 30126.271484 91.054039 20494.761719 93.069939 31314.189453 95.049171 11191.735352 95.085533 68904.726562 97.064697 9197.28125 97.101204 10386.342773 99.043655 3626.239014 99.080383 3764.393066 100.075638 36580.625 102.054787 22591.642578 103.122932 159288.78125 104.070427 4195.351562 105.069847 34723.671875 107.049416 2745.476562 107.08551 52293.570312 108.089165 1738.118042 109.064903 8148.649414 109.101082 54875.378906 110.071014 2057.966553 110.104309 2448.656006 111.080368 10846.233398 111.116341 2146.511719 112.075745 13282.817383 113.060249 2275.231934 113.095787 2686.32959 115.075356 2355.275879 117.069687 25852.21875 118.073135 3914.224854 119.08548 40479.277344 120.05722 3922.000488 120.06543 66262.96875 121.063774 1892.327271 121.101089 47999.539062 122.026978 3726.772461 122.070702 7988.38916 122.554878 1862.119385 123.080566 13181.996094 123.116882 24518.083984 124.112045 2453.906982 125.096031 12847.550781 129.069839 4100.365723 129.090836 1937.300659 129.101822 3698.245117 131.085495 28810.523438 133.064484 3438.853516 133.086105 15174.222656 133.10112 45766.414062 134.104645 4304.494141 135.080399 11321.692383 135.116745 34977.089844 137.096161 11067.262695 137.132401 10521.77832 139.0755 1856.510986 139.111511 3648.156738 140.106934 8376.264648 141.090836 2660.829346 141.138748 3366.831787 142.122299 3631.020996 143.085526 12285.289062 143.106384 1708.553345 144.101608 4452.074219 145.101257 32782.238281 145.12207 3047.421143 146.104141 3530.168213 147.080338 4036.7229 147.116852 36572.15625 148.003647 4144.142578 149.0961 8801.270508 149.132492 19241.636719 151.075287 15928.083984 151.11171 10023.933594 153.091003 2000.116699 153.127838 2084.323242 155.085846 3894.72998 155.604202 2384.579346 157.101242 31425.316406 157.133804 4458.347656 159.116928 62248.570312 160.121048 3456.44165 161.095581 4388.900879 161.132584 37354.347656 162.112122 7375.464844 162.135315 2153.17334 163.075104 9077.986328 163.111938 2772.034424 163.148666 7844.537109 165.090988 68048.054688 165.127594 4308.707031 166.094833 3880.605713 167.071243 2550.091309 168.13826 50332.820312 169.101212 11690.277344 171.116928 21144.066406 173.095459 2190.393311 173.13179 22897.771484 175.075287 2558.750244 175.111694 30464.693359 175.148239 17117.207031 176.115601 3170.234131 177.091522 3323.143311 177.112885 3258.074951 177.127609 11161.714844 177.16304 2213.861572 179.069962 3416.620605 179.1064 2889.450684 181.062668 2676.212402 181.100662 3513.354736 181.619537 1996.195312 183.116516 15234.041016 185.096085 3309.392822 185.132431 24009.912109 185.164795 54942.582031 186.167282 1764.289062 187.111404 17408.628906 187.147903 14997.313477 188.151077 2236.490967 189.09079 2789.252441 189.127487 11060.483398 189.163956 7784.358887 191.106567 3231.366211 191.143188 3131.898682 193.121048 2420.086426 194.627106 3158.318115 195.117111 4521.23584 197.132248 8527.029297 199.148056 56831.777344 200.151474 3794.125977 201.126175 7536.242676 201.16362 14726.081055 201.635498 7416.665527 202.107269 7835.973145 203.106827 16483.458984 203.143417 3318.785645 205.122055 39552.949219 208.169357 2977.306885 209.132401 65686.5 209.150696 2428.269775 209.651688 2808.024902 210.136429 8847.334961 211.1483 24354.798828 211.180527 3384.145996 211.667068 3088.22998 213.127823 4136.630371 213.163727 67003.476562 214.167084 7759.991211 215.142441 8318.507812 215.17923 9736.339844 217.122482 7772.092285 217.15831 2415.859375 219.138489 8148.306641 222.658936 8042.450195 223.147415 15719.798828 224.151093 2607.696289 225.163452 19936.169922 225.196106 11712.833984 227.143417 53889.757812 227.178574 26955.332031 228.14653 3649.385254 228.181381 2758.344238 229.158646 16847.398438 231.033066 7299.578125 231.138535 3024.830322 231.17421 4120.727539 236.200165 2069.372803 237.164841 15834.921875 239.179031 10286.796875 239.211624 4264.959473 241.158783 10961.21582 241.194519 21311.685547 243.138794 2483.999512 243.17424 10169.496094 245.190353 2421.436279 247.169373 2409.750732 249.164062 2108.632568 251.179489 3528.909668 251.212616 3526.391357 253.158081 2758.354004 253.193695 10174.714844 253.941895 7621.913086 255.174774 7828.244141 255.210297 2559.74707 263.179718 9753.381836 265.193787 1864.295288 265.225891 3180.617676 267.175842 2928.513428 269.188599 3412.251221 277.195892 3252.338135 277.223969 2300.424072 279.209686 4370.142578 279.240112 3323.263672 283.2034 2207.738037 283.242645 2129.099854 291.964386 2363.58374 293.225525 13212.807617 294.22821 2730.057129 295.206696 6343.354004 295.241089 20117.214844 297.219666 2480.40625 309.220245 2734.458496 309.256592 3197.705566 316.2117 2493.702637 317.257111 2138.081299 319.241791 71105.320312 319.278107 3375.228271 320.244537 14743.458008 328.268402 1864.11731 329.256439 3025.50293 331.274506 3021.224121 333.289948 2218.100098 337.252106 116810.273438 338.254883 17143.080078 341.248566 2811.862793 345.289886 2545.472656 355.262909 3017.750977 367.262909 4092.549805 394.292053 2760.838867 395.257416 3276.149414 396.309448 7478.754395 410.190948 2247.599609 411.217468 3082.296875 413.229858 3489.060303 421.30954 3453.611084 421.361267 6387.469238 422.341583 47134.910156 423.346771 6865.121094 439.368195 395911.90625 440.315247 3408.429443 440.371948 50013.855469 447.347382 13952.386719 456.310455 18484.066406 457.316254 22148.990234 457.378174 207699.5 458.323883 2805.932617 458.381927 28603.460938 475.389465 204584.765625 476.391449 23083.708984 492.282684 123002.710938 492.341797 15938.47168 493.294312 130008.851562 493.39975 1363087.625 494.29715 13151.379883 494.40271 196159.234375 END IONS BEGIN IONS TITLE=CCMSLIB00013579707 PEPMASS=494.346 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Trihydroxylated bile acid - Cholyl-g-aminobutyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579707 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579707 SCANS=686 53.557049 2187.010742 54.17041 1792.950195 55.018341 2016.67395 55.054787 10958.646484 57.07045 2367.109131 60.081104 4383.363281 67.054489 30411.283203 69.033707 14376.881836 69.070221 15371.053711 70.065384 3690.754395 71.049507 9420.726562 71.085838 3671.494873 72.081047 12896.865234 79.050499 2648.599365 79.054207 20866.736328 81.069939 62508.484375 83.049149 5936.538086 83.085403 16811.320312 84.044472 4240.383789 85.028275 22761.296875 85.064804 37840.191406 86.060036 741845.875 86.096367 4588.609863 87.043983 155201.828125 87.063385 11532.883789 88.075714 73592.40625 88.112022 4428.996094 89.059608 4951.894043 89.107414 3217.378906 90.054863 38284.054688 91.054199 14483.722656 92.076988 2274.867676 93.069885 41056.816406 94.925194 2283.155273 95.048981 17228.302734 95.085442 61037.25 96.088722 3232.65918 97.064507 9911.848633 97.101051 13262.336914 99.080292 4913.127441 100.07563 13098.516602 101.059814 3153.498047 102.054855 12459.4375 104.07048 685981.8125 105.068901 38006.417969 107.085442 68538.070312 109.064674 9499.273438 109.101051 47256.386719 111.080429 15350.018555 115.246117 2332.132812 117.069649 19090.884766 117.664871 2363.905273 119.085571 49928.300781 121.064285 2708.882324 121.101097 43954.605469 123.080223 20856.972656 123.116814 23485.929688 125.096146 14751.19043 130.049759 11293.086914 131.085526 39231.996094 133.100952 51992.5625 135.08049 11811.443359 135.11676 33744.023438 137.095947 17122.53125 139.111923 2826.885986 140.070282 13530.578125 142.086319 18254.603516 143.085617 26139.847656 145.10112 55058.457031 147.080582 2404.741943 147.116638 59140.847656 149.096176 14627.810547 149.132599 19945.5 151.075317 4456.506348 151.111008 3978.179688 155.085587 5944.356934 157.100952 51653.589844 158.081421 3368.756348 159.116821 96454.75 160.119766 3577.521973 161.096085 2417.084717 161.13237 42303.433594 163.111588 5397.378906 163.148239 5685.6875 165.091019 38426.800781 165.127213 13435.632812 167.070496 3098.525146 168.101761 11234.493164 169.101151 22464.130859 171.116806 52005.746094 173.096405 2997.35791 173.13237 26189.242188 175.111237 19860.304688 175.147888 20624.25 177.090317 3481.887207 177.127594 11153.311523 181.100647 10363.267578 183.116898 35081.71875 185.096176 3483.756836 185.132233 48315.625 186.112305 273698.625 187.112701 25247.369141 187.147766 25703.029297 189.127716 13370.283203 189.164078 10211.255859 191.106552 3466.02002 191.143784 3274.05542 193.120316 2639.137207 195.116531 15703.199219 197.131561 21770.419922 199.147934 88939.914062 200.128632 8700.341797 200.151154 2990.192627 201.127823 3080.300537 201.163742 33423.160156 203.143173 3973.312988 205.121796 15599.805664 209.132263 204739.046875 210.136002 13526.15625 211.147842 55048.53125 212.12854 11822.516602 213.127304 10145.147461 213.16362 143575.875 214.145065 4472.763672 214.166962 9887.157227 215.143616 9521.039062 215.178757 23746.291016 217.158722 5416.924805 219.17514 4497.634277 223.148041 35303.148438 225.163727 49258.457031 226.144043 27005.697266 226.16449 3367.281006 227.143295 149522.34375 227.17865 110466.273438 227.201706 4320.915527 228.144562 8392.375977 228.182281 5073.248535 229.15921 32618.111328 231.173538 20559.992188 235.149002 8843.369141 237.164581 29332.800781 238.143524 3778.092529 239.17952 26081.556641 240.159622 16000.737305 241.158173 23642.021484 241.195053 61088.035156 242.176941 2884.600586 242.199554 4070.322021 242.858307 2637.363525 243.174042 26191.503906 245.19014 13055.911133 249.163635 15922.707031 251.179504 10000.514648 252.16008 11883.820312 253.159424 4099.758789 253.194931 18684.800781 254.175507 4303.562012 255.174805 15986.821289 255.210678 4375.854492 263.17926 18260.6875 265.195496 5249.729004 266.174316 5578.644531 267.211426 3364.358398 277.193207 16716.263672 278.173431 5872.604492 279.209473 4800.620605 280.189545 4489.265625 281.190796 4616.934082 283.205994 3669.563477 283.240448 3930.270508 291.210541 4180.089844 292.190125 3736.508789 293.226105 28559.859375 295.205505 25305.292969 295.24176 44293.183594 306.20636 3660.336426 309.222595 4997.540039 309.25769 17453.892578 319.241608 239576.921875 320.245636 20934.693359 330.206665 5697.313965 332.222168 12331.235352 335.237366 10251.273438 337.251953 435988.75 338.255432 37269.695312 344.222961 2986.598389 346.236786 12048.649414 355.26416 11326.12793 368.872681 2542.897705 394.161652 2991.030518 422.305298 14038.452148 440.315704 987592.0625 441.318878 103777.773438 442.297882 3946.627197 447.345551 17970.632812 448.350403 4217.844727 458.32608 223772.09375 459.330536 23466.003906 476.337494 98824.773438 477.341248 10075.814453 494.353394 42152.453125 END IONS BEGIN IONS TITLE=CCMSLIB00013579708 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Dihydroxylated bile acid (delta mass 104.989; sirius atomic difference: 6C, -5H, 5N, -2O; buddy atomic difference: 2C, 3H, 1N, 2O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579708 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579708 SCANS=687 50.050804 1175.552979 55.054676 8260.146484 56.049938 1865.794556 58.321838 1367.537231 59.049622 1940.325195 62.221443 1365.559082 67.054604 12968.578125 67.293495 1250.02832 69.033798 1840.101318 69.070038 10272.822266 69.584694 1514.501099 70.061958 1980.473511 70.065414 35661.75 71.049347 2528.236328 71.068886 1834.271973 71.085678 2248.134521 72.081001 14377.629883 74.060249 2115.467773 74.708656 1321.640625 79.054276 12778.099609 79.681389 1575.904175 81.033524 1748.075928 81.070038 49076.878906 81.213455 1373.658936 82.073257 6322.513184 83.049248 3973.699707 83.085678 12956.255859 84.044456 20059.810547 84.080879 54046.210938 85.06485 37249.945312 86.068199 3566.77002 86.096497 256345.828125 86.551292 1503.304321 87.044075 2855.987793 87.099792 13870.863281 88.039223 1494.004761 91.054176 8263.823242 93.069778 26605.613281 94.073425 3286.312988 95.049034 3427.393555 95.085541 48151.277344 96.088829 8159.839844 97.064613 9897.967773 97.10112 6690.651367 99.080223 7348.283691 102.055183 21360.841797 103.038925 6423.717285 104.052444 3513.598389 105.070015 30973.013672 106.06588 1785.331055 106.073349 7992.122559 107.048981 5806.678223 107.085617 59632.113281 108.011345 9040.976562 108.088867 14806.84375 109.064888 10338.376953 109.101379 37136.757812 110.104492 6719.342773 111.08049 8459.566406 113.095947 2269.19043 117.070122 10945.449219 118.073196 1931.302856 118.08609 1790.59729 119.085648 33597.992188 120.080917 12476.305664 120.089066 8347.878906 121.064903 7653.616699 121.101288 44346.175781 121.875793 1569.743652 122.104576 9668.787109 123.044098 2331.454834 123.080696 16837.335938 123.116882 19955.658203 124.075638 2850.29126 124.084045 3033.828857 124.12056 2558.907715 125.096443 17024.408203 126.022125 423797.125 126.09156 1880.60437 127.026611 29318.044922 127.112198 1552.546875 128.017929 119020.234375 128.026489 15044.535156 128.070801 1987.778198 129.102173 2438.336914 130.050018 32551.800781 130.086777 3600.059326 131.070312 2513.634033 131.085602 23599.310547 132.089081 10893.491211 132.101593 6578.164062 133.101257 49967.140625 134.105026 16550.519531 135.08075 13497.216797 135.107758 3213.751953 135.117035 43188.949219 136.075424 2297.720459 136.12059 10697.523438 137.060043 8441.052734 137.096375 10896.34668 139.075485 2946.924072 139.111633 11551.246094 141.091766 2055.394043 143.085739 18330.0 144.088989 6045.47168 145.101425 44382.164062 146.104385 13543.326172 147.080231 3259.521973 147.117111 52991.152344 148.004242 10603.44043 148.048599 3038.523926 148.060562 92102.242188 148.12001 17012.041016 149.061844 2330.868164 149.096207 11441.943359 149.121811 2692.452637 149.132568 30613.482422 150.100647 2163.074707 150.136383 6269.079102 151.075409 5395.890137 151.111649 18076.046875 153.0914 2472.778809 153.126709 1964.636963 155.084671 6852.251465 155.10643 1711.63855 156.076447 1779.927002 157.101242 29187.337891 157.133865 2802.11499 158.104507 15069.869141 159.079086 1671.024292 159.116898 93958.882812 160.120148 41235.859375 161.09584 3602.419922 161.132675 51869.75 162.112946 6792.452148 162.136139 19204.716797 163.075745 3820.120605 163.111618 18955.947266 163.148438 11174.104492 164.037659 6718.624023 164.115479 3094.232422 164.15007 2135.904541 165.091492 2551.718506 165.128052 3164.456055 166.033997 1600.43811 166.086288 12492.669922 167.070663 3329.877686 167.106827 2266.087891 169.101334 17687.220703 170.10405 6319.960449 171.080658 2114.195557 171.116394 22545.068359 172.11998 9293.398438 173.09436 7889.786621 173.118195 4748.907227 173.132706 27427.044922 174.136078 12948.173828 175.075806 2395.888672 175.112366 12408.385742 175.148529 32205.210938 176.115814 2465.530273 176.151917 10622.99707 177.127487 24187.871094 178.130875 5895.302734 179.07074 2093.576416 179.106735 1968.127563 180.033051 2109.072021 180.101578 21617.667969 181.101074 2870.455811 182.081253 3471.76123 183.117584 24782.185547 184.120575 15782.411133 185.096344 8576.666992 185.13237 36241.667969 186.100693 3394.172363 186.13623 18258.316406 187.072708 3265.77417 187.111755 10514.839844 187.148727 18966.263672 188.115402 7227.267578 188.151398 10574.50293 189.127808 14543.209961 189.164978 15867.029297 190.130859 8816.731445 190.167252 3629.710449 191.107224 2472.796143 191.143188 10540.275391 192.146317 6290.479492 193.101746 2462.30249 193.122513 6987.974609 194.080963 2292.617676 195.117432 6446.089844 196.121094 1681.565186 197.131729 22372.730469 198.136429 12669.886719 199.111389 3460.304443 199.14859 67041.796875 199.179932 21219.207031 200.151993 42498.519531 201.1259 9792.561523 201.164902 35953.050781 202.167328 15411.883789 203.106506 2143.441162 203.143433 12772.933594 203.179581 7064.11084 204.147049 3005.221191 205.121765 2010.117798 205.159317 3683.622314 208.064056 80099.390625 209.067322 37739.375 209.132645 111010.71875 210.058624 32625.279297 210.136063 77784.367188 211.150406 31810.673828 212.152191 27577.759766 213.128433 5159.34375 213.164398 55379.753906 214.133835 1962.243774 214.16748 40004.941406 215.103302 6146.525391 215.140228 25181.896484 215.180313 21669.529297 216.146133 9387.541016 216.182983 14641.173828 217.134979 3362.014648 217.158691 8813.255859 218.161499 6074.489746 219.138245 2189.257812 221.155441 2013.190674 222.079987 6192.130371 223.148544 24725.917969 224.15123 15300.69043 225.163956 31776.751953 226.167191 23232.966797 227.143219 96462.820312 227.178284 38031.839844 228.146561 94008.609375 228.181656 32059.263672 229.114838 2296.0979 229.133591 7636.858887 229.156952 21466.3125 229.188278 3008.114258 230.162323 17491.070312 231.174973 18562.074219 232.177795 11283.704102 234.079529 3500.229736 234.150864 1859.489624 235.149521 2788.444824 237.165726 12900.964844 238.167038 12696.324219 239.179108 10857.347656 240.181625 6602.381836 241.158081 27124.271484 241.195114 17274.943359 242.161972 22709.007812 242.198959 18357.892578 243.174149 18540.794922 243.208206 3475.545166 244.177307 16362.719727 244.214157 2076.452637 245.128723 3374.190918 245.188354 6660.277344 246.191269 2357.601807 248.095566 8780.804688 249.098602 2343.296631 249.163651 6735.828125 250.090759 2342.021729 250.166901 3452.781738 251.179199 12259.40625 252.183365 3365.05127 253.157333 2810.302002 253.194656 10924.994141 254.19812 3843.025146 255.135773 2367.499268 255.174164 8296.410156 255.210602 9883.178711 256.177826 10661.511719 256.213593 9193.887695 257.188232 6845.44043 260.093933 2504.197754 261.143402 19889.275391 262.111542 2579.693115 263.114899 2408.211426 263.179138 7604.952637 264.182526 7355.016602 265.191193 2984.122314 267.173035 2634.640625 268.166962 6670.753906 271.143555 50582.976562 271.170258 3124.800781 271.205109 2021.667114 274.110809 3784.628906 275.110687 2134.365234 276.125732 2565.109863 278.19809 3561.467285 279.205475 2316.41748 280.214874 2947.385498 281.189758 5901.66748 281.223328 3204.822998 282.193817 5920.64209 282.229095 2006.837646 283.20401 2833.594238 286.173523 2273.022949 288.12558 12816.125977 293.218567 3448.301025 294.229706 6585.230469 295.20639 2887.855957 295.241943 7974.727051 296.212402 4479.067871 296.244385 11493.050781 297.184357 2010.308838 297.252777 1992.626099 299.201019 2242.140869 300.126221 2669.070801 302.141113 8539.849609 303.170807 3547.444824 309.257172 3182.839355 310.26059 10096.394531 312.156342 6732.40918 314.141235 8494.125977 315.085083 6170.373047 315.140869 2516.99707 316.160461 3189.791016 319.241547 96507.992188 320.244995 155937.5 321.250092 48754.710938 322.257935 3097.247314 328.157684 7705.624023 329.157288 1967.209961 330.165192 3814.311768 333.208984 2052.373779 335.17691 12319.200195 337.251984 143299.28125 338.255432 301601.0625 339.260956 92591.484375 340.269806 12934.287109 341.162048 1978.370728 342.203186 3605.182861 345.143677 5973.711426 352.158508 2527.018799 353.161102 9625.386719 353.252625 2091.143799 354.169739 9018.083984 355.176422 3013.186035 355.265869 2945.741943 356.176605 3164.559082 356.266968 9688.700195 357.274139 2581.436279 367.177124 7506.742676 368.177887 7247.999023 369.194336 11297.024414 370.189484 7426.691895 375.158569 2899.617432 376.135773 2208.774902 377.186768 13558.018555 382.205353 2744.297119 383.19986 3478.983154 384.220398 3149.897217 396.159241 7217.125977 408.162598 6708.342285 411.292511 2122.76709 429.298492 3676.908936 437.301971 2651.520264 447.297394 2497.076416 447.351532 18255.734375 448.351959 3865.507568 455.31665 12411.538086 462.265411 12410.852539 463.270966 322581.28125 464.275024 295637.90625 465.276886 63795.6875 466.281708 7971.083984 481.28183 51632.265625 482.282257 43225.679688 483.310516 10115.013672 499.297363 3421.726562 500.299927 9903.216797 501.197083 3461.380859 501.320312 34511.625 502.198639 16359.233398 502.322021 7999.88623 514.286011 2198.976318 627.369629 2668.099854 END IONS BEGIN IONS TITLE=CCMSLIB00013579709 PEPMASS=498.