MassBank Record: PR300828



 O-Acetylsolasodine; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR300828
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: , Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: O-Acetylsolasodine CH$COMPOUND_CLASS: Spirosolanes and derivatives CH$FORMULA: C29H45NO3 CH$EXACT_MASS: 455.683 CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1 CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3 CH$LINK: INCHIKEY MCQNPWNREVNWDQ-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.160717 AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 456.3472208
PK$SPLASH: splash10-0a4j-1900000000-c3fe1705b85ada23ecd8 PK$NUM_PEAK: 161 PK$PEAK: m/z int. rel.int. 55.05396 7.0 7 67.05511 98.0 98 69.07109 36.0 36 70.0658 154.0 154 71.06585 5.0 5 71.07228 6.0 6 79.05571 84.0 84 81.07095 234.0 234 82.06236 6.0 6 83.0518 8.0 8 83.08652 5.0 5 84.08289 11.0 11 86.09668 8.0 8 91.05524 186.0 186 93.07116 203.0 203 94.07054 16.0 16 94.0778 15.0 15 95.05017 10.0 10 95.07507 16.0 16 95.08645 120.0 120 96.08079 28.0 28 96.08582 15.0 15 97.06749 12.0 12 98.09769 23.0 23 105.07124 311.0 311 106.07368 42.0 42 107.08628 236.0 236 108.08277 12.0 12 108.09195 22.0 22 109.08316 8.0 8 109.0944 29.0 29 109.10241 245.0 245 110.09606 14.0 14 110.10408 23.0 23 110.11115 12.0 12 114.08749 20.0 20 114.09308 58.0 58 115.05285 15.0 15 117.06687 53.0 53 117.07207 128.0 128 118.07238 7.0 7 118.07732 20.0 20 119.08626 166.0 166 120.08614 11.0 11 120.09354 15.0 15 121.08928 14.0 14 121.10255 194.0 194 122.10173 25.0 25 123.08777 7.0 7 123.11361 6.0 6 123.11882 21.0 21 124.11266 125.0 125 125.11635 33.0 33 126.12827 152.0 152 127.12954 9.0 9 127.13714 8.0 8 128.06346 35.0 35 129.07156 240.0 240 130.07684 52.0 52 131.0864 256.0 256 132.09114 27.0 