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579709 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579709 SCANS=688 51.737892 1089.813477 59.650074 1055.290161 67.054565 1365.344971 72.081139 1169.55127 86.096855 1273.353638 95.085663 2210.229248 105.069931 1882.923706 108.066025 1305.575562 119.085526 1705.228882 126.02227 13839.859375 140.068024 1898.238647 149.13327 1770.590698 157.102081 1566.779541 159.116776 1759.402222 185.132782 1551.234741 199.148361 2057.037842 208.06366 1743.513672 209.132309 2476.802246 225.428711 1323.935059 262.273376 1376.356445 309.256104 1651.634399 319.240356 2104.761475 337.252594 8202.089844 366.117065 1365.648804 427.282837 1448.934326 434.664154 1378.601807 462.268005 7908.489746 497.291443 2119.395264 498.297028 3092.226562 498.363464 1708.119995 END IONS BEGIN IONS TITLE=CCMSLIB00013579710 PEPMASS=514.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 105.0662; sirius atomic difference: 1C, 7H, 5N, 1O; buddy atomic difference: 11H, 1N, 5O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579710 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579710 SCANS=689 50.841698 683.655884 55.054775 3995.895264 55.128468 745.024597 57.034103 7420.058105 58.065552 795.452271 59.049671 237922.859375 60.053013 7797.950684 67.054688 7345.669922 67.898476 759.824646 68.99334 994.673523 69.07032 4463.04248 69.389671 877.617493 70.941025 807.908691 71.0494 2102.121094 71.086052 1845.818848 73.028564 992.181519 73.993134 745.74353 74.147018 811.440308 75.044403 889.989929 79.054359 4799.491699 80.734444 906.581726 81.070244 13061.362305 83.049225 1093.001099 83.085846 3625.731934 85.028648 1132.986572 85.065094 11798.611328 86.096504 1120.061768 87.080849 1197.21875 91.054184 5674.398438 93.070038 10289.21875 95.049583 1866.583862 95.085648 16210.46875 97.06498 4378.681641 97.101273 3440.058105 99.044029 1413.718384 99.080498 5830.476562 101.096359 1918.493408 103.075447 43271.769531 104.078796 1200.207642 105.070496 8959.598633 107.085892 18293.03125 108.011543 989.481812 109.064865 3488.41333 109.101601 15500.482422 109.872574 835.040466 110.10453 1380.968384 111.044724 997.098816 111.080811 4687.538086 115.075462 4589.231445 117.07048 2027.959839 117.091515 25965.796875 118.086311 9523.567383 119.085899 9777.782227 120.518051 931.413452 121.065186 1480.780151 121.101814 13058.722656 122.104736 959.141052 123.080582 6733.362793 123.116913 5671.224121 124.043488 109783.921875 124.04808 1491.861572 125.046753 4617.362793 125.096512 5922.77832 126.022621 60283.089844 126.027344 1311.681396 126.03875 1085.021484 131.07077 292238.46875 131.085678 6333.454102 132.074249 16250.425781 133.101608 14909.966797 134.105774 1006.379639 135.08107 5295.477051 135.117554 8182.057129 137.060135 1415.977539 137.09668 5961.588379 139.075912 1239.953613 139.112473 1819.481689 139.706543 947.874146 143.086319 4722.301758 143.84996 875.033447 145.101715 10776.636719 146.105011 1208.353271 147.080582 2001.057373 147.116867 10781.334961 149.096466 9335.75293 149.132828 6869.404785 150.099747 1072.090942 151.07605 1732.158203 151.112152 5004.845703 153.091568 1400.020386 155.086304 1807.18811 157.101425 7915.45166 159.117218 16388.894531 160.12059 1371.076172 161.096512 1686.404419 161.117859 1354.776855 161.132507 12276.637695 162.057907 1117.536377 162.112717 5259.561523 163.075333 1347.866211 163.111877 6241.96582 163.148438 1951.989624 165.091003 5194.655762 165.127228 1898.22583 166.087402 1034.111938 167.070328 884.923767 167.106186 1210.056641 169.10112 3868.216797 171.081039 1362.442505 171.116959 9812.78125 173.096115 1267.755493 173.132614 7599.804688 175.075394 1068.948975 175.112747 4150.623047 175.133469 9124.418945 175.149033 4741.138672 177.12793 4960.282715 183.102188 1045.835693 183.117538 6617.962402 185.132858 8271.459961 187.112686 1978.254028 187.149109 4292.753418 189.113434 12261.348633 189.128036 6915.414062 189.16507 3820.510254 190.116272 1071.138062 190.131195 1192.998657 191.14357 1722.805176 195.117477 1254.581665 197.133896 3832.5 199.148605 13347.838867 200.15181 1024.683716 201.092484 1019.775024 201.164017 6892.871094 203.143173 5487.151855 204.069092 1321.210815 205.122498 1014.126892 205.158737 1429.861084 206.085693 15554.575195 208.064514 8904.307617 209.13298 29128.722656 210.136398 4440.097656 211.112045 1083.938477 211.148193 12437.014648 212.151642 1038.322021 213.164948 19833.166016 214.167755 1968.442505 215.178879 4198.914062 215.33165 1015.950134 217.15947 1859.088501 219.159836 1528.481445 223.147522 7081.259766 225.164505 10488.162109 227.107864 1320.355835 227.143631 21574.490234 227.179398 14165.417969 228.147018 2258.554199 229.159073 8662.0 231.174164 2040.022827 233.174057 3591.675293 233.189255 1242.670654 237.164124 4911.688965 239.17926 5329.852539 241.158157 7031.033203 241.195541 8088.204102 243.173447 6521.976074 245.189911 2058.428467 246.115692 3697.114502 247.153473 7180.626953 251.180603 2116.212891 253.193863 1815.417358 255.175369 4038.875488 255.210159 1701.368896 263.180634 1686.072754 267.173981 1706.370117 267.211273 1149.454224 269.190186 3401.607422 277.564301 979.172974 279.209839 1086.381348 281.189575 2159.806641 291.210785 1205.954956 293.212555 1595.621704 293.226868 2275.525879 295.206238 1185.704956 295.24231 4232.314941 305.19754 1366.443604 309.224609 1186.233398 309.258148 4542.095703 319.243317 40920.957031 319.262177 1574.369751 320.246613 7590.28125 335.23703 1436.813232 337.251648 77033.234375 338.255829 21746.339844 353.246277 948.957153 355.263641 17461.822266 356.266205 1772.323364 443.279083 1394.791992 447.348022 3620.750977 460.289795 47260.03125 461.29361 18081.179688 462.267578 29539.8125 463.27356 3443.552734 478.297943 13237.408203 479.302399 2000.520752 480.278809 24219.830078 481.28421 1795.440674 496.30899 1495.463501 497.32785 2689.234375 498.28653 3751.318115 499.226837 1204.258301 517.204712 953.798401 END IONS BEGIN IONS TITLE=CCMSLIB00013579711 PEPMASS=503.382 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579711 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579711 SCANS=690 50.590046 1994.925049 58.806591 1912.247925 59.040649 1846.267822 68.650391 2144.2146 70.065308 8413.333984 72.044449 5211.633789 72.08078 58872.398438 72.18425 2151.779053 80.55265 2135.637695 85.064682 9310.305664 95.085663 3812.268555 105.069695 2305.033691 107.085541 5255.087402 109.101524 8266.288086 110.802116 2465.259033 112.075539 11916.927734 113.107452 18510.035156 114.091331 285968.21875 119.08577 4111.79248 119.986809 2236.762451 121.101021 10923.874023 123.116577 2692.863037 125.095917 4263.846191 126.021683 2926.675293 131.117828 774069.1875 133.100983 4032.205078 143.084839 2752.15332 145.101166 11231.9375 147.116867 10754.421875 149.096848 3339.289795 154.122574 3275.508545 159.116699 14020.785156 169.134613 3688.057129 171.115524 3245.113525 173.131775 3414.713867 175.111542 4608.111816 175.147781 3311.102783 183.116074 2286.283936 185.130096 16193.400391 187.149216 4695.375 188.921539 2432.076904 189.16272 3033.302246 199.148483 20917.228516 203.142105 3495.654541 209.132156 31742.15625 211.147354 5305.420898 213.160309 125137.039062 222.238876 2404.782715 223.148376 10211.890625 225.164703 5572.637207 227.143021 33329.136719 227.17807 32361.802734 229.158417 13545.848633 231.17247 3939.835449 234.351318 2510.415771 237.163483 12159.430664 239.1772 13124.085938 241.158432 5546.272949 241.193054 16355.386719 243.174713 11041.922852 245.19017 3970.681152 253.192093 14699.317383 255.173752 14790.173828 255.206985 4493.654785 263.178925 2700.864746 267.20694 11646.539062 277.195496 3666.912842 279.208344 5401.420898 281.222687 3606.401611 293.224854 9542.180664 295.204987 13792.612305 295.242157 18473.121094 307.237579 2745.838135 309.223145 3192.10083 309.257721 10880.604492 319.240967 98701.195312 321.254181 3351.357666 337.252075 222615.25 355.261658 3528.60791 359.26947 2762.621826 361.283966 2750.195557 373.285339 4020.732422 398.868347 2543.918945 408.325623 31584.734375 425.351257 20117.966797 449.35025 13353.213867 467.278809 31337.285156 467.362427 303823.96875 485.374207 20160.078125 502.312775 32988.519531 503.31131 25166.558594 503.385071 3350.312988 END IONS BEGIN IONS TITLE=CCMSLIB00013579712 PEPMASS=498.29 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9908; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 5C, -1H, 1N, 1O; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579712 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579712 SCANS=691 63.463543 2379.360107 90.64267 2041.57373 92.413315 2501.671631 94.45903 2122.093994 104.016838 2624.513672 108.010101 2332.220459 126.022446 36508.613281 134.355576 2230.583984 199.148514 5275.095703 208.064911 12546.066406 209.132858 11703.265625 213.164368 5706.526367 220.825287 2477.442383 227.144272 12097.763672 227.180588 4470.850586 241.195709 3458.866699 294.807556 2598.030029 319.242828 22223.408203 337.253387 35787.628906 462.26767 28841.191406 END IONS BEGIN IONS TITLE=CCMSLIB00013579713 PEPMASS=498.291 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9912; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579713 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579713 SCANS=692 76.84803 2836.83374 76.851715 4878.478516 81.070526 4201.393555 95.085945 4220.867188 105.070427 4105.345215 107.085724 5361.874512 108.011406 6113.90918 119.085876 3047.166992 121.605202 2909.605957 126.022163 145179.296875 131.086166 3725.280029 137.023315 11339.922852 145.101166 6407.491699 147.117233 3825.101318 149.132874 3770.085449 151.112213 3031.409424 157.101578 5513.078125 159.116531 11841.537109 161.131989 4460.738281 171.116486 4405.542969 173.13266 3766.203369 181.100525 2987.759766 183.116547 3504.883545 194.081512 3348.111816 197.132141 3218.497314 199.147812 5533.282715 201.94696 2796.665283 208.064499 7181.040527 209.132919 8331.540039 211.147736 5744.868164 213.164642 6140.672852 226.12265 10850.402344 227.142502 8856.134766 227.178284 4161.043945 229.161591 3180.509033 237.163651 4842.018066 254.117249 8550.626953 298.665771 3451.180908 307.357086 3598.239014 307.388153 5389.565918 307.416016 5371.869629 309.255859 4271.496582 319.241638 15868.359375 330.703064 2872.284668 337.253021 40873.226562 355.261963 28021.261719 387.767761 4728.818359 427.313324 2523.925049 462.267731 44013.835938 480.213165 4839.901855 480.277588 59851.664062 END IONS BEGIN IONS TITLE=CCMSLIB00013579714 PEPMASS=498.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9949; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579714 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579714 SCANS=693 53.08934 1972.424072 54.458305 2387.726807 56.160591 2569.741455 59.782139 2358.325928 81.070282 2957.401367 85.064919 4383.849609 87.010399 2769.326416 93.069984 2794.115234 97.213745 2575.92749 98.147087 2842.565918 105.070076 3628.061768 107.08567 3835.692383 108.011688 3695.888184 113.623589 2536.579102 119.0858 5111.045898 121.101372 4995.246582 126.022118 153754.046875 130.984879 3262.999023 135.11673 3164.341309 145.101089 3313.364746 145.932877 3073.255859 147.116882 7607.907227 149.132858 3014.832031 159.117294 10103.202148 161.132782 6742.117188 173.13324 5394.484375 175.148544 3601.774414 185.133362 3870.706299 199.148941 3567.614746 208.064713 4929.873047 209.132065 4763.711914 213.164368 5273.831543 309.25705 5229.787598 319.242157 14130.614258 337.253326 24826.091797 355.263641 17377.208984 373.274506 8416.342773 462.269897 6211.838867 480.2771 12477.737305 END IONS BEGIN IONS TITLE=CCMSLIB00013579715 PEPMASS=498.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9991; sirius atomic difference: 2C, 3H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579715 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579715 SCANS=694 75.524033 2796.497559 75.570549 2677.476318 79.054886 4860.567871 81.070526 45790.84375 82.414879 2857.961914 85.652412 2677.869385 86.097084 23009.560547 87.508583 2605.864746 92.305771 3268.783203 93.069824 2861.611572 95.085915 8384.000977 105.070221 4643.258301 107.085945 6063.736816 108.011597 10720.952148 109.065132 35876.554688 109.10183 4770.286133 117.057877 3270.374756 118.065453 81180.234375 119.086128 4672.231934 121.101349 4090.27832 126.022209 193671.28125 130.065262 42773.191406 131.086014 3211.034424 135.08139 2958.11377 135.116318 3758.153809 137.023407 4516.478516 143.085037 3261.16748 144.044693 7011.782715 145.100906 7498.625 147.116684 6951.936523 149.132446 3641.626465 156.080582 12409.648438 157.101318 8037.099121 159.116791 17476.78125 161.132523 8623.889648 166.086807 3948.032715 168.080643 5121.556641 170.060074 67356.578125 171.068039 4026.715332 171.116394 6867.556152 173.132278 4492.380859 182.096817 8427.995117 183.102798 4374.73291 183.117905 4189.357422 184.076477 10070.74707 184.112427 4322.431152 185.132294 6867.019043 189.127686 3535.989502 193.088242 3478.484863 197.132919 4103.956055 198.12793 71591.90625 199.148743 11141.954102 204.138489 4526.456055 206.990829 3255.217285 208.064316 19001.164062 208.112503 36767.898438 209.132568 18883.699219 211.148071 9366.960938 212.070663 12316.785156 213.16394 9263.378906 215.179565 4386.979492 222.148636 4174.875488 223.148529 6476.04834 225.164597 5396.254883 226.122757 372623.78125 226.761902 2929.975586 227.143723 14796.373047 227.179092 9080.397461 229.158768 4270.738281 241.195709 4472.92041 245.18779 5005.012695 248.095856 4110.256836 254.117599 361917.625 255.149384 7143.944824 255.174515 6437.755859 267.149719 24455.345703 283.14447 3505.827393 304.128937 3760.190918 305.136902 5289.127441 311.139709 13918.003906 319.242004 33530.273438 321.196259 45058.605469 323.210724 8095.1875 337.252533 79440.3125 339.168549 5655.910645 339.205872 42961.8125 355.263336 37052.300781 367.202118 30054.890625 424.22168 11004.474609 452.288666 9298.675781 462.267456 82898.195312 480.278687 84034.492188 498.300842 28668.044922 524.400696 3957.861328 END IONS BEGIN IONS TITLE=CCMSLIB00013579716 PEPMASS=498.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 89.0268; sirius atomic difference: 2C, -1H, 7N, -2O; buddy atomic difference: 1C, 3H, 3N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579716 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579716 SCANS=695 53.03915 8129.724121 55.018505 9400.958008 55.055023 71744.789062 56.050121 13202.820312 57.07053 14132.650391 60.044945 10971.96582 60.08131 31179.783203 62.68441 7235.426758 67.054787 101155.507812 69.070396 45447.003906 70.065742 136118.328125 70.629616 8090.964355 70.633415 29559.595703 72.081131 26635.923828 74.060669 7856.29248 74.704605 6569.85498 75.026657 14179.742188 77.095482 7150.305664 79.054832 82428.9375 81.070404 131911.09375 82.065346 9005.786133 82.073654 7304.55127 83.049469 15650.678711 83.085983 15885.862305 84.0448 35682.285156 84.08123 91239.125 85.028267 6956.709473 85.065239 42028.015625 86.096878 134594.96875 87.099869 10389.112305 90.0373 26186.224609 90.055275 13997.172852 91.05452 92751.585938 92.364395 7442.479492 93.070183 103636.640625 95.049461 11534.290039 95.085953 140411.09375 97.065186 10613.717773 97.101418 8220.536133 98.060326 133307.78125 100.075943 15573.130859 104.107262 184189.1875 105.070198 141506.34375 105.110733 8251.049805 107.085732 148707.671875 108.011787 50727.332031 108.047974 305178.15625 109.065025 16218.643555 109.10144 66841.445312 110.071243 32285.421875 111.080574 14904.636719 116.070595 9075.217773 117.070076 35125.171875 119.085625 133268.046875 120.081261 23057.908203 120.088646 9409.131836 121.065002 11484.639648 121.101349 88895.117188 123.080544 38383.492188 123.116913 14577.548828 124.99987 33407.664062 125.095909 14621.160156 126.022011 548819.375 126.091324 16312.029297 128.0177 10731.641602 129.069931 13599.533203 129.102402 43855.550781 131.0858 86620.96875 132.088898 7324.630371 133.101105 108596.390625 135.080383 11596.201172 135.116882 48326.03125 136.074982 7958.577148 137.04541 8027.35498 137.05983 9197.283203 137.096558 9979.12793 143.085617 83185.429688 145.100891 120162.640625 147.080688 9771.137695 147.116486 76048.414062 149.132477 16218.777344 155.085449 11646.352539 156.092621 10171.597656 157.101196 125550.945312 158.105331 10998.564453 159.116592 124693.914062 160.121109 8815.681641 161.095871 11768.012695 161.131989 69265.828125 163.111694 13904.810547 163.147995 8451.786133 167.084732 7309.497559 169.100983 55074.355469 171.116776 102515.015625 172.784454 6636.738281 173.131805 55439.589844 174.136734 8486.337891 175.111526 9213.352539 175.148514 37912.101562 179.033691 7670.660645 181.101395 11971.994141 183.11647 73764.6875 184.072876 93196.164062 185.07634 11578.84375 185.094894 11522.405273 185.132401 106522.5 186.136047 11024.911133 187.111298 9097.283203 187.148071 44451.980469 189.126999 17159.550781 190.090393 8439.373047 191.143158 13542.554688 195.117035 11988.394531 196.12207 9960.09668 197.133011 53445.207031 199.148087 124147.632812 200.153427 7614.203125 201.126785 9344.420898 201.163727 30903.992188 203.142731 11173.067383 208.063385 73559.171875 209.13205 143092.25 210.136703 16124.588867 211.1483 69627.21875 213.127457 11099.743164 213.163422 90981.078125 215.143219 8810.573242 223.148331 48051.367188 225.164688 53376.585938 227.142197 103917.992188 227.17746 49781.601562 228.144958 9769.196289 229.158356 38418.71875 237.164078 36044.136719 239.178894 16092.442383 241.158997 13055.050781 241.194916 14981.236328 249.162521 8994.405273 251.090073 13391.294922 253.19426 30022.099609 255.174164 8983.666016 263.178864 28053.607422 277.194336 27542.515625 293.224579 16234.121094 295.205109 34150.140625 295.242065 38810.894531 309.219452 9734.916016 309.255829 16536.154297 315.048676 11863.148438 319.241913 180735.8125 320.244904 41590.871094 331.079559 36831.015625 337.25177 418974.8125 338.255768 85761.15625 355.262817 45502.085938 356.267731 9626.78418 366.172485 7324.510254 380.293549 174829.578125 381.297821 48217.691406 398.30484 74707.015625 399.30545 8256.40918 416.31427 11893.572266 426.281982 13295.866211 444.293243 250384.359375 445.295227 66986.335938 453.298035 10498.347656 462.260681 358196.34375 463.264496 103499.101562 464.271698 12654.298828 480.269501 83437.375 481.285217 15377.625977 495.797394 8673.793945 497.272705 46813.328125 498.28421 59382.550781 499.297821 57939.765625 500.316925 15031.125 END IONS BEGIN IONS TITLE=CCMSLIB00013579717 PEPMASS=498.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 89.0311; sirius atomic difference: 3C, 7H, 1N, 1S; buddy atomic difference: 3H, 5N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579717 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579717 SCANS=696 55.01852 43791.769531 55.054958 137113.484375 59.768475 9511.679688 60.045097 11367.175781 60.081276 8107.955078 66.62178 8524.366211 67.05484 141312.359375 67.058159 12217.683594 69.070381 48545.527344 69.605759 24161.404297 69.609863 68661.867188 70.065681 123102.570312 71.086121 8389.204102 72.044899 10601.902344 72.081253 61541.699219 75.026886 69681.070312 76.78109 8959.755859 79.054649 131656.984375 81.070305 238073.515625 82.065903 14136.762695 82.073982 9916.212891 83.049294 11204.94043 83.085922 63828.242188 84.044907 39846.855469 84.081139 124460.828125 85.029366 10744.981445 85.065201 48927.394531 86.060562 10671.292969 86.097023 130823.875 90.037514 109572.421875 91.054535 163870.90625 92.057846 12145.988281 93.070229 224876.765625 95.049278 11603.251953 95.085815 295404.71875 96.088882 8481.833008 97.064964 12734.485352 97.101479 14086.541016 98.060318 728921.875 99.063828 20407.412109 99.080925 10167.24707 100.076103 143538.078125 102.055237 10044.958984 104.107292 86199.179688 105.070038 286603.6875 105.07663 15708.777344 107.049065 12665.799805 107.085724 298074.84375 108.011711 46175.226562 108.047928 1643018.75 108.089355 21418.179688 109.051338 41995.644531 109.06514 16515.058594 109.101395 130271.34375 110.043839 38101.269531 110.071373 57492.871094 116.885284 9009.347656 117.07003 77150.53125 119.085678 276391.65625 120.080757 17799.902344 120.088676 11680.069336 121.101242 136301.53125 121.712692 8832.237305 123.080162 82034.648438 123.116837 19008.875 124.042717 13504.070312 124.999947 19681.732422 125.096199 53815.890625 126.021942 612699.8125 126.091446 148479.3125 127.025032 12919.266602 128.017029 9595.097656 129.070541 31281.738281 129.102402 39901.511719 130.07785 9061.44043 131.08551 180610.640625 132.089203 13540.498047 133.101135 205830.8125 135.079834 10766.318359 135.116638 104459.179688 137.096176 15673.260742 137.131775 9178.633789 141.070251 10678.986328 142.077896 14382.196289 143.085312 186721.640625 144.090012 16701.476562 145.100967 248074.21875 146.104324 38862.167969 147.116608 152591.28125 148.120056 35075.074219 149.095947 53371.691406 149.132767 36502.382812 151.111649 18245.214844 152.106873 13869.645508 155.08519 60386.792969 156.077225 10530.395508 156.092575 10186.519531 157.100922 263851.40625 158.104553 16280.662109 159.116623 273259.4375 160.119934 16232.260742 161.132767 98881.601562 163.110748 13698.584961 166.122772 17214.875 167.084595 10266.863281 169.101242 128317.726562 170.106415 13885.188477 171.116699 183075.578125 172.077881 10351.621094 172.12114 12754.342773 173.095718 11098.678711 173.132278 111608.84375 175.111832 42014.234375 175.147964 65641.914062 177.127457 16295.220703 179.085526 17878.257812 180.138306 19536.914062 181.10083 71643.320312 183.116562 170224.140625 184.07312 82596.414062 184.1203 10357.120117 185.076691 16348.544922 185.095047 20351.386719 185.132217 245012.203125 186.136017 22746.744141 187.111206 21504.404297 187.147583 102033.179688 189.127213 17715.134766 189.163406 41709.933594 190.089828 36673.171875 191.14325 13168.952148 194.109558 19355.132812 195.115646 75244.023438 196.124619 16070.907227 197.131775 108938.789062 198.137283 14824.289062 199.148071 228320.546875 200.151581 21693.501953 201.163956 84189.8125 203.143784 15222.753906 207.116409 14941.723633 208.063171 100264.992188 209.132126 390816.71875 210.135818 98928.804688 211.14798 199475.140625 212.152328 15074.204102 213.128571 16198.430664 213.163498 214048.3125 214.166504 38730.375 215.143173 13946.208008 215.180313 10977.913086 221.132019 19936.519531 223.147812 122804.054688 224.15303 14679.425781 225.1633 155134.40625 226.167267 22834.832031 227.143173 197429.125 227.178452 129139.226562 228.146774 23108.035156 228.183228 17143.292969 229.158844 66845.359375 235.148026 17183.132812 237.16362 92577.960938 239.178482 76023.59375 241.158447 59924.855469 241.194016 44422.0625 243.17392 50585.335938 249.163406 40557.808594 251.179916 21570.728516 253.195175 43045.675781 254.201584 10936.00293 255.173965 57754.824219 255.2108 9516.023438 263.17807 71606.9375 265.194458 23459.318359 270.183685 16600.041016 272.200653 13846.364258 277.194458 22591.431641 279.210724 16053.87207 281.189453 17160.09375 281.222107 10336.730469 291.210724 15086.035156 293.225342 73485.75 294.22995 17864.527344 295.205292 130846.9375 295.241547 196734.53125 296.211792 14622.713867 296.244965 42005.8125 309.222198 20191.179688 309.257599 42257.71875 319.24118 533495.8125 320.243958 157532.140625 326.245728 11382.775391 331.079956 44878.652344 335.236328 12083.250977 337.251648 1073252.875 338.254822 284448.5 339.258881 15328.719727 355.261993 48404.035156 356.265533 14021.863281 362.280975 16572.542969 363.288086 10726.095703 366.377533 10873.134766 378.281616 13475.446289 380.293915 1004954.6875 381.296997 253385.234375 382.3013 16440.787109 397.29129 10278.442383 398.304779 356279.28125 399.307129 86719.070312 416.31543 51240.636719 426.281647 95165.976562 427.283051 16467.378906 434.326294 15734.96582 444.292206 1304745.5 445.295288 365290.09375 446.294006 75165.625 462.263367 383351.84375 462.306946 304835.40625 463.266418 102202.25 463.31015 93098.882812 464.309174 13291.011719 479.303833 11029.803711 480.31842 245497.78125 481.313843 59135.203125 498.327454 123690.429688 499.327454 37714.171875 500.313507 14278.794922 END IONS BEGIN IONS TITLE=CCMSLIB00013579718 PEPMASS=498.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579718 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579718 SCANS=697 50.524071 2647.257812 50.902634 2479.741699 53.039249 3059.019531 55.018574 5137.569824 55.054943 41267.589844 56.050125 3628.922363 57.0341 11316.045898 57.07056 13816.878906 59.049721 3204.7771 60.045033 3363.348877 60.081505 4906.618164 62.060547 25059.515625 64.95414 2462.466797 67.054764 54635.699219 67.495659 2778.662354 69.070374 26817.898438 70.029251 2716.909424 70.065651 55073.40625 70.657341 13648.761719 70.660927 4144.332031 71.049751 3852.701172 71.08609 11037.329102 72.044785 2852.178467 72.081291 13324.395508 74.060432 2525.891602 79.054642 50842.273438 80.29705 2300.027588 81.07029 83947.328125 83.0494 4272.093262 83.085899 17355.503906 84.044937 12254.771484 84.081184 34723.148438 85.028915 3540.532227 85.065193 15386.208984 85.101601 2997.613525 86.096802 47760.003906 88.03965 18627.958984 90.055267 713277.8125 91.05423 51366.511719 91.058922 11256.048828 93.070183 67280.875 95.049294 13189.936523 95.085777 73352.804688 97.064781 4397.553711 97.101349 4641.16748 98.984306 20549.578125 99.0439 2706.923828 102.827896 2731.423096 104.107346 40138.152344 105.070038 87263.476562 105.110535 3476.625 105.899467 2406.125 106.049904 4660.366211 107.085655 67536.546875 107.81768 2778.727783 108.011658 24116.484375 109.064949 5420.797852 109.101227 43416.0625 110.071167 4127.425781 110.103508 2411.820557 111.044067 2685.503906 111.08078 3783.127686 112.111885 2562.33252 114.037178 2853.961426 115.054176 2505.841309 116.07119 2823.68335 117.069878 36097.03125 119.085495 70106.164062 120.080849 6502.192383 120.088989 5170.774902 121.101013 37099.65625 122.015366 3150.316406 123.044189 2807.43042 123.08017 6074.415039 123.116806 15273.603516 124.999702 12885.147461 125.299438 2766.623291 126.021866 266615.9375 127.024773 5224.908691 128.01767 3894.463135 129.054504 5588.366699 129.069855 13448.351562 129.102249 9597.99707 131.085419 43154.652344 132.089005 3056.473145 133.100998 56664.148438 135.080658 4226.691895 135.116821 26034.539062 136.061401 18846.349609 141.069458 3491.236328 142.077103 3867.77417 143.085358 40120.933594 145.100906 63739.828125 147.116516 40372.792969 149.096237 6571.966797 149.132874 12788.051758 155.010025 6279.562988 155.085083 19738.007812 156.091522 4855.688965 157.100861 68154.203125 158.104736 4188.307617 159.11647 72835.570312 160.119812 4060.721436 161.094894 3511.647705 161.13237 27962.042969 163.111755 3984.761719 163.147629 4348.375 164.038101 3033.135742 167.085129 3121.962402 169.100998 26707.785156 170.106216 3769.369141 171.116287 35486.585938 172.11972 4533.324707 173.095627 4425.502441 173.132233 31540.875 175.112 12502.649414 175.147644 11936.024414 177.127167 3948.763672 181.099991 6139.972168 182.106323 3208.505371 183.116562 38618.722656 184.072983 55528.347656 185.079361 2805.192871 185.096252 17025.726562 185.132263 53756.109375 186.135544 3879.543213 187.111877 4367.76416 187.148483 22463.894531 188.151382 2724.080078 189.12674 5199.853027 189.16362 5408.818848 194.107925 3818.427002 195.116409 6794.359375 197.132324 27388.050781 198.051453 3535.941162 199.147797 54749.808594 200.150909 11837.989258 201.164124 20807.044922 208.063477 47130.417969 209.132019 75818.257812 210.136719 11393.269531 211.148102 22215.117188 213.1633 43846.78125 214.167343 5414.449707 215.142456 3728.743408 215.178635 12082.373047 216.062714 6267.338379 223.148026 12119.879883 225.163849 21911.625 227.142807 47100.367188 227.178619 24103.5625 228.145493 5162.295898 229.157043 13870.682617 235.147507 4371.092285 237.162918 6719.896973 239.178818 14717.082031 241.157776 3826.86499 241.194519 16719.3125 242.245682 2632.332764 243.173523 6101.427734 243.209564 3980.535645 248.094086 3954.323486 253.195267 5758.570801 254.201752 5021.291016 255.210281 4270.79834 263.179626 6660.286621 267.210297 16548.451172 285.221313 19540.507812 293.102295 3093.608887 293.22525 4859.342773 295.207306 6652.79248 295.240784 4799.756348 309.255219 3282.133301 313.274719 23599.628906 314.276031 2968.864258 319.241089 59777.574219 320.244446 16896.050781 337.251526 166214.46875 338.254425 34800.617188 339.267181 11360.520508 352.156586 6947.46582 354.170929 4577.242676 355.262451 54667.714844 356.265625 13427.277344 359.256775 41472.183594 373.272308 26843.828125 374.275513 5352.19873 439.225098 4017.767578 462.266205 292908.71875 463.203033 3920.953125 463.269714 82412.585938 464.280823 61137.015625 479.264832 3024.141846 480.274536 25797.130859 481.286011 5032.183594 497.222137 5734.48584 498.346649 30524.419922 499.23999 14367.357422 499.349121 17610.517578 END IONS BEGIN IONS TITLE=CCMSLIB00013579719 PEPMASS=498.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Tetrahydroxylated bile acid (delta mass 73.0502; buddy atomic difference: 5C, 3H, 3N, -2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579719 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579719 SCANS=698 55.054886 2576.407471 57.55135 1179.027466 62.489822 1008.381042 67.054779 6460.600098 69.070267 5705.720703 70.065521 1524.444458 70.351402 1113.037354 72.0812 1415.154907 75.026573 109432.445312 75.853058 1157.025757 76.025688 1207.41687 76.029907 2098.606201 77.930611 1048.790771 79.05468 3087.043213 81.070076 24543.880859 83.049393 1300.009521 83.085655 5700.353516 85.064941 9756.820312 91.054077 2508.052002 92.05294 35069.835938 93.069794 13555.805664 95.049561 1370.339722 95.08551 25918.34375 97.064812 8303.206055 98.060043 1977.721924 99.08033 2086.039307 101.05999 1500.442627 105.070023 9672.260742 106.073753 1634.238159 107.085434 24860.466797 108.088547 2232.418457 109.06459 2954.422852 109.10128 20876.806641 110.104568 2137.001953 111.080406 6439.980957 113.096085 10080.541992 117.069984 1741.625366 119.085503 16558.226562 120.081123 1385.365723 121.065018 2973.233643 121.101196 19103.445312 123.080444 8296.613281 123.116699 11782.570312 125.059547 1508.714478 125.096169 3170.30542 126.022011 20820.371094 126.091507 2731.032959 127.07518 2569.603027 127.112175 1450.807007 129.091461 1734.794556 131.085159 9992.701172 133.10144 15014.688477 135.080551 2965.285889 135.11673 15125.719727 137.096024 2836.779297 137.132446 3008.832764 139.075089 2673.962402 139.111115 1520.752075 143.085449 7740.34668 145.101196 19582.646484 146.104416 1722.026733 147.080048 2050.164551 147.116791 20406.238281 148.075821 19051.818359 149.096069 6330.549316 149.132874 11543.245117 151.075714 1818.448975 151.111481 2273.006592 153.091537 1512.022217 155.085556 5610.655273 157.101028 19470.382812 158.104553 1784.84668 159.117096 29784.28125 160.120163 3088.094238 161.095978 6689.019531 161.132721 17640.298828 162.135468 2618.86792 163.112396 2341.453369 163.148605 2832.608154 165.090149 1408.050293 165.127274 2267.373535 167.107376 1683.181152 169.1017 8009.066406 169.122055 1439.579468 171.116745 14211.185547 173.096313 2297.996094 173.132355 15532.72168 174.094833 7255.608887 175.111984 7656.968262 175.148087 9536.447266 177.127457 2435.875244 179.106873 2604.196289 180.101776 10119.900391 181.10173 2516.266113 182.10405 1266.954834 183.116714 12320.710938 184.040878 1508.139648 184.120132 1584.656494 185.132355 23234.347656 186.135498 1692.189697 187.111328 2157.932373 187.147964 7841.214844 189.091309 1336.049927 189.12706 2930.842773 189.163849 3136.074951 190.051147 1412.436157 191.107422 1598.522339 191.143463 2179.650879 195.116653 6947.828125 197.132248 13735.011719 198.135513 1722.784546 199.11174 2026.69043 199.148468 15171.1875 200.150986 1899.918457 201.127304 2578.23999 201.163757 6863.3125 203.143799 2538.081055 203.178864 2291.24292 205.122421 1754.260254 207.117279 1842.77356 208.064194 1979.123413 209.115295 2173.233887 209.132858 31691.441406 210.136597 5858.537109 211.148315 18463.478516 212.152145 1779.275269 213.127701 2934.682617 213.163864 15747.598633 215.14325 5268.891602 215.178802 4425.549316 217.15918 1860.229126 221.133148 2176.956055 223.148331 12303.916016 224.154053 1393.28418 225.163391 10274.683594 227.143478 17297.716797 227.179428 8039.48877 228.146484 1805.626587 229.158615 7364.616699 229.194656 2206.362793 235.147644 7529.900391 237.163986 6317.111328 239.14328 1836.640015 239.179581 6591.919434 240.145264 1347.996704 241.158951 2867.820068 241.194168 1980.213013 243.173447 2026.484863 249.163757 9506.635742 250.167694 1962.182007 251.179047 11195.943359 252.184525 2824.730713 253.158615 6949.354492 253.195206 7619.67041 255.178543 4158.504883 255.210403 56466.019531 255.236115 2027.132324 256.213562 12388.205078 257.189789 1466.293823 261.164398 1601.56897 263.180634 2551.537354 265.156342 1749.193481 267.174408 8660.427734 267.210022 1781.658203 268.176849 1789.273071 269.189209 7217.846191 270.190552 1998.630371 271.171021 1564.041504 271.203674 1722.608032 273.123108 5419.577148 275.178802 2284.987793 277.193695 2373.049805 279.210785 7871.549316 280.210907 1662.404785 281.191681 1982.130249 281.224792 2586.100342 282.193665 1461.460571 285.184448 4984.499023 285.221558 1397.210693 291.210632 2497.861328 293.189148 2774.523438 293.223633 1511.698486 295.205658 5273.565918 295.241211 3118.345215 297.220459 9770.188477 298.224396 1806.734375 308.206573 1912.885254 309.222351 3061.753662 309.256012 20190.464844 310.259888 2481.7771 315.231354 1741.046631 317.225525 14626.046875 318.189301 2038.938843 318.227692 2534.269287 319.241852 12238.77832 320.246979 1835.734253 323.200653 1689.123169 327.266876 2146.182617 333.143738 18626.537109 334.148834 2103.658936 335.236725 33231.363281 336.239655 7527.833008 337.252472 26334.289062 338.256439 7557.753418 353.246948 8365.673828 363.267609 2728.522949 373.249268 5356.283203 378.280182 2890.721924 381.278992 10444.712891 391.262207 15150.225586 392.265747 5512.223633 399.29071 5277.995117 409.272766 52073.863281 409.320923 2051.743408 410.277069 14852.28125 426.280396 33291.738281 427.283691 77231.601562 428.286041 20237.886719 444.29303 18532.158203 445.29425 77234.59375 446.298798 15096.084961 447.349701 3197.569092 455.280029 11699.991211 461.290466 1960.463379 462.265198 26991.828125 463.274292 8237.696289 481.291321 2539.862549 497.320618 8635.740234 498.35553 12646.304688 499.199066 1588.51123 499.305481 25341.828125 END IONS BEGIN IONS TITLE=CCMSLIB00013579720 PEPMASS=505.363 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Ornithine-gMCA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579720 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579720 SCANS=699 75.443672 2347.357666 81.070503 2791.386719 87.055321 7437.582031 92.285423 2703.55542 93.069824 3062.202881 97.076073 4305.548828 99.006401 2645.480957 105.069962 4118.469727 107.085632 4383.810059 107.262512 2639.853027 115.08667 318680.53125 119.086029 3012.441406 123.117065 2787.939941 133.060669 7418.942871 135.116898 3525.538818 145.101486 4663.471191 147.11705 8810.089844 149.132523 2813.912842 157.101639 4200.74707 159.117188 13552.415039 161.133041 13593.649414 164.920517 3280.564697 173.13237 3809.371582 175.147491 3638.388916 185.132172 4049.756592 199.148621 2798.026611 201.128708 3225.102783 209.132278 6163.57959 213.129517 2953.039307 213.163788 5826.368652 223.147873 5175.575195 225.16423 4070.936768 227.143631 4446.169922 231.059189 2857.028809 237.162476 3830.026123 309.258514 3737.235107 319.242126 22349.470703 337.25238 42593.328125 355.261353 13102.904297 451.292023 11725.393555 451.339844 6771.89502 469.350494 52770.878906 486.05368 3438.098145 487.354736 57571.722656 505.364105 66793.507812 END IONS BEGIN IONS TITLE=CCMSLIB00013579721 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9948; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579721 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579721 SCANS=700 58.32053 990.781189 58.7784 996.202087 70.065498 5277.443848 72.081017 2073.378418 81.069977 1572.89502 86.096771 11373.708984 95.085632 2532.703857 102.806664 1294.661499 103.651878 1239.664673 105.070541 2159.630859 107.085526 2950.300537 108.04821 5743.615234 110.07148 1530.304932 119.086121 1311.125244 120.080833 3013.948486 121.101379 1792.161377 123.081093 1522.633179 126.022057 25665.896484 131.085648 1868.033081 133.101624 2398.044678 145.101288 3129.636719 147.116562 2444.214355 157.101227 2387.946289 159.11702 4963.455566 161.133102 1553.854614 183.117096 1472.489868 184.073654 2600.142822 185.133316 1993.635254 197.13356 1955.981079 199.148209 2386.06958 208.0634 9311.116211 209.133484 6198.086914 211.148346 3158.279785 213.164139 2650.919678 219.335861 1455.686401 227.143494 2869.200928 227.179611 2678.034424 241.195419 2181.51123 251.18013 1728.752563 253.194916 1889.450195 273.184845 2042.153687 319.242126 8430.308594 337.253143 17764.208984 398.305908 1998.435791 427.289581 1798.049072 447.350372 1391.455078 462.265167 18033.570312 497.301666 1639.590454 506.318146 1441.116333 END IONS BEGIN IONS TITLE=CCMSLIB00013579722 PEPMASS=506.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Pro-CA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579722 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579722 SCANS=701 79.05455 8770.774414 81.070175 31286.171875 83.085739 11846.094727 85.064896 17919.224609 91.054337 8963.209961 93.070168 24596.318359 95.085587 34020.917969 105.070152 37629.632812 107.085693 51581.492188 109.10141 27975.013672 114.055237 54358.125 116.070755 2017694.125 117.070114 10600.640625 119.085587 35827.390625 121.101242 32533.558594 123.080917 17678.158203 123.117027 16383.357422 124.075806 10076.250977 125.096344 7510.793457 129.070312 4297.890625 130.047195 4806.638184 131.085693 37254.160156 133.101227 42662.128906 135.116943 25411.546875 137.09642 6574.318359 137.163498 3981.697754 143.08577 25812.236328 145.101044 52029.546875 147.117081 44479.21875 149.096237 8933.016602 149.132462 12167.257812 152.106842 29320.998047 154.085922 26369.587891 155.085693 8868.966797 157.101685 44901.011719 159.116943 74267.851562 161.132584 34048.425781 163.112167 4599.848145 163.148682 7076.642578 165.126709 5453.84375 169.100937 19280.808594 170.081299 22952.820312 171.117279 43383.0625 173.132645 34900.328125 175.112137 14438.663086 175.148483 15185.459961 177.127518 15333.265625 181.101273 9476.274414 183.11705 22497.576172 184.096832 5507.114746 185.095795 5651.226074 185.132736 45982.816406 187.112198 20523.111328 187.148361 32930.371094 189.127319 10874.611328 189.163727 10340.300781 191.142349 7361.316406 195.116806 9240.294922 197.13295 19046.703125 198.11264 512727.9375 199.148331 112285.210938 201.12735 5366.735352 201.164246 44935.78125 203.143158 12130.69043 209.132843 157928.5625 211.148407 41834.648438 212.12822 28328.892578 213.128311 10194.618164 213.164032 207405.234375 215.143509 13821.926758 215.180069 19042.992188 217.159225 11282.976562 223.148529 37214.769531 224.127625 34836.074219 225.164246 43389.859375 226.144318 15929.270508 227.143906 137672.65625 227.179352 161341.09375 229.159332 32098.759766 231.173996 19912.259766 235.148041 8754.730469 235.416977 4292.139648 237.164429 32402.330078 238.144379 67834.40625 239.180344 31643.224609 240.16069 19227.896484 241.159378 24771.160156 241.195419 84382.960938 243.174484 19955.474609 245.19017 20760.267578 249.164627 12171.088867 250.143463 21536.744141 251.179718 10462.516602 252.159531 42154.613281 253.159225 6944.635254 253.195526 13655.202148 254.174606 9443.347656 255.174332 30073.382812 255.21138 4543.164551 257.188385 5967.276367 263.179871 27424.705078 264.160675 18573.876953 265.195099 6338.897461 266.175446 9188.830078 267.174103 7932.147461 277.195221 19252.556641 278.176239 13153.830078 279.210602 8973.236328 281.190735 13360.069336 283.241577 9956.15332 290.176056 16258.191406 291.211395 6223.415527 292.191864 9475.835938 293.226074 25640.056641 295.20639 26239.050781 295.242554 109562.703125 304.192688 14033.081055 306.208374 5757.785645 309.221619 10287.719727 309.257629 20239.574219 318.207092 12475.263672 319.242493 289284.96875 330.207703 4658.838867 332.221893 7553.304199 337.253021 615308.1875 342.206451 16960.662109 344.22226 23806.230469 346.239594 8484.664062 355.264587 21504.611328 356.220947 9261.03418 358.239563 17351.542969 370.242157 6519.93457 372.251038 5860.009277 398.270203 8474.624023 406.311584 43538.4375 410.267975 8827.243164 434.305786 6000.32959 452.316559 2338387.75 470.327179 528366.125 476.727448 7492.756348 488.33783 167748.328125 506.349365 37964.09375 END IONS BEGIN IONS TITLE=CCMSLIB00013579723 PEPMASS=508.275 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 98.9802; sirius atomic difference: -1C, 1H, 1N, 6O; buddy atomic difference: 3C, 1H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579723 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579723 SCANS=702 54.354572 1269.905029 55.054714 19146.765625 56.050049 2177.399658 57.033978 3556.329346 57.070438 3368.47583 58.041725 1936.36084 59.049633 2038.776367 61.028854 2169.855225 64.482109 1200.141968 67.05455 31833.310547 69.0336 2992.016602 69.070198 16727.796875 70.065407 15242.642578 71.049362 12763.989258 71.085831 2430.881104 72.081116 8030.243652 73.028763 8674.708984 79.054497 25260.044922 81.03376 6513.446289 81.070053 41818.832031 82.07373 1981.259766 83.049301 537282.5 83.085594 9241.305664 84.052567 11035.629883 84.080978 7798.606445 85.028572 6496.780762 85.06485 15837.621094 86.096581 14757.489258 87.044136 14168.495117 87.100021 1395.002319 89.05983 49505.832031 91.054276 30588.199219 93.069908 35756.722656 95.04924 8372.371094 95.085594 69265.335938 97.064865 23585.326172 97.101463 3364.72998 99.043968 2468.636475 99.08046 10555.058594 100.075714 244600.453125 101.059868 24908.113281 101.079185 1912.729614 102.067352 1944.863403 103.039047 2376.549561 105.069916 35839.71875 107.085655 34554.488281 109.064857 32070.646484 109.101341 22430.484375 110.071472 2076.006104 110.104195 1857.984985 111.05761 1521.812988 111.080353 24657.544922 113.059639 2379.889404 113.096176 2786.001953 115.075966 3177.455811 116.07048 9709.452148 117.06987 45456.40625 118.086281 79410.125 119.085556 41164.265625 120.065681 2106.231689 120.080956 6105.045898 121.065018 3354.118164 121.101273 28368.302734 123.080711 6372.902344 123.116844 8995.948242 123.969177 1481.208252 125.096092 5924.918457 127.112244 1713.481567 129.054443 2086.712646 129.069748 3802.499512 129.102142 2477.505127 130.086243 2689.128418 131.070587 2233.497803 131.085556 76223.9375 131.095474 2553.824219 132.089203 2844.61499 133.006805 1651.812744 133.085892 15986.945312 133.101196 28557.146484 135.080505 18107.023438 135.116852 13833.18457 137.096161 12584.545898 137.133026 1864.384399 139.112122 1894.687378 141.091003 2836.973633 143.070312 28240.544922 143.085602 3879.150146 144.093307 1866.46875 145.101151 63622.246094 146.105164 2147.485107 147.116913 78172.640625 147.128189 3259.827881 148.120239 3410.953857 149.096298 10562.087891 149.132431 13730.023438 150.135681 1932.417358 151.018265 2546.820312 151.07547 1986.46875 151.111923 3489.65918 153.12793 2620.884033 156.102493 2527.89917 157.101486 9993.702148 159.116745 15571.333008 161.132401 16144.390625 163.112061 6096.494629 163.147736 12178.110352 164.92131 2017.466675 165.091125 7430.77832 169.101074 2478.91748 171.102524 2314.822754 171.116974 8204.40332 173.132599 74598.914062 174.136154 2273.053223 175.09729 1683.73877 175.112091 2772.657959 175.148407 2916.245605 177.113129 3607.945801 183.116486 3549.54834 185.133301 9486.638672 186.133621 1640.094727 187.111313 3772.922852 187.148224 7167.604004 189.12738 3473.895996 190.131699 1787.932495 191.143082 189512.21875 192.14679 9950.459961 195.118851 2245.127441 197.132629 6322.287598 199.13269 2899.955078 199.148895 14507.942383 200.128159 37556.613281 201.164429 3042.639893 203.106903 1870.32019 203.142914 2091.433838 205.122513 2072.219482 209.132935 22542.582031 209.151794 4258.112305 211.148682 7084.324707 213.126236 1933.052368 213.164291 23315.910156 215.14325 2315.923584 215.181152 1930.719971 221.154617 1588.958008 223.149017 6823.705078 225.164536 5951.049316 227.143555 20630.921875 227.179611 15758.902344 227.200592 2555.290527 229.159821 3409.214844 233.154175 3802.355225 237.164688 1961.411255 239.180511 3389.460205 240.158661 2036.601318 241.157669 3060.006348 241.195312 7065.256836 243.175232 2728.367676 247.170319 6940.76416 251.163391 20032.554688 253.19548 2913.458496 255.174133 3135.921143 266.177185 1773.221313 279.231812 17061.742188 293.181152 1717.29248 293.225372 2756.69043 295.206818 2353.337402 295.242432 6384.48291 297.242981 2315.386963 309.25827 2463.625732 311.184448 14002.944336 319.241333 28104.630859 337.252167 59103.222656 337.28952 2786.251221 338.25592 2141.425537 371.207916 16563.013672 389.193481 3478.160889 436.319397 2144.271484 444.171906 2238.000732 447.347443 17390.916016 448.350403 3129.804688 449.221649 2634.559082 454.331848 151284.125 455.335327 9648.353516 472.341553 42779.488281 490.292694 1848.513672 490.353455 13734.907227 507.293823 7271.25293 508.355103 3627.885986 509.243591 7959.026367 523.386536 1760.619629 END IONS BEGIN IONS TITLE=CCMSLIB00013579724 PEPMASS=508.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 99.0663; sirius atomic difference: 5C, 9H, 1N, 1O; buddy atomic difference: 5C, 9H, 1N, 1O; spectral library match to CCMSLIB00006582294, Val-CA; putative explanation: valine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579724 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579724 SCANS=703 51.224022 6182.172852 55.055042 9369.938477 56.049816 35950.171875 56.576962 7077.138672 56.738594 6501.858887 76.52877 6510.334961 81.069847 14598.524414 83.085716 10002.803711 85.064735 47742.007812 92.185425 10079.500977 93.069901 18887.576172 93.501503 8369.040039 95.085426 35619.476562 98.059944 8424.842773 100.075546 3854727.25 101.059685 186678.046875 105.069702 15702.575195 107.085388 72889.992188 109.100937 42137.503906 116.070198 68811.882812 118.086128 1602788.625 119.085213 35682.152344 121.100899 48719.605469 123.08017 14318.352539 123.116837 33157.652344 125.095947 13288.139648 131.085327 37930.511719 133.100891 45555.519531 135.080765 9236.279297 135.116989 37490.859375 137.095337 9167.557617 143.085571 15594.931641 145.101044 86654.28125 147.116257 81074.898438 149.096329 13640.728516 149.132874 13892.553711 154.085907 31300.066406 156.101791 35837.730469 157.101028 42708.378906 159.11673 137809.390625 161.132401 81651.890625 163.11142 15881.449219 163.147751 10196.305664 165.127533 9080.02832 171.116531 37629.925781 172.096207 13321.080078 173.132538 51236.960938 175.111771 18118.216797 175.148117 42084.691406 177.12735 17619.582031 183.115997 33291.328125 183.706894 9212.484375 185.131989 66243.789062 187.111328 15986.616211 187.147888 44960.128906 189.126831 13193.683594 189.163498 12673.241211 191.143509 10337.591797 195.116547 14115.402344 197.132355 55785.167969 199.147964 184556.5 200.127792 901534.3125 201.126602 11586.974609 201.162811 89915.0 203.142349 15498.485352 209.132172 389957.59375 211.148163 78208.859375 213.163467 364595.84375 214.143295 47204.488281 215.179657 56674.929688 217.158493 10594.00293 223.147919 71474.84375 225.163696 104485.226562 226.142715 40279.882812 227.14299 345586.09375 227.178665 345406.125 228.159256 17092.707031 229.158417 65918.796875 231.17366 46565.765625 237.163696 67489.554688 239.178345 41149.46875 240.159561 138928.375 241.158905 90747.507812 241.194611 193540.625 242.174973 30019.460938 243.173767 80500.640625 245.189911 36997.445312 249.160904 12262.84668 251.179062 16661.574219 252.159439 47620.148438 253.194092 36521.902344 254.174423 77467.351562 255.173584 69956.90625 255.211899 9017.943359 263.177551 13181.582031 266.174591 49379.332031 267.17218 10460.898438 269.188568 12207.152344 277.195312 18959.851562 279.211487 14221.09375 280.189972 38395.203125 281.191101 15108.166992 281.221771 9439.592773 292.189148 14861.59668 293.225922 91365.859375 294.205231 32926.394531 295.204895 61938.359375 295.241333 126503.179688 306.206055 35032.519531 308.220428 12581.762695 309.221954 13779.813477 309.256287 49423.679688 311.241241 8402.941406 319.241394 788775.8125 320.221924 34642.050781 334.237305 14110.731445 337.251831 1770607.0 344.223083 16803.183594 346.236359 47572.304688 348.253845 15044.80957 355.264038 18299.621094 358.236664 14272.25 360.251556 50406.71875 374.267731 9012.428711 400.286072 11021.280273 436.321259 133960.234375 447.346832 13913.654297 454.330658 2611847.75 472.341309 185731.609375 490.352325 13767.779297 END IONS BEGIN IONS TITLE=CCMSLIB00013579725 PEPMASS=510.342 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 101.0477; sirius atomic difference: 4C, 7H, 1N, 2O; buddy atomic difference: 4C, 7H, 1N, 2O; spectral library match to CCMSLIB00006583978, Thr-CA; putative explanation: threonine) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579725 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579725 SCANS=704 55.018497 1718.878418 55.054684 18412.488281 56.049904 90866.242188 57.033978 3725.90918 57.07032 3507.12915 58.065559 3603.097412 58.21056 1577.960449 59.049522 3373.537354 60.081173 2319.1604 67.015976 2329.719482 67.054512 32820.8125 69.070076 15197.166016 71.049416 4540.021484 73.028648 14124.740234 73.065025 2554.187256 74.060242 371952.59375 74.097099 2056.170166 75.063675 3238.543945 79.054436 26027.480469 80.054283 3053.226318 81.069969 78557.234375 81.074471 3510.230225 83.049438 7398.169434 83.085716 18571.142578 84.044464 4768.540527 84.080734 2826.436768 85.028419 47342.480469 85.064842 71742.109375 86.096649 2504.813477 87.044067 19842.898438 89.059708 91142.085938 90.062935 2307.847412 91.054169 24701.900391 93.069817 67657.3125 95.08548 88944.476562 97.064636 9011.25 97.101021 16658.142578 99.044235 3323.493896 99.080536 7942.924805 102.054924 497790.84375 103.05835 4238.033203 105.069862 67147.820312 106.073219 2621.945801 107.078209 4244.047852 107.085464 104859.257812 107.092514 4439.651855 108.088684 2810.081055 109.064651 4222.875488 109.101135 58457.53125 110.059738 2043.965698 111.080528 14131.286133 111.117226 2204.040283 117.06971 24073.494141 118.049644 2245.159424 119.085533 64182.261719 120.065491 1502928.75 121.068901 24048.845703 121.076065 3041.340576 121.101089 56286.160156 121.577698 2282.325928 122.104408 2053.422852 123.080429 35440.285156 123.116692 24260.5625 124.081375 2018.755615 125.096062 33465.960938 127.075188 2835.995117 128.070755 2202.478271 129.069824 8014.208984 130.08606 2915.562744 131.085464 49129.757812 132.089737 2230.494385 133.085968 29864.832031 133.10112 70453.132812 134.104218 2400.252441 135.080627 9559.375 135.116653 48487.277344 136.120224 3016.405273 137.096313 16279.719727 137.131622 2446.938721 138.091568 8075.740723 141.06929 3458.888428 143.085373 36001.449219 144.066116 2151.809082 144.102356 3289.258789 145.101105 82443.804688 146.10495 2790.491943 147.11676 67234.296875 148.119949 2660.862793 149.096176 19266.330078 149.132812 18887.529297 149.142746 1987.762817 151.111847 12850.857422 155.085526 22749.474609 156.06546 25016.259766 156.10228 17786.972656 157.101257 74231.914062 158.081314 28394.947266 158.10437 2292.091797 159.116821 113222.890625 160.120987 3543.607178 161.096405 6757.258789 161.132584 48194.226562 163.110901 16804.369141 163.1483 3809.550049 165.127197 8732.362305 167.085541 4219.429199 169.100891 37253.097656 171.116745 64355.933594 172.120407 2599.267334 173.096085 10361.486328 173.132523 44933.203125 174.075958 3084.526123 175.111588 27614.369141 175.147903 26654.818359 176.150879 2603.38623 177.097488 2229.148682 177.112106 12909.816406 177.127548 19073.292969 181.100754 17015.757812 183.116821 42747.808594 184.096786 20855.208984 185.096802 10565.49707 185.132401 65009.832031 186.136444 2080.042969 187.111801 26011.90625 187.148102 39468.839844 188.116562 2205.179932 189.127457 27795.960938 189.163681 16174.769531 191.142899 8291.831055 195.116638 21378.140625 196.123291 2373.851074 197.116165 2318.098145 197.13266 44202.332031 198.137222 3300.202393 199.110825 3090.235352 199.131363 4670.254883 199.148056 124107.195312 200.15239 8722.921875 201.127426 9025.488281 201.163834 44177.476562 202.10733 172935.015625 203.111343 3782.27124 203.143326 20959.310547 203.180328 2378.22876 207.117493 3251.481445 209.132462 371939.46875 210.136032 23858.548828 211.148178 93054.164062 212.15126 3588.521484 213.127777 10407.668945 213.163681 193519.6875 214.166504 16218.567383 215.127182 7694.708008 215.143707 10979.90332 215.17955 34798.628906 216.122635 2348.203857 217.159164 9875.555664 221.134064 4212.907227 223.148178 69313.984375 224.150421 3171.630127 224.483536 1982.039062 225.163864 90401.3125 226.168228 3589.530273 227.143311 243939.265625 227.178558 115713.65625 228.123062 9988.598633 228.146576 16764.367188 228.182159 9508.023438 229.126007 2941.062012 229.134094 2832.141846 229.158401 61274.605469 230.139771 3438.962158 231.173798 17412.740234 235.147278 16298.442383 237.163605 64015.808594 238.167191 2726.854004 239.148285 2381.047363 239.15332 2734.939941 239.179214 39789.632812 240.183243 2940.398193 241.158768 50456.769531 241.194839 58587.347656 242.138397 24528.617188 242.199066 3957.117432 243.174133 44348.027344 244.177734 2967.061279 245.18927 15084.760742 249.16304 20657.447266 250.168045 2292.035645 251.137161 10252.214844 251.179504 25440.253906 252.185989 2789.15332 253.159576 3244.745117 253.195206 29729.685547 254.139267 9419.483398 254.203186 3326.501465 255.174057 61656.601562 255.210434 6837.043457 256.154297 7760.750977 256.178772 2659.665283 257.190735 9684.387695 263.178986 37314.085938 265.19519 11588.005859 267.174286 7909.005859 267.209808 7961.238281 268.153381 9109.869141 269.190063 14161.551758 273.150177 22593.808594 273.650787 2694.302979 277.194275 32762.179688 279.210327 15184.459961 281.189423 24122.189453 281.224762 11631.966797 283.204651 3529.342773 283.241333 2448.255859 291.209351 8817.836914 293.226257 43698.367188 294.169525 9115.989258 294.230011 7928.605957 295.163574 39179.632812 295.205139 74132.296875 295.241608 59184.140625 295.663879 7065.493164 296.211243 4280.495117 296.244812 3142.418213 309.220978 15569.077148 309.257172 33605.597656 310.261505 3330.082275 317.176361 46414.542969 317.678375 4522.537109 319.241669 464657.1875 320.245331 51773.382812 322.204163 2166.938477 331.190369 2930.005371 335.23761 2313.928711 337.252228 895115.25 338.255493 111757.78125 339.18924 32439.160156 339.692505 4887.196777 346.200684 3230.57373 348.215454 3622.763916 355.263 34288.386719 356.267059 4317.980469 361.201752 17535.748047 362.233643 4169.914551 383.21701 3660.855957 394.214142 4576.344238 410.21759 2048.459717 410.305054 4434.991211 411.220337 4004.07373 412.223602 11992.202148 413.30423 2604.233154 414.264374 3063.205811 438.299683 37050.542969 447.346191 20444.494141 448.349854 3609.950928 456.31073 776056.5625 457.314484 113037.703125 463.242096 3909.08252 464.244385 3237.284912 474.321442 123081.734375 475.324371 19894.115234 481.249939 21069.707031 482.252136 22162.322266 492.331207 12198.737305 499.257416 3371.50708 511.284637 20898.677734 END IONS BEGIN IONS TITLE=CCMSLIB00013579726 PEPMASS=510.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579726 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579726 SCANS=705 52.445972 1320.214478 52.77169 1653.797363 53.579399 1290.249634 55.054638 7667.5 55.900726 1464.579468 56.049908 28776.242188 57.070347 2194.286621 58.041748 2908.839355 59.049549 4040.967773 59.800064 1337.53772 60.044739 1514.132446 67.015755 3884.746582 67.05452 17048.664062 69.033783 2427.178955 69.070297 12506.550781 70.0289 1635.439941 70.06543 33778.035156 71.049347 46911.632812 71.068733 1552.892822 72.052589 2593.712891 72.081017 9777.908203 73.028702 23618.398438 73.064995 10384.431641 74.060265 79781.09375 75.063599 1830.743286 76.061607 1862.643433 79.054405 10410.113281 80.054474 13622.805664 81.033676 2646.768066 81.070061 36874.53125 81.258835 1827.699219 82.065277 2058.393311 83.049187 3718.189697 83.085648 9330.086914 84.044495 2474.364502 84.080902 28315.115234 85.028877 1469.18042 85.06498 17035.0625 86.096481 25794.861328 87.044128 42262.195312 88.075638 1689.53833 88.216431 1497.94043 89.059731 104918.273438 90.054817 9224.529297 90.062981 7341.641113 91.054161 7050.376953 93.069801 21095.990234 95.049026 3811.406982 95.085548 36321.386719 97.064766 8140.254883 97.101143 2156.589355 99.080147 6643.244629 100.021423 1851.677612 102.054939 115390.070312 102.067413 10598.307617 103.038887 14413.511719 103.058334 3733.805908 104.070473 2808.633301 105.06974 19864.300781 107.085449 30634.613281 108.08857 2063.03418 109.027855 1688.80603 109.064453 4145.777344 109.101196 28133.527344 110.071388 11648.091797 110.104591 2328.766357 111.042831 1527.062378 111.080818 2796.314941 112.07563 1665.130249 113.059357 3078.959717 113.096016 2026.67749 115.075645 6382.729004 115.084389 1521.088501 116.070496 3311.079834 117.069992 3066.515137 117.090736 2831.400879 119.08567 20261.396484 120.065521 305009.34375 120.080292 12266.413086 121.069115 3474.361084 121.101204 27868.888672 122.104416 1707.879272 122.387619 2064.778076 123.080269 12169.334961 123.117004 13045.321289 124.075699 8083.291504 125.096169 12748.868164 126.091278 1922.152832 127.075539 2035.66748 128.070618 10905.43457 129.069366 1960.369141 129.10228 3894.17749 130.086349 5658.503906 131.070374 8531.651367 131.085464 14407.129883 132.102219 1764.77832 133.085907 64191.855469 133.100769 23882.128906 134.088913 3885.413086 135.080276 7119.589355 135.116623 20332.564453 136.075562 19404.576172 137.061722 2901.080811 137.096191 8835.134766 138.091537 3090.064941 139.111832 3777.482666 141.091553 1817.395996 143.085373 9587.042969 143.107178 1874.120239 144.077118 7108.166016 144.579117 1792.94165 145.101181 19468.15625 146.094543 2891.307373 147.116898 28407.523438 149.096313 13954.53125 149.132492 12076.222656 151.075333 2100.514893 151.111511 6734.665039 151.737427 1988.825073 152.059357 3110.767822 152.070526 7066.351562 153.090317 2078.563232 155.085388 3427.00293 156.065109 7734.925781 156.077026 5685.601562 156.101746 1908.902344 157.10144 17169.726562 158.080902 1976.718628 159.07869 1828.704834 159.091095 1819.920288 159.116898 30927.544922 161.096176 2739.51709 161.132401 19161.609375 163.111511 9015.316406 163.149063 2357.831055 164.070526 2477.39502 165.053879 2261.856445 165.091202 6518.396973 165.126602 2183.952148 166.08786 10620.726562 167.084549 1576.331909 169.101059 9814.873047 171.117096 17618.326172 173.095749 3039.381104 173.132492 15772.226562 174.072708 2231.914307 175.097244 2823.510742 175.111801 10247.9375 175.14827 9576.092773 176.106445 2212.852539 177.091812 1989.549316 177.097885 2296.236572 177.112183 24764.257812 177.127533 9810.50293 177.162674 1868.990601 178.085403 2039.172974 179.069962 2222.050049 180.06485 1988.523804 180.101807 17427.419922 181.101242 2236.526611 182.080872 2365.5896 183.116577 8185.813965 185.132675 13461.553711 187.111893 2737.830078 187.147766 13355.267578 188.103897 11030.887695 189.112244 2200.13623 189.127289 14473.144531 189.163544 3245.784912 190.122467 4079.046143 191.142776 3085.053711 195.11618 3731.706787 197.131973 11115.09668 199.111725 2816.062744 199.147751 24138.710938 200.150955 2857.182129 201.126984 2272.364014 201.163376 8557.12207 202.083649 3138.225098 202.107132 26388.369141 203.106888 3188.541992 203.142609 3239.299316 205.122467 6507.763184 205.158264 2101.354248 209.132416 56390.734375 210.115723 3904.453857 210.135361 6461.228027 211.148193 24327.740234 212.151154 1967.738403 213.126984 1892.733398 213.163895 38692.546875 214.166702 2164.985596 215.143066 3691.257812 215.180023 4037.279785 220.133804 2630.393799 221.134705 6506.300293 223.148834 19863.910156 225.127548 2609.797852 225.162903 15525.373047 226.167511 2416.159668 227.143234 41242.492188 227.179565 19942.357422 227.200745 11196.115234 228.144989 2515.748779 228.203598 2033.258545 229.158905 12528.546875 230.119324 2180.604004 231.174454 2181.675293 233.069489 2706.920654 235.146973 5578.134766 236.128372 3945.967041 237.164597 17993.234375 239.179703 8384.165039 241.158127 11207.913086 241.19455 9297.037109 243.173889 7750.105957 245.155365 1871.272461 248.127625 7713.135742 249.164032 2514.068604 251.17955 3232.772949 253.194351 1936.754639 255.17424 10735.673828 258.182526 2619.432129 263.180145 9580.985352 267.209076 1936.968506 268.154877 3400.430664 269.189178 2879.802246 277.192383 2414.580078 279.211792 3072.246582 281.188751 2226.936768 283.172424 2552.597656 293.22525 6839.501953 295.20459 11220.302734 295.240051 9836.15918 302.174713 7749.217285 304.190216 2136.148926 308.185669 3086.007568 309.256989 3865.866699 318.229004 2637.220459 319.241699 79437.585938 320.18457 2638.148438 320.245361 9002.553711 335.237701 2293.765137 336.239807 10131.22168 337.252258 149018.515625 338.256348 15396.291016 340.141937 3776.258789 353.246613 6630.837402 354.250305 2220.453369 355.261261 11043.407227 372.256775 1772.866821 379.263672 1842.410522 394.31311 3024.597412 395.919922 1916.611328 412.321533 74494.03125 413.322601 8840.183594 418.255463 2504.110596 430.33075 9853.506836 436.275543 2745.262695 438.300781 23874.701172 439.311829 2148.656982 447.349792 13405.075195 448.350525 2922.494141 455.299072 2249.613281 456.310852 184767.921875 457.313782 25232.451172 465.223846 2556.683105 473.296417 2441.844482 474.26178 2419.95459 474.321228 41325.648438 475.324463 7610.373047 480.236725 2725.238037 481.249756 2280.705078 487.150482 2261.452881 491.318604 2679.282715 492.266083 3849.86377 492.332001 40708.332031 493.333618 3827.538574 509.278748 12288.458008 509.344116 7238.959961 510.271423 26884.621094 510.343872 14969.367188 511.280212 10976.104492 511.365723 13434.891602 END IONS BEGIN IONS TITLE=CCMSLIB00013579727 PEPMASS=512.304 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Cysteine conjugated cholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579727 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579727 SCANS=706 76.022438 4254.771484 79.054749 3511.296875 81.070656 8545.054688 85.065491 5843.355469 91.055038 3948.782227 93.070343 5706.529297 95.086029 7620.827637 97.551193 2875.879639 101.639626 2619.18042 105.070488 6675.572266 107.085777 7822.272461 109.101288 7931.774902 118.112 2687.840576 119.085793 7586.711914 121.101349 6830.225586 122.027397 45946.453125 131.085754 4453.768555 133.10144 6271.061523 135.116226 4891.924805 136.137115 3540.564697 143.086151 5152.252441 145.101028 8599.500977 147.116928 7686.004395 157.101379 8508.446289 159.11676 10675.980469 161.132996 6088.875977 171.115753 3939.20459 175.111069 3759.766846 183.116745 4324.922363 185.133057 9920.388672 187.148392 5470.92627 195.118088 3638.154053 197.13269 4580.191406 199.147842 16687.251953 201.164154 4157.437988 204.068344 20071.068359 209.132553 39990.808594 211.14856 10199.638672 213.164291 18114.814453 215.179657 3741.489746 223.14798 9955.209961 225.16449 9681.095703 227.143509 26619.845703 227.179565 11990.530273 229.158401 5497.841797 237.163696 4570.146973 241.158569 5868.359375 241.195267 11321.467773 243.17395 4138.021484 249.164505 5656.941895 255.174515 8163.241699 277.196106 4780.144043 293.227173 6335.354492 295.207916 6616.905762 295.243134 7099.125488 319.242157 55852.601562 337.252808 110088.070312 355.263702 5253.990723 404.269958 3050.219971 458.272797 147485.125 476.28421 24345.785156 494.292419 4261.885742 END IONS BEGIN IONS TITLE=CCMSLIB00013579728 PEPMASS=514.284 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Tetrahydroxylated bile acid (delta mass 88.9946; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 3C, -1H, 5N, -3O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579728 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579728 SCANS=707 79.054955 15947.162109 81.070641 37404.894531 83.086128 5966.378906 84.545738 2584.908691 85.065552 43287.367188 86.190681 3250.924072 87.692894 2747.057129 90.001678 5605.313477 91.054939 5485.327637 93.070679 21902.861328 94.325104 2487.243896 95.049538 3833.187256 95.086082 52298.863281 96.089203 2757.277588 97.065582 14725.262695 97.102013 4007.067871 98.984795 16988.445312 99.08078 16340.063477 105.070442 32020.568359 105.996422 13049.145508 107.086227 29348.048828 108.011795 13544.916992 109.065338 5546.403809 109.101746 34301.328125 111.080994 4989.725098 117.070297 5013.577148 119.009872 2950.312744 119.085983 31959.548828 121.1017 43569.378906 123.080734 31645.542969 123.117302 15567.416016 124.006775 71982.53125 125.096718 19836.996094 126.022377 500533.34375 126.091728 16345.24707 128.017853 13241.74707 128.026581 3166.859863 129.069916 3277.070557 131.085938 22735.564453 133.101685 30987.611328 135.080826 5449.376465 135.117188 24146.804688 137.096481 16950.951172 139.075638 4435.42041 139.112122 5575.011719 143.085693 18041.369141 145.10144 54713.96875 147.117004 58187.40625 149.096558 3314.612549 149.133057 24726.302734 151.112106 16713.273438 153.127502 4580.867188 154.123871 3391.429443 155.085571 15302.943359 157.101715 45071.054688 159.117233 124142.078125 161.096313 5112.057617 161.133026 51755.820312 161.144897 5831.057617 163.111862 49985.152344 163.148438 7107.79834 165.127121 4792.283691 169.101456 14909.249023 171.117371 48769.09375 173.096527 5880.764648 173.132645 83332.992188 175.112122 45650.425781 175.148468 23669.960938 177.091934 3676.865967 177.127716 55362.792969 179.107376 3803.54834 181.100632 6339.211914 181.122269 6240.330566 183.116928 31006.064453 185.133057 48464.472656 185.617676 2829.809326 187.11171 6810.91748 187.148575 17125.763672 189.128036 29858.734375 189.163757 4811.260254 191.143875 36410.835938 193.122955 12379.339844 193.160217 4269.776855 195.117416 14364.553711 195.138275 3857.642578 197.133072 75413.445312 199.111923 4447.467285 199.148865 63840.441406 200.149826 4309.804199 201.128448 13385.80957 201.164383 11941.850586 203.143555 16724.669922 203.180054 3552.449707 205.159988 6027.413574 206.048492 3720.188232 207.138458 6856.281738 208.064377 188176.046875 209.133133 145484.046875 210.136475 71574.648438 211.149994 59585.050781 213.12825 37376.402344 213.163834 40570.621094 215.143295 26277.224609 215.178955 7025.688477 217.159561 12442.736328 221.132065 14831.615234 221.154099 12791.03418 223.148285 46346.417969 225.12886 6680.032227 225.164352 44636.558594 227.143738 63143.410156 227.179886 6918.629883 228.048538 5609.98877 228.147736 7469.539551 229.160049 24305.902344 231.139511 5233.312988 231.175568 21207.554688 232.169922 3301.855713 235.148285 28469.90625 237.164917 27499.023438 239.143997 21235.345703 239.180771 27972.630859 241.159027 46162.375 241.195496 6093.572754 243.174973 17187.578125 245.153503 5782.047363 247.148926 4620.702637 248.096573 11817.791016 249.164337 7571.114746 251.179962 16972.8125 253.1595 48486.667969 253.19574 20694.169922 255.175095 12038.974609 255.211594 13696.806641 257.189301 7406.37207 259.169037 12625.791992 261.164093 24621.964844 262.111908 3566.995605 263.181122 15892.054688 265.196503 4825.509277 267.175201 12957.853516 269.190582 11350.234375 271.205994 4116.255371 275.180786 14722.388672 276.127411 4148.542969 277.195068 7280.723633 279.173706 17973.880859 279.21048 5350.423828 281.19046 12809.133789 283.20462 5058.572754 288.126831 117160.984375 288.156952 4825.763672 291.210815 14288.643555 293.190948 34124.816406 293.226959 27870.080078 295.206024 7674.177246 297.221649 4553.560059 300.127533 24887.203125 302.143463 6003.772949 307.206879 10585.152344 307.242706 46960.683594 309.222961 5647.359375 309.258606 24365.03125 311.202545 4322.476074 311.237061 5645.019531 312.12738 4396.595215 314.14328 21440.603516 315.210327 17193.601562 316.159515 5784.402344 316.215912 12097.90918 317.227081 203767.640625 318.231537 3885.124268 319.243195 70207.804688 323.239227 13061.364258 324.23822 3985.60498 325.252441 35870.328125 333.222534 48881.300781 334.225464 45359.589844 335.237549 611208.5 336.239899 15096.770508 337.25293 212953.890625 338.25592 6651.373047 340.383179 3083.36084 342.171967 3252.82373 350.142731 4141.53418 351.232666 45522.527344 352.160919 12340.983398 352.236023 38885.015625 353.248016 404380.875 354.173309 3808.404297 354.249847 5351.161133 355.263763 186391.0 356.18573 4511.62793 366.176666 6018.77002 369.243042 13379.139648 370.24646 5873.673828 371.259888 62782.761719 373.274139 31493.015625 378.174866 12781.301758 380.295471 74251.921875 398.306458 103566.609375 413.113739 4066.467773 413.26355 10093.910156 414.268463 6487.777344 416.316132 14089.864258 418.204376 6857.796387 448.253113 4839.048828 450.269012 6378.32959 455.316803 13112.115234 458.240356 5184.018555 460.252838 398026.28125 461.254913 13759.276367 462.269653 18554.640625 476.250153 16075.720703 477.250397 15550.841797 478.26297 221675.5625 479.265411 13982.164062 480.27951 17486.958984 496.275848 24452.484375 514.283325 4654.260742 785.021484 3409.37793 END IONS BEGIN IONS TITLE=CCMSLIB00013579729 PEPMASS=514.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 105.0251; sirius atomic difference: 6C, 3H, 1N, 1O; buddy atomic difference: 3C, 7H, 1N, 1O, 1S) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579729 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579729 SCANS=708 53.405037 2019.518677 55.054737 38024.886719 55.0569 2691.708008 56.275238 2062.020508 56.712765 2260.413574 57.070419 2796.765625 63.58873 2268.471436 63.875336 2280.04126 63.957447 2411.468506 65.578262 2779.299072 67.054642 15089.230469 69.070328 15424.998047 73.358879 2829.404541 75.026581 4785.541016 78.252235 2612.494873 79.054306 18412.810547 81.065292 3845.352295 81.070091 116203.46875 82.073425 4609.668457 82.770767 3090.275879 83.049301 13259.035156 83.085945 17461.554688 84.080933 2730.699463 85.065048 20240.238281 91.05439 10969.079102 93.069984 46630.703125 95.049294 5078.317383 95.085541 70256.28125 96.089073 5429.570801 97.064873 17241.652344 97.101273 5778.196289 99.080795 4463.222656 105.069984 49283.917969 106.073067 3496.406738 107.016258 20228.904297 107.078621 4481.338379 107.085541 73691.171875 108.08931 3994.704834 109.064651 14365.761719 109.101295 47311.636719 111.08033 11515.743164 112.888809 2762.878906 117.069702 11477.461914 119.08548 48473.144531 121.06488 5128.3125 121.101166 69783.796875 122.10453 6249.062988 123.08036 16035.098633 123.116882 25180.751953 124.042747 1430663.625 125.046982 30473.330078 125.096039 12532.826172 126.021965 23954.541016 126.091766 4386.282227 129.069992 8709.018555 131.0858 43381.347656 133.101212 72264.453125 134.104324 6256.743164 135.080612 12311.561523 135.116882 63493.929688 136.120483 11192.181641 137.096298 12258.235352 137.131866 3725.692627 139.111816 5291.780273 141.070084 2682.992432 143.085495 21082.074219 145.064697 2843.803711 145.101425 57958.566406 146.104355 10624.217773 147.080429 5161.498047 147.116837 73768.945312 148.120178 5071.040527 149.096344 33835.699219 149.132507 31395.859375 150.022385 4503.379883 150.099442 3270.992188 151.112 13823.34375 155.084824 22817.447266 157.101196 43248.707031 158.104477 2679.813477 159.080566 2710.686523 159.116943 132375.84375 160.12027 15398.319336 161.096298 14953.97168 161.132645 88242.234375 162.09877 2789.641113 162.135925 5093.226562 163.111389 19618.259766 163.148743 11704.617188 165.090012 3283.595459 165.128021 4335.181152 168.10144 3354.191895 169.101807 25470.169922 171.117081 35711.890625 172.121521 2976.663086 173.132706 55073.785156 173.846176 2470.696045 174.135223 3930.326172 175.112244 20151.712891 175.147964 33931.601562 177.127472 16355.874023 180.10202 71344.054688 181.103012 12993.026367 183.116913 24710.783203 184.120483 4101.921387 185.097595 2636.835449 185.132401 65090.160156 186.13588 4436.565918 187.111374 5242.158691 187.147812 46085.695312 189.127274 16300.459961 189.163559 18754.400391 191.143204 12883.060547 194.048447 30600.890625 195.116821 14833.358398 197.132965 28384.863281 198.136032 3624.62085 199.111938 4867.930664 199.148102 85989.382812 200.15184 10348.115234 201.127594 6000.690918 201.163651 33827.285156 203.143158 22484.470703 203.160843 2995.286377 203.179245 18781.703125 206.084641 640538.375 207.087631 55743.140625 209.132645 99577.585938 210.136765 21104.263672 211.148239 58577.460938 212.152664 6006.435059 213.126953 3716.949951 213.163986 98992.414062 214.167618 13483.428711 215.143494 13368.012695 215.179855 39245.054688 217.159256 9807.361328 220.100418 16244.655273 221.134109 3296.674561 223.14888 26295.712891 225.163757 46424.945312 226.16806 5582.877441 227.143921 60994.238281 227.179077 54003.128906 228.147629 6036.138672 228.181793 5935.58252 229.158951 27539.689453 229.193848 4940.70166 230.163086 3321.553467 231.174194 15687.098633 232.101517 10798.71582 234.116241 2617.216553 235.14798 5689.73877 237.164047 36003.15625 238.038544 6088.631836 238.167938 4434.183594 239.179474 34220.875 241.158447 22264.214844 241.194962 23186.857422 243.174316 13173.480469 245.190018 3797.913574 246.115799 12180.001953 249.16539 20761.939453 251.179306 20824.615234 252.183823 4961.789062 253.158432 5406.436035 253.195389 48011.09375 254.200546 19607.279297 255.175964 28102.175781 255.210464 141488.921875 256.215302 6030.966309 257.189819 19467.396484 257.225189 4100.426758 258.115448 14369.642578 263.179047 41046.882812 264.183563 5329.332031 265.194885 5911.856445 267.17395 13230.982422 267.212433 3578.397949 269.190125 9250.423828 271.205078 20621.939453 272.13147 45270.8125 273.134766 4372.720215 273.220856 11436.472656 274.113068 2723.756592 274.142914 3393.354004 277.19519 18275.207031 279.211914 3466.238037 281.190308 22651.316406 283.204834 3776.895996 284.131744 28802.265625 286.146606 11582.963867 291.209167 3837.03833 293.193115 3718.693115 293.226379 31492.5625 294.229767 10086.036133 295.205292 25557.828125 295.241608 77394.070312 296.212555 3642.883789 296.244263 20423.949219 298.147552 3365.615967 303.17038 14781.353516 309.22287 5831.429688 309.256683 58628.039062 310.258881 4684.998047 311.234161 4712.436523 312.160583 3534.233154 313.251923 22351.574219 316.886108 3135.692139 319.242157 167216.734375 320.245209 49570.457031 326.178223 5105.416504 327.268188 14058.580078 336.239777 2600.771484 337.25238 517467.78125 338.255768 128712.875 355.263275 66549.703125 356.26712 19047.179688 380.226227 4293.372559 442.277344 6130.250977 447.346619 16980.880859 448.346527 3868.996338 460.288025 201452.8125 461.290588 79132.265625 462.267303 69124.992188 478.233887 3050.943359 478.299377 92709.125 479.302643 33527.816406 480.280853 13127.041016 496.30954 133486.609375 497.312378 47658.445312 513.32135 4683.737793 514.319153 14408.553711 515.283875 24696.947266 END IONS BEGIN IONS TITLE=CCMSLIB00013579730 PEPMASS=498.29 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9949; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579730 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579730 SCANS=709 60.393581 2162.247803 68.986992 2355.219482 81.070129 6337.899902 85.064949 5014.514648 95.085762 6705.646973 101.622307 3485.605225 105.070038 6059.526367 107.085777 3288.110352 108.011551 5024.272461 109.101074 3577.66333 119.085747 4945.460938 123.080818 3391.849365 126.012497 3368.088379 126.022141 165158.65625 126.031761 5147.808105 126.035919 3282.015625 133.101929 4329.062988 143.08551 2945.992432 145.101257 4018.012451 147.116531 7166.605957 159.117035 15816.3125 161.132812 10628.922852 173.132706 4488.964355 177.127838 3944.864014 191.144348 3507.864746 199.148315 5628.900391 207.304413 3106.769287 208.06398 11950.992188 209.132843 6665.927246 211.149704 4243.385742 213.164032 8023.696777 215.18013 3412.522949 221.478912 2936.490479 223.149399 3891.623535 227.144257 4478.427734 228.92038 2849.668945 280.619812 2957.951172 309.257599 4021.737305 319.243988 14109.658203 337.253601 26245.613281 355.264435 18098.341797 360.591827 2988.550049 373.276489 6812.385254 404.847992 2948.770508 462.268829 14004.873047 480.279633 19680.107422 498.290253 3519.906494 504.565735 3184.52417 END IONS BEGIN IONS TITLE=CCMSLIB00013579731 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579731 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579731 SCANS=710 50.047298 1018.709656 55.055035 4997.769531 56.050251 1835.452637 57.070602 1788.608276 60.045044 1429.172119 60.081402 1443.920898 65.113983 1077.773193 67.055023 5136.510254 69.034325 1994.671997 69.070702 6800.47168 70.061867 2899.487793 70.065414 62472.457031 71.049881 2570.087891 71.069336 1396.832275 72.081047 15705.641602 74.060738 2622.722656 79.055061 5000.780273 81.070061 13020.089844 82.065742 2136.769043 83.049973 6266.881348 83.086205 2887.187256 84.045128 6085.859375 84.080894 19969.693359 85.029015 1511.942749 85.06086 2366.57666 85.064865 10803.780273 86.060654 1406.907837 86.096466 60443.9375 87.100319 2757.75 88.040215 5944.842285 91.05481 2030.78894 93.069908 10498.241211 95.049812 4779.410156 95.085747 13939.067383 96.044693 1355.860596 97.065811 5241.126953 97.101723 4473.76123 98.060982 1425.984009 99.081383 2005.976807 102.055832 2695.371582 104.053467 1783.699463 104.108047 6195.822266 105.071198 7538.366211 107.050049 5420.762695 107.08567 17718.402344 108.012459 2805.972656 108.088745 1311.347046 109.066284 5556.30127 109.101265 12713.431641 110.07148 16168.714844 111.081635 5276.024414 112.087944 1338.549194 113.060524 1389.563477 114.092186 1254.344116 115.087784 1250.991943 116.070549 18556.912109 117.070526 2061.150879 119.085693 11797.237305 120.080849 22203.617188 121.065895 5140.775391 121.101303 11789.364258 123.045654 5702.757324 123.081879 6032.585449 123.118683 5939.877441 124.040253 3667.872559 125.001198 2584.874512 125.096451 9352.03418 126.022087 103773.257812 127.040588 2757.827881 128.019394 5767.195312 128.071899 1333.636597 128.106964 11116.986328 129.094498 1258.339355 129.103577 6383.739258 130.051102 1507.299683 130.066254 1550.618042 130.087433 3090.219727 131.087311 8437.615234 132.103333 4863.170898 133.066132 1282.671509 133.101318 8885.447266 135.082108 1357.147339 135.117142 10551.959961 136.065552 1209.846924 136.077255 5883.941895 136.113388 1281.57251 137.097916 5515.460449 139.113205 1663.343628 141.069427 1122.548462 143.087036 2336.121826 145.103134 12183.967773 147.079025 1468.925171 147.117142 11909.670898 148.077118 1691.966187 148.113022 2046.758057 149.06102 1563.359497 149.09729 2039.393799 149.133667 2661.673584 151.113647 5159.398926 152.072693 2063.717773 155.087845 1552.130005 156.078873 12958.077148 156.102783 1743.410522 157.100876 11406.756836 159.116989 21157.791016 161.098099 2300.027832 161.134781 9300.740234 165.09198 1866.01123 165.128723 2428.83252 166.087524 3970.570557 169.103378 5117.513184 171.079468 1324.089722 171.116425 10452.061523 173.096695 2055.086426 173.134384 6986.193848 175.112381 1639.128174 175.149902 2815.40625 177.129593 4730.477539 180.102325 13782.349609 181.102524 1272.333618 183.11882 7558.342773 184.073593 60705.40625 185.077332 19375.224609 185.095901 1624.699707 185.132996 9265.474609 185.168701 1414.019653 186.079559 7677.447266 187.113235 2326.025879 187.150574 2874.978271 189.129623 1991.143433 189.164948 2216.462891 191.145691 2680.126953 195.118088 2332.126953 197.135468 8357.226562 199.113235 1920.605103 199.148499 17490.232422 200.154846 2306.430176 201.126236 2308.588867 201.167465 5419.143555 203.069702 1294.992065 204.050583 2954.970215 208.063812 15818.573242 209.132477 24049.712891 210.138687 2587.602539 211.148483 10548.398438 213.108337 1492.90332 213.127762 5868.302734 213.163986 15145.583984 215.14415 2628.712891 223.150894 2190.719971 225.167404 10821.125 226.170135 1577.591797 227.14325 20363.109375 227.182236 7711.728027 228.047684 46238.496094 228.148636 2965.527832 229.054337 6453.918945 229.159348 10085.513672 231.177032 5402.613281 237.166199 1642.172729 239.181442 2329.392334 241.161743 4932.251953 241.197861 2933.032715 243.136261 2896.249023 243.177689 8040.772461 244.131531 1897.061646 245.191269 1841.174072 248.097855 1812.716797 253.196381 1976.963257 256.046448 8867.306641 269.193909 1684.986328 274.052673 22625.728516 275.058105 1496.982056 289.220886 1913.569458 292.435822 1572.34082 295.245331 1801.945312 303.17157 1748.054688 319.242157 27031.609375 320.249603 5018.013184 325.099945 47478.503906 326.105103 9186.923828 328.680267 1402.266357 331.168152 2423.070312 337.252777 46585.367188 338.255707 14188.71875 353.094574 9948.101562 355.270142 5897.176758 356.272003 1714.398193 357.602753 1386.117188 447.352966 4998.898926 462.267761 34419.929688 463.269928 13589.932617 464.281464 2125.437988 467.186584 1460.695557 480.288544 6573.695801 497.320282 1927.246948 498.320618 10255.229492 499.172089 2262.545166 499.325531 5220.636719 500.299042 2368.791992 500.356598 1811.451294 END IONS BEGIN IONS TITLE=CCMSLIB00013579732 PEPMASS=498.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579732 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579732 SCANS=711 55.054581 1656.078857 61.091469 1512.942017 67.054451 2288.070557 69.122612 1810.321777 70.065178 1933.242432 77.346291 1615.865601 81.069839 4036.698242 93.06971 2720.941895 95.085678 2838.699463 105.070168 7767.946777 107.085602 3871.180176 108.011284 3179.379883 119.085892 3585.577637 126.022087 30878.701172 131.085495 1945.34729 133.10112 2737.378418 143.085556 2011.837891 145.101334 7273.384766 147.117065 1894.484985 157.101532 6780.997559 159.116913 6778.581543 169.101944 1908.757812 171.11647 1653.97522 181.101334 1987.029297 183.116516 2296.497803 185.132217 2670.019531 199.148026 3370.14624 200.455627 2024.935181 208.064011 6531.624023 209.132965 8694.131836 211.148773 2836.19873 213.164017 2258.67749 225.164108 2509.81958 227.143646 7110.967773 227.178665 3445.897705 295.241821 2172.342773 319.241547 8277.613281 337.25177 26118.367188 380.380463 1829.05249 462.266846 44255.8125 END IONS BEGIN IONS TITLE=CCMSLIB00013579733 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9939; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579733 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579733 SCANS=712 59.049564 21881.988281 62.677502 949.333008 67.055 1230.825195 68.021446 953.962036 68.571938 920.067383 79.054916 2011.125732 79.170128 903.862366 81.070877 6078.721191 85.065392 2422.057373 90.055511 2520.770264 90.803429 1063.222412 93.070885 5868.230957 95.086555 4929.358887 99.081001 1076.550415 105.071136 4453.695312 107.085625 8098.11377 108.012123 1592.674194 109.101433 8020.907715 117.092484 2243.626953 119.086678 3980.647461 121.102654 2610.953369 123.08136 1231.655762 123.117805 1879.734619 126.022087 69551.375 127.026497 1638.69397 131.086777 2128.234863 133.103333 6010.93457 135.118927 5342.850586 143.088089 1918.241943 145.103317 7091.565918 147.118469 1896.752075 157.103653 4821.590332 159.118958 9800.956055 161.134552 5493.980469 171.118637 2729.330566 173.134583 2135.922119 178.047668 1354.430664 183.1194 2712.843506 183.412766 1115.503906 185.135071 5503.618652 187.113907 1872.51062 199.151688 6340.252441 200.153702 1447.503174 208.063858 8100.046875 209.136032 15720.123047 210.138931 1787.940918 211.150818 4990.060547 213.167664 6225.259277 223.150177 1734.455078 225.166092 2118.375244 227.142899 10528.584961 227.182724 4297.459473 231.65654 1273.853882 241.19841 2536.224609 319.242157 10030.702148 320.248901 2545.194092 337.253113 17578.052734 338.257874 3617.940918 447.351776 1711.724487 462.267303 9714.061523 479.333008 1332.651489 END IONS BEGIN IONS TITLE=CCMSLIB00013579734 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9903; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 5C, -1H, 1N, 1O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579734 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579734 SCANS=713 54.046249 1135.621216 55.05479 9286.449219 57.033817 1559.254395 57.070332 2905.128174 64.350647 1266.307373 67.054604 10036.518555 69.070152 11124.692383 71.085884 6012.21875 79.054413 11064.799805 81.070038 36232.546875 82.07354 2248.586182 83.049393 2822.99585 83.060814 1792.154785 83.085663 10132.467773 84.080711 12270.602539 85.065002 18713.460938 86.09639 10990.485352 87.044144 3481.325928 87.248627 1350.271484 91.054291 11130.181641 93.069832 16765.275391 95.049263 2093.217773 95.085541 48349.847656 96.088799 2768.2854 97.064941 3480.50415 97.10128 6049.67627 99.080208 3634.551025 104.107033 12033.303711 105.069908 21530.212891 106.065186 2458.319336 107.049232 39021.457031 107.085602 39180.921875 108.011604 8236.037109 108.088943 2224.587891 109.064621 1766.602783 109.101242 31301.017578 111.044342 15295.339844 111.080421 3363.767578 111.116722 5759.859863 117.070175 8961.661133 119.049255 2607.273682 119.085823 34670.855469 120.089127 2456.842529 121.064972 8155.81543 121.101326 24798.701172 122.105316 1744.289062 123.080734 12108.005859 123.116936 24988.765625 125.096291 7465.59082 126.022141 337513.25 127.025749 2982.028076 128.01796 8636.488281 129.055267 3194.527832 129.069962 3198.284912 131.085907 22815.960938 132.089371 2583.142578 133.064697 2272.650146 133.101501 29538.058594 135.08075 7868.446289 135.11702 20834.828125 136.120422 1939.504028 137.059845 3692.739014 137.096497 11280.113281 137.132553 2963.95166 139.112091 1875.579712 143.002243 2214.279785 143.085663 10059.49707 145.101486 30288.789062 146.105331 2760.05127 147.044159 32435.652344 147.117065 31112.902344 149.02356 7406.660156 149.096527 15188.525391 149.132645 9932.931641 151.038895 2069.050293 151.112457 6478.415039 155.085571 3185.0 157.101044 27697.28125 158.104752 3067.273926 159.116882 48964.394531 160.120193 3377.486816 161.096497 6278.513184 161.13269 21706.058594 162.136017 2052.582764 163.07518 1454.005981 163.111725 8314.495117 163.148193 6557.40332 164.037704 2518.560547 165.091156 356961.625 166.081329 2330.516602 166.094589 42467.242188 167.034195 35567.929688 167.084946 1922.470581 169.101303 9998.714844 171.116653 23452.09375 172.120987 2313.459229 173.095749 2951.590576 173.119675 2485.098145 173.132446 17773.488281 175.111969 12372.59375 175.148514 14846.699219 177.127274 2878.861572 179.034042 270795.59375 179.106125 1855.783691 180.037369 19031.845703 180.102722 1789.935547 181.101105 2796.499023 183.11731 17685.650391 184.072159 4840.122559 185.044479 3144.276123 185.081467 2052.583984 185.09639 17474.152344 185.132721 33339.953125 186.13588 6558.399902 187.111877 7842.42334 187.148346 11881.883789 188.151978 2210.028809 189.127884 7459.071777 189.163666 8288.335938 193.050323 3354.340088 194.049438 1915.089111 195.081451 2502.821045 195.117035 3184.965576 197.044846 248881.421875 197.13266 13152.007812 198.047684 18664.408203 199.148499 54614.171875 200.151932 8813.875977 201.029694 1516.18396 201.128586 1860.90686 201.164795 12811.668945 203.14299 8161.836914 203.17981 3550.076904 205.050156 20361.580078 205.160767 1647.657471 206.04837 3584.623779 207.11911 1922.427124 208.064041 83394.703125 208.083679 3138.64502 209.067245 5963.668945 209.132721 105739.726562 210.136353 19936.798828 211.148987 25156.744141 212.151688 5606.92041 213.091293 83172.9375 213.128754 1988.682983 213.16391 49994.378906 214.094666 8024.903809 214.168137 11291.191406 215.14328 6611.134277 215.179657 11672.728516 217.158188 3629.866699 221.189392 12472.163086 222.079697 7852.410645 222.192657 1913.981934 223.148666 15447.219727 225.164215 24187.951172 226.167908 5711.794434 227.143234 87230.625 227.178421 43217.269531 228.1474 12498.157227 228.182892 9171.790039 229.15892 16329.099609 230.161499 1730.730957 231.174667 8857.652344 234.079819 3423.171143 235.148804 3227.85791 236.09549 3295.310547 237.163422 12192.177734 239.179276 9612.792969 241.158569 14464.085938 241.194946 23925.220703 242.160828 1971.597778 242.199081 5968.759277 243.101685 8596.525391 243.173523 11412.254883 248.094284 11212.874023 249.163452 2884.81665 250.111237 2589.909668 251.179062 3363.404053 253.194397 2462.491211 254.200226 2307.494141 255.174179 8612.433594 255.210571 2452.155762 257.080536 2452.479248 257.190338 2619.40918 260.09494 5283.018555 262.110596 7433.863281 263.179108 6310.695312 264.126953 6616.193359 265.19516 2192.787598 267.175537 2440.800293 267.209473 1865.766602 271.208313 1985.34021 273.075592 25262.560547 274.078156 2710.125 274.109192 2566.303955 276.126709 2484.336426 277.194885 8120.266113 281.189392 2671.084717 282.193298 1989.093994 285.074982 26076.519531 286.079102 2316.757568 287.090881 130538.5625 288.093872 18077.240234 288.123901 4845.513184 291.207489 2439.23291 293.225586 8019.208008 295.20459 7278.896484 295.240753 14169.787109 296.207275 2852.736084 296.242462 1619.674561 299.090637 200600.9375 300.062836 2288.147217 300.094818 29460.357422 300.125671 5287.147949 309.256744 8682.013672 314.139252 2439.591797 319.241516 109686.703125 320.244843 37626.378906 321.253601 2674.442383 334.203186 1799.977173 337.252197 206554.171875 338.25528 57274.492188 339.261108 3532.470947 346.204498 34930.578125 347.207916 7591.742188 352.155884 6203.894531 354.173584 1908.906616 355.262512 3624.136963 356.188171 1838.779907 356.26474 1671.041382 359.257782 7418.288574 361.106293 6275.224121 368.189453 6095.421387 373.272827 3354.187256 379.11792 29219.052734 380.121124 6837.797852 393.133362 30750.300781 394.13623 6523.808594 408.221649 1779.458374 447.347382 21455.443359 448.347046 3435.687012 462.267731 245092.75 463.271118 96539.726562 464.271423 26330.869141 480.277832 15985.678711 481.280945 3187.331543 498.286621 2534.827148 499.174866 1893.484131 END IONS BEGIN IONS TITLE=CCMSLIB00013579735 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9928; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579735 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579735 SCANS=714 51.191917 1100.11731 51.474533 1197.979248 53.111908 1216.724487 54.203987 1058.807617 60.0812 1790.030518 81.070076 2609.165039 86.096542 4555.892578 86.521774 1078.755859 91.518333 1273.100464 93.069954 1442.24939 104.106949 76143.859375 105.069923 5057.848633 107.085533 5696.030273 107.502861 1302.27832 108.01162 1555.098389 109.101273 3086.317627 119.053993 1232.67981 119.08522 2047.83728 121.101112 2884.062988 123.117111 1558.812744 124.999878 1904.400757 126.021942 44731.265625 133.101135 2909.039795 134.103302 1479.554443 135.116989 1409.474365 145.101273 2994.081055 147.11673 3066.304688 150.96254 1364.230835 157.101273 2726.044189 159.117249 6591.445801 161.132263 1992.386841 171.117035 2158.380127 173.132675 2526.400146 175.148529 1536.947266 184.073593 19541.511719 185.132599 2949.843018 187.148163 3003.677979 199.147903 10360.117188 208.063583 12030.74707 209.132278 15452.585938 211.148911 1665.930786 213.164124 7595.747559 223.148102 2530.194824 225.164322 2463.520508 227.143219 11567.491211 227.179916 8205.773438 229.157883 1639.716431 237.163925 2094.405762 239.180176 2316.932617 241.195374 1635.722412 285.507996 1337.185669 287.44397 1619.020996 295.240112 2133.666748 319.241974 19617.625 337.25238 31639.066406 338.256317 2775.61377 371.243134 1462.170776 462.267914 30184.058594 END IONS BEGIN IONS TITLE=CCMSLIB00013579736 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579736 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579736 SCANS=715 55.98547 1169.44165 61.803093 1036.133301 81.070297 1595.683228 84.081184 1338.665161 90.178001 1314.981079 95.085831 2303.944092 99.081154 1474.581421 105.070183 1866.795532 107.0858 1574.784912 108.048355 1641.747192 109.101463 1377.877319 110.071426 1439.913208 119.086067 1344.107788 121.101479 2663.137695 123.50827 1323.049805 126.021675 14017.942383 135.116791 1216.237793 139.937119 1358.648926 146.641663 1206.875977 147.117508 1377.769165 159.116821 1448.17627 171.117203 2564.351562 175.057709 1573.611816 183.116638 1875.196899 185.134003 1674.402588 197.34758 1417.536743 199.148666 2891.003662 208.06395 1579.159668 209.133377 7412.66748 213.164642 2975.88623 227.144958 2962.531006 238.805679 1407.831299 267.120819 1802.838257 319.242584 2985.60376 331.081879 8335.110352 332.085114 7357.830566 337.252289 15448.788086 438.660553 1350.476562 462.266541 12469.970703 497.287811 5922.418945 498.287689 2135.145752 END IONS BEGIN IONS TITLE=CCMSLIB00013579737 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579737 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579737 SCANS=716 55.054688 1691.599854 55.159893 1001.201477 56.464981 859.173828 58.052383 791.38385 60.673378 741.068848 62.861744 723.510864 67.054573 5182.877441 67.152275 930.864685 69.070206 3642.034424 70.065475 2133.008545 72.081062 989.414185 75.026611 1528.719849 79.054489 4115.487305 81.070114 16669.490234 83.049278 898.514648 83.085663 4063.475586 85.064926 10550.944336 86.096512 6089.736816 90.037308 1994.876587 90.285728 862.046021 91.054207 3856.011963 93.070053 8613.696289 94.065277 1100.935547 94.073318 1202.219727 95.085632 16625.892578 97.065033 1589.449585 97.101021 1115.713745 104.624008 824.742188 105.070091 11641.123047 106.049698 1162.154297 106.065323 4071.101074 107.085724 19367.300781 108.011444 4213.407715 108.047958 15352.573242 108.080902 6337.456543 108.088974 1112.706543 109.101425 8045.204102 110.071465 1634.120605 111.080742 1166.268433 116.070358 816.095703 117.070084 1546.643921 119.085938 15180.289062 120.081146 5902.848145 121.065308 881.950928 121.10154 16478.480469 123.08078 7983.783691 123.117226 3651.628662 124.076622 1365.859863 125.096519 4548.010742 126.022377 227478.96875 126.091774 2158.749756 127.025757 5586.301758 128.018112 5718.543945 129.070786 966.981506 131.085968 10547.736328 132.089493 1655.90271 133.101669 14105.649414 135.080933 1180.612671 135.117218 9335.646484 136.076309 4020.150879 137.096466 3591.565186 143.085968 6006.163574 145.101608 14445.511719 146.104919 1412.465942 147.117188 19711.195312 148.076096 105289.25 148.120499 1720.739502 149.079086 12598.568359 149.096588 4818.421875 149.132874 6647.927734 150.091721 24333.986328 151.112366 1820.688965 152.07077 1574.734009 153.127731 992.512878 155.085892 1995.824951 157.101151 15107.350586 158.104507 1390.63147 159.091965 1160.920532 159.116974 32244.285156 160.120193 3858.008545 161.132614 18357.441406 163.111908 3774.448486 163.148331 2018.175903 164.037781 993.396362 164.07048 2148.003174 165.127518 1068.5979 166.050064 16899.578125 166.086533 147371.5 167.089905 15853.428711 167.833069 907.887329 168.102097 29954.066406 169.101562 4863.543457 170.048935 1056.244751 171.117126 7874.376953 172.120728 1404.041748 173.096741 1899.446899 173.132782 7748.78125 174.136383 1282.551025 175.087311 1517.476318 175.112152 6744.621094 175.148514 9505.71582 177.127686 5043.205078 180.066193 3637.032227 180.102112 1997.219604 182.081726 5285.675293 183.117462 7138.47168 185.09671 2071.38623 185.133057 15683.682617 186.136719 1286.737793 187.111832 1863.812378 187.149002 8397.573242 189.128052 4714.491699 189.164078 1805.568359 191.143494 3788.659424 192.06604 7619.620605 193.800064 900.911987 194.082031 5439.197754 195.117676 2183.700684 197.133209 7376.368652 199.041962 1091.568115 199.14888 20597.962891 200.152222 3602.621338 201.128448 1610.964844 201.164444 7965.160645 203.143768 4401.562012 208.064346 38055.199219 209.067963 3596.84375 209.133041 32771.191406 210.136826 6833.693359 211.148682 17790.316406 212.152054 1182.435059 213.11232 1006.700195 213.127914 1364.939819 213.164276 25806.154297 214.167557 5022.515137 215.143082 2271.966797 215.17984 12291.758789 216.182724 1385.456909 217.15918 1007.300598 223.081253 1026.021606 223.148529 6149.731445 224.151794 1266.391479 225.164352 9975.386719 226.167313 1449.778931 227.14328 31258.408203 227.179611 14939.40332 228.146484 5301.073242 228.1828 4307.725098 229.159027 6359.969238 231.149597 3494.643555 231.174561 4549.794434 233.164871 970.60968 235.149109 1015.514587 237.16391 6360.715332 238.166916 1664.876709 239.17952 4974.282227 241.15892 7307.237793 241.195053 11332.40918 243.174637 5314.909668 245.153885 1203.678955 248.095764 1564.662231 249.164688 3652.896729 250.111893 1102.281738 251.179428 3781.577637 253.158325 912.816284 253.195587 3515.767578 255.112732 924.513794 255.174774 2144.089844 255.21109 4583.877441 256.213806 1034.485474 257.189911 1063.117554 260.095581 1193.845215 262.110931 1781.02771 263.179657 5634.890625 267.174103 1994.622681 269.191437 1232.225342 273.159821 47607.886719 274.11142 2259.835693 274.163513 10106.013672 275.176025 11371.472656 277.195465 1422.606201 278.19873 1223.719116 279.21106 1431.156494 283.189148 1047.075439 283.205841 1084.500244 287.139191 5667.155762 288.126801 2239.303955 288.141815 992.985291 291.158569 1246.146362 291.171021 15645.587891 292.174622 4125.316406 292.687683 1033.393311 293.186249 9981.004883 293.227386 4819.677246 295.107941 1442.990234 295.205841 4398.559082 295.24231 4908.996582 296.210602 960.700806 296.245514 1214.993042 302.142609 1754.691528 303.135376 1886.957886 304.141327 1362.421265 305.150818 7387.852051 306.153381 1430.982422 309.258362 7601.443359 310.261414 1770.241333 313.118713 4216.939941 314.142639 1088.006348 319.242249 43808.34375 320.245331 15637.762695 327.268585 10777.422852 328.2724 3831.97876 337.252838 81027.757812 338.256134 24562.771484 339.259583 1566.935791 342.174561 1191.976318 345.145142 3704.577637 354.173279 1733.464722 355.12912 5418.731934 355.263733 17285.017578 356.266327 5643.342773 357.144592 1343.423584 363.155518 1323.569336 373.139557 15997.774414 373.27359 5832.414062 374.14444 4625.183594 375.15564 30605.976562 394.666412 968.162354 398.306091 5102.151367 399.311157 1017.839355 416.317078 5117.511719 433.549408 1092.470703 434.326691 1655.744263 444.294159 1642.20459 462.2677 84099.3125 463.271729 25397.947266 463.30426 2600.109375 464.282043 4402.572754 480.214172 1709.967529 480.278137 11925.532227 481.282318 5008.895508 498.290344 4794.640137 499.291534 1452.187988 500.374237 1587.581787 END IONS BEGIN IONS TITLE=CCMSLIB00013579738 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9951; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: -1C, -1H, 5N, 2O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579738 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579738 SCANS=717 55.054729 1925.322388 55.247948 1064.02832 56.050125 1407.881348 58.271008 978.543945 58.978851 929.044312 61.855316 1173.675659 63.631554 921.706238 63.720406 1113.180298 65.676308 992.712219 67.599998 1011.428833 69.070496 1343.40979 70.065514 25405.917969 70.069145 1595.297241 72.08107 9102.791016 79.054405 1503.657837 81.070175 2474.753174 84.044518 1928.500244 84.081009 12554.988281 85.064919 2744.38501 86.096581 44120.019531 93.069672 1846.245483 94.560959 979.565491 95.049088 1623.033203 95.08564 6105.132324 98.060799 1198.140747 99.080254 1723.875122 102.055336 1646.021118 105.070099 2272.617188 107.049042 2104.997314 107.085678 7454.674805 108.011559 1549.182251 109.064941 4772.026855 109.101669 2152.212158 110.071564 10318.850586 112.086838 1941.452148 114.091866 1169.151001 116.070999 6853.048828 119.0858 2845.111328 120.081047 10063.990234 121.065201 1370.003174 121.101379 4766.982422 123.08046 2674.001465 126.022049 37363.539062 129.101883 1632.55542 130.065002 1711.417969 130.086349 2667.131836 131.085526 1775.607544 133.101471 2792.051758 135.116928 2689.32959 136.075882 6354.105957 137.024414 1311.210571 137.059708 1944.633179 140.06839 5450.52002 143.085953 1559.550049 145.100998 4821.637695 147.10376 1123.311768 147.11647 5042.529297 149.096451 1479.776611 156.077011 7094.37207 156.138 1275.265015 157.101654 5146.006348 159.116959 5013.57959 166.086227 1359.706787 169.100967 1322.042114 171.116287 2869.580811 172.11554 1162.588501 173.132355 1436.107422 177.129349 1659.616943 180.102386 2394.229736 183.116379 2598.95459 185.132156 4799.640137 187.148376 1725.472778 199.14827 6575.755371 201.125366 1458.98645 201.16275 2112.258301 208.063934 14316.824219 209.132645 8133.961914 211.147919 6019.619141 213.164078 5009.613281 215.177689 1444.033569 217.137405 2685.168945 227.143951 9737.133789 227.179916 5606.46875 229.159988 1752.559937 241.157104 1364.867798 241.196121 4908.558594 253.788849 1277.080688 255.118118 1345.006226 255.179352 1156.986816 267.214569 1232.847168 269.128723 17742.695312 285.18576 2566.474609 286.18457 1499.812134 298.107697 1878.318481 303.194641 2332.130859 311.13855 6995.446289 315.133789 5485.254395 319.242065 9803.944336 337.25293 26596.546875 338.256073 7970.012207 339.135742 1358.105591 357.145142 12331.523438 358.147827 1956.767212 385.140045 15728.921875 386.14325 2016.014893 462.26709 31006.316406 463.271423 12371.749023 479.297241 1835.253784 480.276184 1960.189941 497.219421 1491.944946 497.297791 2356.173096 498.20816 1295.377075 498.285828 6317.423828 499.248016 1901.388428 499.308014 4593.375 END IONS BEGIN IONS TITLE=CCMSLIB00013579739 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9908; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 5C, -1H, 1N, 1O; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579739 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579739 SCANS=718 55.054569 2229.536377 70.065399 6070.532715 79.054131 1549.978394 81.069801 3192.410156 84.044411 2117.997803 84.080742 10964.755859 86.096481 3383.487305 91.053726 1886.236328 93.069679 3357.820801 95.085663 2836.041504 98.198509 1494.374878 105.069794 3535.483887 107.085503 3784.254883 108.011566 2635.625732 109.101013 2170.980713 110.071075 3052.931641 119.085754 3721.139893 126.021996 29550.744141 129.101913 4277.494629 141.498291 1649.580688 143.086334 2020.180664 145.101517 3297.422852 147.116486 2069.179932 155.066406 1539.403687 157.100937 2562.495605 159.116898 4124.63916 169.101746 2442.875488 171.116638 3721.905518 183.116302 2711.907227 185.132126 1920.640991 199.149109 3055.61377 208.062424 2776.124023 209.132889 7952.870117 223.147263 2277.624756 225.39003 1742.706787 227.142242 3592.249512 227.179169 2211.682373 227.524719 1662.208618 295.207855 1891.670654 299.517761 1853.281616 319.241089 8175.382324 336.639587 1689.737305 337.252594 24247.414062 462.266846 44490.886719 END IONS BEGIN IONS TITLE=CCMSLIB00013579740 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9916; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579740 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579740 SCANS=719 53.071674 879.087463 55.05505 1304.198242 67.054947 2193.14624 71.392685 1273.359375 72.081032 1238.93042 81.070473 6615.494141 83.085831 1768.725708 84.081406 2071.686523 85.065224 2322.870361 86.096878 7332.495605 91.054237 1321.480957 93.070091 1931.435547 95.085823 4607.555664 101.060196 1580.577515 105.070534 5723.944824 107.085869 6406.716309 108.01181 2965.671387 109.065285 1564.203735 109.101486 5188.913574 110.071381 1544.915771 112.13205 1309.615234 119.085831 1998.06189 121.101921 2147.170166 123.080902 1530.090576 125.159325 1536.281494 126.022018 111836.398438 131.086044 5275.269043 133.101685 5259.078613 135.117813 2407.84082 138.009399 1434.889771 143.085938 1591.283691 145.101593 2970.911133 146.61557 1266.426025 147.117508 7462.71875 149.133682 1835.445801 159.117081 14924.631836 161.133163 8163.869141 171.117233 2229.260254 173.133774 5779.733887 175.148788 1974.974365 177.128586 1952.658447 180.103104 6103.65625 180.729675 1580.479126 184.073105 10787.94043 185.07666 1724.251343 185.133835 2575.22168 195.119629 1418.338867 199.149277 1827.442017 201.163712 1781.56958 208.064606 8241.494141 209.13298 5147.297363 213.164215 4907.117188 227.144241 2334.093018 227.179672 2490.324707 229.160065 1851.16333 237.163818 1946.570923 251.182999 1489.423096 287.201416 1951.786377 309.259033 1636.068848 319.240387 10068.0625 320.901001 1578.049316 337.253021 16634.246094 338.255524 1666.74353 355.264893 11075.401367 357.141052 1530.832886 409.274384 2138.010742 415.582581 1678.160156 462.267212 13680.551758 480.277893 18739.296875 498.295685 1426.821777 504.944672 1566.428589 END IONS BEGIN IONS TITLE=CCMSLIB00013579741 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579741 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579741 SCANS=720 51.050415 885.873169 58.557083 1012.263062 67.118813 1377.695801 71.706978 1103.877808 83.237503 1163.698975 108.047844 2262.368652 126.022072 5814.344727 144.080673 1285.49939 159.116577 1960.767334 199.147873 1493.321045 209.133301 2386.6604 210.044113 1403.876343 227.178528 1382.379028 283.355011 1407.695068 319.239777 2363.254883 337.251434 5663.701172 462.270447 4935.613281 END IONS BEGIN IONS TITLE=CCMSLIB00013579742 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9935; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 6C, -5H, 5N, -3O) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579742 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579742 SCANS=721 50.015541 933.008423 51.023315 2536.18457 51.4823 769.81012 53.002514 6153.054199 53.0378 1438.479248 53.03896 23825.525391 53.329357 863.160889 55.018227 9262.737305 55.054596 69964.109375 57.070126 4679.031738 62.355896 873.548645 63.408546 943.89325 65.03875 16065.165039 67.05439 59338.53125 67.205109 1186.329712 69.069954 12375.083008 70.028793 12712.6875 73.132904 894.310303 75.151596 932.755066 77.038635 1226.540649 78.04644 1126.186523 79.054253 76105.359375 81.069939 72452.515625 82.782127 1059.401611 83.049088 5185.417969 83.085495 10718.902344 83.635521 951.572815 85.064804 11206.771484 89.059647 8540.115234 91.05426 108692.078125 93.069946 58650.0 95.049187 5752.032715 95.085556 48084.449219 96.080681 1141.890137 96.332039 1024.508179 97.064758 1170.037354 97.101196 1504.467163 98.699471 1078.85498 103.054283 11628.783203 105.069946 110812.265625 107.081871 1439.882935 107.085579 42675.070312 108.011391 33398.058594 109.064758 1436.414551 109.101242 14946.916992 109.584511 1174.09314 115.054321 12569.317383 116.062057 5743.630371 117.069901 23112.851562 119.085594 58600.148438 121.101311 14592.02832 123.080498 5329.736816 123.116783 3929.872314 125.09626 1370.537476 126.022003 181069.828125 128.062103 26066.132812 129.069885 34503.773438 130.077866 6416.391602 131.085617 35986.484375 133.096603 2128.916504 133.101242 31739.630859 135.080429 1735.18396 135.116821 8522.780273 136.961868 1095.62793 137.096146 1235.872559 137.44664 1047.664673 140.672379 1040.063477 141.06987 14808.8125 142.07785 27834.044922 143.085693 40032.191406 144.093521 6561.935547 145.101273 36506.257812 147.116867 14491.625 149.096176 2149.774658 149.132431 1690.001709 153.070053 6399.135254 154.077927 4346.003418 155.085571 19288.59375 156.093552 12489.851562 157.101242 42355.421875 159.116959 29804.724609 161.132507 5792.51416 163.111816 1344.600342 164.037567 1285.202271 165.043518 1161.580566 165.070114 5659.938965 166.077728 4286.682129 166.242706 1146.564697 167.085587 6656.038086 168.093384 5958.102051 169.101364 18292.996094 170.109116 6237.345703 171.116837 15413.140625 172.124786 1342.689819 173.132645 6827.47168 175.111618 4408.041992 175.14859 1856.773804 179.085205 10091.129883 180.093643 1388.826782 181.101425 8783.014648 183.116928 19507.978516 185.096313 4760.994629 185.132584 16888.367188 187.148193 8285.852539 189.127853 1280.325317 194.109375 5358.770996 195.116852 4850.847168 196.124939 1397.15625 197.132553 5872.186035 199.148361 21999.234375 201.163605 4443.813965 208.064026 27647.103516 209.13266 31573.173828 210.140686 1277.844971 211.148254 8805.549805 213.163788 14995.597656 215.142975 1296.75293 215.180313 1891.446899 219.537308 1024.478149 223.148788 2239.352051 225.163986 5865.806152 227.14299 25114.880859 227.179413 15288.678711 228.107162 1191.375244 229.158417 3914.798096 234.079742 1166.280518 237.163605 2381.138184 239.179535 2651.145264 241.159271 2183.445801 241.195236 5302.763184 243.175323 1812.493774 248.095016 4842.631348 255.174698 1747.380981 293.226013 2135.599365 295.204803 1819.082886 295.241638 2348.129395 309.258087 1937.840942 319.241547 18880.875 337.252594 27914.488281 356.400177 1147.947876 462.266754 18491.220703 END IONS BEGIN IONS TITLE=CCMSLIB00013579743 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9949; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579743 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579743 SCANS=722 53.648861 2447.280273 73.740692 2761.37207 74.841805 2698.90332 81.070404 2534.873047 83.35994 2288.603027 85.064972 3819.755859 90.722633 2360.278564 95.085503 3092.593262 108.011246 3914.470215 109.101669 2737.917725 119.085739 4581.398438 121.10112 2890.83374 126.012405 4070.037109 126.022133 115748.890625 126.131866 2762.22998 135.117462 4704.09668 145.102478 2923.447021 147.117386 4553.922852 159.117218 9934.224609 161.132843 6122.974609 185.133728 4424.277344 193.886154 2731.337158 199.148315 3048.179932 208.064484 6393.033691 209.13385 4275.923828 213.164185 3686.046631 232.708282 2812.397217 319.242737 6642.096191 337.252228 19445.638672 350.064972 3104.896484 355.265167 12686.34082 462.266754 11629.924805 480.276489 17153.158203 END IONS BEGIN IONS TITLE=CCMSLIB00013579744 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579744 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579744 SCANS=723 55.054672 2226.829102 58.955502 1534.26355 67.054398 3560.753662 69.633179 1559.764771 70.408272 1413.723633 70.9468 3094.735596 81.06987 9346.334961 84.916542 1519.933716 88.039162 6491.258789 90.448265 1474.763062 91.054253 3145.759766 93.070068 3913.254395 95.08551 7332.313477 96.662193 1963.750977 98.816109 1521.20105 105.069855 8966.962891 107.08564 3738.826172 107.608917 1737.761963 108.011719 2071.269287 109.100952 3857.771729 119.085686 7223.702148 123.080795 1652.788574 126.022003 34351.164062 133.101379 3291.650391 143.085022 2169.289307 145.101364 7408.235352 157.101776 8021.161621 159.117203 3853.923584 169.101562 1994.505127 171.116745 6912.747559 183.117142 3217.933105 185.132797 3372.156006 199.148804 6935.911133 208.063477 3531.057861 209.132904 11075.321289 211.148331 2661.982178 213.164795 2516.330566 227.143387 6879.445312 227.180008 2099.222412 230.63681 2028.427856 247.162933 1614.74292 293.225739 2094.278564 313.273071 4291.313965 319.240997 14413.743164 337.25235 27885.59375 462.267303 52048.347656 END IONS BEGIN IONS TITLE=CCMSLIB00013579745 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] (((3a,12a,16a)-3,12,16-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579745 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579745 SCANS=724 51.363148 3126.056152 51.463665 2175.807129 52.216343 2483.73999 58.60553 2269.45752 74.685577 2865.006836 85.065063 3009.181152 94.310783 2757.452881 95.085724 7375.979492 107.085854 11472.291016 108.011795 2724.769287 109.101326 3956.297363 111.91787 3472.473145 112.13781 3076.192627 119.085793 9231.522461 121.101669 5590.40918 123.117149 3457.980469 126.022179 76195.59375 126.031639 3660.029541 131.085602 5529.625977 133.10054 4211.863281 135.117035 5459.36377 145.101517 9924.587891 147.117218 6463.248535 149.132828 3325.132568 157.101074 3696.441895 159.116989 16377.37793 161.132797 5720.391602 163.112854 5877.35498 169.101776 2601.170166 171.116882 6606.391602 173.132446 3952.783447 175.149109 2886.792969 183.116898 5198.629883 185.132507 9682.619141 187.148224 4924.447754 197.132706 5572.013672 199.097122 2772.640625 199.148438 18769.359375 201.104004 3184.905518 201.163971 3141.321045 208.063583 17574.605469 209.132568 28621.638672 211.148193 6629.782227 213.163467 16671.96875 225.164719 6290.492676 227.144089 24312.869141 227.180099 11092.157227 229.159637 5958.229004 237.162537 6572.026855 241.159195 3293.714111 241.195755 9181.494141 259.513519 3053.645508 293.227356 5613.12793 295.208252 3569.312744 295.242096 3827.500732 319.242371 38706.964844 337.253143 65617.859375 355.259552 3117.428955 462.26828 60177.753906 END IONS BEGIN IONS TITLE=CCMSLIB00013579746 PEPMASS=498.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9939; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579746 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579746 SCANS=725 52.395496 974.679565 55.055084 1359.407959 55.193748 897.240784 57.034092 1394.290527 59.049572 16226.892578 67.05497 1473.432007 69.070427 1263.901001 76.327148 944.129639 76.739861 1077.64624 81.070007 8328.149414 85.065346 1666.932129 90.055084 12168.947266 91.054695 1289.976929 93.070816 4748.373047 95.086411 6601.308594 105.070587 3518.246582 107.08577 8308.807617 108.012405 1464.578613 109.10247 5487.888672 115.076614 2658.548828 117.091972 2308.192383 119.086609 2452.311768 121.102554 5120.705078 123.118187 1392.672607 126.022125 59479.085938 128.018478 1145.529419 131.086731 2296.810547 133.102966 6652.396973 135.118332 5500.90918 143.08728 1254.374146 145.10318 4938.083496 147.118622 6229.229004 149.133286 2798.507568 155.086578 1089.21875 157.102951 2351.977539 159.11911 11392.082031 161.133392 3495.460938 163.112823 1104.137573 163.149155 1794.590088 169.103119 1919.923462 173.13533 1187.123901 175.15004 2214.944092 177.129013 1623.365967 183.119919 1483.500244 185.134445 2083.137939 199.151627 5885.687988 203.145584 1590.097656 208.067169 6965.421387 209.132767 7891.496094 210.137939 1611.607422 211.151306 5737.555664 213.167145 5911.749512 215.182404 6751.396484 225.166977 1537.933228 227.147339 6458.851074 229.160217 1971.792969 248.330841 1186.256592 293.930878 1132.685425 319.246674 6224.072266 321.26236 1504.185791 337.253082 8171.529785 339.270508 2209.817383 445.905609 1384.066895 447.355652 1511.850708 462.275299 4386.468262 464.282562 10025.322266 497.2789 1152.439209 END IONS BEGIN IONS TITLE=CCMSLIB00013579747 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9951; sirius atomic difference: -5H, 9N, -2O; buddy atomic difference: 4C, -1H, 3N) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579747 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579747 SCANS=726 55.018429 1750.155151 55.054817 2894.268311 56.050018 3155.269287 60.027908 1431.147949 63.900578 1227.134155 67.054512 5573.966797 69.070297 3008.237549 70.065376 3977.309326 70.196487 1296.968506 71.049461 1272.212769 72.081085 3068.515869 74.023773 1278.716431 74.06073 1769.729248 79.054352 9152.072266 81.070145 10353.300781 83.085777 1250.549927 84.081009 3630.881836 85.065102 1987.119019 86.096466 6922.711426 91.054214 7776.73291 93.069954 10456.12207 95.049347 2099.41748 95.059982 1993.476929 95.085648 8165.700195 98.060043 2815.339355 99.044128 1252.715942 100.075768 6192.523926 101.059715 5029.524902 102.055504 1784.474731 103.03772 1664.026611 104.106895 2123.776855 105.069893 17950.837891 107.049416 2478.714844 107.085487 6111.703613 108.01075 1787.266602 109.064804 5899.043945 109.101128 3354.366699 110.07132 19750.134766 117.069901 3361.807861 118.086319 11804.665039 119.085495 7624.160645 120.080688 6851.998535 121.064827 3369.327881 121.101288 6362.304199 122.09594 2809.599609 123.080879 2030.796021 126.021851 36555.183594 129.069794 3333.435791 131.085693 7074.604004 132.102097 1722.097656 133.064819 2738.345215 133.101166 4690.775391 134.096481 1817.895264 135.116623 2695.981201 137.045685 4828.136719 137.059448 2839.615967 137.09581 1868.252319 138.049561 1704.373535 140.070129 3847.648926 140.106674 1609.022583 141.070435 1585.810669 142.865128 1953.590332 143.08577 4367.867188 145.101074 10093.682617 147.080399 2009.379761 147.116989 4879.354492 148.11174 2186.853027 149.060196 1676.254761 149.096115 2567.851074 149.13266 1701.479492 151.111526 1642.906982 155.085419 2724.071289 155.098404 1653.037842 156.065002 1900.355957 156.076767 11918.488281 157.101639 5805.213867 159.117554 8657.72168 161.096283 1847.636108 161.133163 4094.753906 162.112289 6701.612793 162.124008 1489.703491 163.111633 1898.134888 166.052826 2037.285034 169.100204 2370.665771 171.117371 6814.95166 173.132263 3243.441162 175.111465 2618.039062 176.143295 2403.519287 183.11618 2961.744873 185.095337 2087.667236 185.131989 4337.879395 187.149567 2125.165039 197.132111 2983.526367 199.148376 7804.704102 202.066971 2315.263916 206.808899 1610.870728 208.062927 7954.269043 208.864609 1666.636963 209.13208 11133.420898 211.149109 2740.658447 213.163574 10639.973633 215.178482 1852.868408 223.058472 1622.621948 223.147308 2561.671143 225.164398 4335.801758 227.143204 12045.917969 227.178619 4528.596191 229.157578 1839.245361 239.178665 1934.556274 241.195374 6064.099609 295.243011 2029.193359 309.259033 1948.732178 319.241455 11654.410156 325.679016 1609.436279 326.24762 14709.90918 337.25296 26343.845703 452.290222 5711.88916 462.266632 28660.869141 480.28067 4541.514648 498.292572 21868.498047 END IONS BEGIN IONS TITLE=CCMSLIB00013579748 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9943; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435575, taurohyocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579748 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579748 SCANS=727 58.570663 1178.77063 81.070068 1893.880371 85.064613 1999.148071 95.085655 2425.484375 105.070023 2564.112793 108.011459 2727.369873 108.594467 1337.026733 109.101501 2786.677979 126.022003 134492.3125 131.085373 1976.586792 133.101105 1704.63855 135.117676 1426.79248 145.101044 3030.581543 147.117233 4832.631348 149.132156 1544.86499 159.117264 11723.94043 161.132736 8113.294434 171.117264 1516.483276 173.133057 3074.430908 175.112274 1614.411865 175.1483 1950.16687 185.134018 1539.675537 191.144333 1224.563843 199.147385 1314.80188 208.063293 1940.902588 209.133224 2081.589844 213.163422 1771.88501 223.150345 2104.985596 227.141586 2019.640259 227.609436 1497.485718 309.256104 1679.229736 319.241638 7176.980469 337.252197 12690.880859 355.264252 12372.243164 373.276337 2499.970459 462.266357 5342.982422 480.277954 14439.375 END IONS BEGIN IONS TITLE=CCMSLIB00013579749 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9939; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579749 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579749 SCANS=728 55.05468 12748.924805 57.07058 1701.615845 60.003788 1136.123779 67.054489 18927.59375 69.070732 7019.511719 69.74514 1246.832397 79.054344 22337.273438 81.065659 2407.781494 81.069916 44627.589844 83.04985 1580.3479 83.086342 7297.661133 85.064758 29867.710938 86.068657 1506.126221 86.097008 2697.520752 88.934456 1412.118774 91.055061 23611.189453 93.069817 29600.890625 95.049789 2460.968994 95.085457 39333.628906 96.089798 1534.557373 97.065742 3266.767822 97.101883 3100.985352 104.058228 1643.780518 105.069878 39299.570312 106.074112 2354.747559 107.085487 73275.632812 108.011269 26057.990234 108.089958 6240.695312 109.065559 2227.034912 109.101166 31796.849609 110.105568 2520.834229 111.081268 2578.582764 117.069893 23005.28125 119.07814 2616.938232 119.085648 49403.949219 119.659393 1317.160645 120.089722 1673.146729 121.101379 32703.796875 122.105331 4394.488281 123.08062 10978.635742 123.116844 18392.214844 125.097237 5419.463379 126.013458 33079.8125 126.022026 579206.875 127.026382 12185.139648 127.059334 1630.512939 128.017838 17140.595703 128.02684 1527.975464 129.071747 6484.353027 131.085693 38596.054688 132.090088 3269.91748 133.101303 59672.648438 134.106216 7318.481445 135.081146 4548.056641 135.116974 49100.511719 136.121429 2826.524658 137.098038 7825.097168 139.56044 1343.865234 143.087463 26910.859375 144.09053 1537.042847 145.101135 54107.542969 146.106567 7528.595703 147.099365 1697.240112 147.116974 58285.726562 148.122391 7669.564941 149.098236 9203.745117 149.134476 13166.146484 151.113602 8979.650391 155.085648 10538.477539 157.101013 49437.667969 158.104309 11139.924805 159.104462 7342.137695 159.116669 125312.867188 160.1203 15565.110352 161.132477 39846.753906 162.125107 1442.418579 162.137894 5746.144043 163.113953 6565.055176 163.149704 5362.481934 164.039536 8260.022461 165.128937 2726.346436 167.087875 2583.75415 169.101151 19009.025391 170.107086 2087.702393 171.116669 38981.449219 172.122635 2985.799805 173.09845 5964.852051 173.132706 22689.130859 174.137619 3275.119141 175.113998 5778.641602 175.150696 16508.166016 177.130096 13613.333984 180.035355 1815.161987 181.103378 5593.816406 183.116959 42656.925781 184.123444 6897.015625 185.096329 18060.083984 185.132553 51905.660156 186.102219 2595.503662 186.138702 9302.40625 187.114868 7186.723633 187.148224 17780.689453 189.130035 10370.594727 189.166809 6556.783203 191.145889 2508.405762 195.119659 8501.427734 196.125076 2171.151123 197.132553 27931.578125 198.138992 1955.083984 199.114426 3316.784668 199.148315 74296.046875 200.151657 10355.551758 201.132309 1446.969727 201.164368 13575.234375 203.146301 6247.682617 207.118607 2398.243164 208.063919 72750.929688 209.069321 6170.593262 209.104553 6665.184082 209.132477 173319.234375 210.136139 37176.933594 211.148529 42666.59375 212.153824 6232.59375 213.132248 2380.286621 213.163727 63013.59375 214.168243 12171.524414 215.145828 3362.965332 215.179153 10440.880859 217.16153 6563.019531 222.081757 1624.577393 223.148102 25292.599609 224.1539 5553.129883 225.163818 46376.164062 226.170868 8119.92041 227.122559 6636.961426 227.142929 110625.265625 227.1828 26800.869141 228.146301 20776.669922 228.186325 6309.011719 229.158508 14154.891602 230.165665 1710.581055 231.178497 10691.365234 232.179367 1460.503906 234.081482 3281.536377 235.150894 3099.87207 237.164017 13905.707031 238.169647 2054.508789 239.183044 6825.398926 241.158249 16073.644531 241.198761 9513.880859 242.165909 2763.62085 242.201019 1556.685791 243.174942 13783.625 245.193008 6198.405273 248.097031 5551.675781 249.167053 5846.734863 253.197083 3299.72168 254.20079 1577.152588 255.177063 3414.927979 257.19281 1617.684326 260.096741 1746.865234 262.115784 1786.468506 263.183319 9726.858398 264.068115 1437.559814 265.197449 2740.309814 274.113281 2068.442383 277.197601 6284.269043 279.213745 2772.279785 293.229462 5868.39502 294.233124 2047.014771 295.209991 5824.511719 295.243408 3416.80249 302.145966 2172.314453 309.226074 1628.120972 309.259949 3273.508057 319.205994 6158.651367 319.241364 116859.789062 320.244293 29462.691406 321.252869 2307.884521 328.160797 2613.769287 337.215027 6315.539062 337.251831 133144.453125 338.255096 36117.945312 339.264038 3237.964355 352.161621 2228.080322 353.304657 1718.25061 354.176849 3427.223633 355.268005 6618.107422 366.179718 2873.772461 447.346039 12038.993164 453.533722 1409.393433 462.267426 54372.566406 463.27063 19407.486328 464.275513 3129.784912 480.282288 1951.629395 END IONS BEGIN IONS TITLE=CCMSLIB00013579750 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] Candidate Trihydroxylated bile acid (delta mass 88.9908; sirius atomic difference: 2C, 3H, 1N, 1O, 1S; buddy atomic difference: 5C, -1H, 1N, 1O; spectral library match to CCMSLIB00005435562, taurocholic acid) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579750 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579750 SCANS=729 51.363235 2088.447998 79.054634 3432.03833 81.070114 4978.610352 85.065063 4152.132324 85.102097 2673.95166 95.085602 4893.037598 102.693176 2842.658203 105.070183 4055.816162 107.085747 5532.653809 108.012001 2821.805664 109.101456 6036.674316 119.085632 3776.359375 121.101532 6768.748047 126.022194 83982.96875 131.085037 3804.550781 133.101318 4640.432129 135.11734 5902.549316 145.101181 8258.612305 147.117111 9636.337891 157.101715 7819.746094 159.117813 14240.144531 161.132355 4763.918945 171.118011 6299.753418 172.442001 3041.911621 185.097122 3597.589844 185.133347 4984.147461 197.133469 4285.355469 199.148193 17873.191406 201.164154 3817.037598 208.064117 14573.917969 209.132996 27570.066406 211.148087 6111.077637 213.1651 16768.039062 215.178864 3958.708984 223.148376 3762.865234 225.164398 7649.732422 227.14415 26114.152344 227.179703 14125.720703 229.159943 4540.566406 237.164093 3913.837402 241.159027 7727.488281 241.195694 8180.887695 243.174561 3515.771484 248.096558 3946.176025 277.199829 3924.735107 295.2052 3896.511719 295.243073 3302.341553 311.115265 3249.291992 319.242157 37109.535156 337.253113 62383.984375 462.269104 58574.878906 END IONS BEGIN IONS TITLE=CCMSLIB00013579751 PEPMASS=498.289 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-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3_7a_12a-(OH)3] 2-((4R)-4-((3R,5S,7R,9S,10S,13S,14S,16R)-3,7,16-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579751 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579751 SCANS=730 50.265957 2282.276367 50.571426 2020.009766 51.421688 2383.133057 55.055149 5662.102051 61.020771 2895.697998 65.178993 2073.987305 67.055077 5082.489258 79.055321 2298.505371 81.070702 27589.955078 83.086128 4884.383301 85.065544 13901.109375 87.841377 3111.174805 91.055107 3519.632812 92.4132 2697.942139 93.070473 15972.570312 94.064079 2500.672119 95.086304 24979.238281 97.065147 4240.949707 97.101807 6179.589355 99.081169 4746.334961 104.393562 2551.889404 105.070366 11116.693359 107.086159 19524.271484 108.011856 13389.960938 108.088722 2754.390137 109.065193 3257.760986 109.101753 15778.583008 111.081146 3819.871826 119.085808 15092.641602 121.101486 15777.279297 123.080719 10635.445312 123.117462 6485.743164 125.096504 4747.5 126.022339 406923.15625 126.062599 4177.058105 128.018356 5001.885254 131.085861 17865.517578 133.101685 15846.303711 135.117096 13565.381836 137.096741 5438.506348 139.112335 3664.760742 143.086243 3835.583496 145.101212 18601.662109 147.117218 25368.082031 149.096664 6610.149902 149.13327 10947.077148 151.075775 4873.460938 151.112015 4567.016602 154.12291 79238.242188 155.08522 3525.08252 155.126572 5738.186523 157.101562 16277.558594 159.117157 47956.761719 161.133118 20443.015625 163.112503 6476.962402 169.101471 4021.884033 171.116943 13352.371094 173.133011 15299.46875 175.112228 5395.384277 175.148849 11328.698242 177.128113 12018.210938 181.101303 2775.866699 183.117813 10174.571289 185.095367 2664.917236 185.132675 23406.527344 187.148483 5307.191895 189.128204 5165.452148 191.143295 4160.175781 196.02861 3606.859375 197.133133 5965.187988 199.148972 38388.058594 201.163895 5632.913086 203.143951 5021.662109 208.064255 502872.6875 209.067368 2923.803467 209.133057 88877.578125 211.148773 14385.337891 213.164322 98278.015625 215.143326 13401.649414 215.179825 10834.862305 217.158493 3569.302979 222.080322 16185.588867 223.148468 6230.783691 225.163956 13507.566406 227.143768 43511.28125 227.179123 24471.994141 229.158386 11117.987305 231.174271 3610.278076 234.080032 4423.931152 237.164795 11776.748047 239.181305 10298.428711 241.158813 12669.707031 241.196014 11315.483398 243.171234 3079.048096 248.094849 10708.532227 249.164612 3936.415283 250.112442 3649.126465 253.19603 14216.380859 254.202988 19693.521484 255.174759 11002.453125 255.211517 16785.341797 262.111786 5998.14209 263.180298 58526.105469 267.174988 3290.219727 275.200775 3630.497314 279.211151 3523.320801 281.191925 10014.875977 295.206116 4812.533691 295.240967 4299.01416 314.143433 3264.300293 319.206848 5154.081055 319.24292 100783.664062 337.253143 375791.0 338.257538 10311.855469 342.174561 3932.294434 355.264984 22749.853516 382.206635 3503.45459 462.267883 43979.539062 480.276367 4057.999512 END IONS BEGIN IONS TITLE=CCMSLIB00013579752 PEPMASS=530.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-MASSQL-BILE-ACID-ISOMER NAME=[BA_core: 3,7-(OH)2] Bile_Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Ipsita Mohanty SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=4 SPECTRUMID=CCMSLIB00013579752 USI=mzspec:GNPS:GNPS-MASSQL-BILE-ACID-ISOMER:accession:CCMSLIB00013579752 SCANS=731 77.881744 1823.165649 79.054626 2388.509521 81.070381 4529.769043 85.065269 4517.809082 88.827789 1668.094849 93.070358 6322.32666 95.049362 2765.632324 95.085831 5962.605469 104.107452 4062.780273 105.070221 5119.975098 105.346107 2051.692627 107.085701 5442.181641 109.101448 5540.268066 119.085625 6058.964844 121.101189 6229.993652 125.095932 2190.519775 126.903381 1914.898804 131.086456 3838.53833 133.101349 5662.109863 135.080612 2107.330566 135.117004 7017.518555 138.021851 32459.679688 143.086121 2633.612793 145.101532 5556.063477 146.105423 1956.126099 147.117035 8178.920898 149.132401 8468.012695 156.032425 135693.9375 159.11705 5466.868652 161.132278 9662.475586 163.111664 4283.734863 163.147385 4196.984375 173.132156 4006.886475 175.112198 5560.657227 175.148254 10667.914062 177.127533 4072.108643 183.117126 2095.643066 184.073105 6285.630859 187.148453 4393.396973 189.163925 8246.207031 191.143494 2811.418945 197.131989 2685.125732 199.148636 3504.970459 201.163483 18689.783203 203.144043 2494.249268 211.147675 5325.0 213.163086 3274.057373 215.17952 20167.957031 227.178757 3563.316406 229.158463 4259.375977 238.074234 15803.513672 239.180374 2685.637695 243.210144 4044.864746 257.191498 3904.792725 279.070007 2284.318848 292.124023 2778.947754 304.12384 2089.37793 318.137329 4072.221191 321.25827 17477.619141 332.149933 3881.460938 339.26825 28236.423828 362.121521 2614.445801 366.479675 2224.408936 412.216827 3848.972656 442.121094 2233.152588 476.279572 4247.350586 477.234894 2373.036133 494.293243 120067.796875 530.270996 4032.832764 530.346191 2819.310059 END IONS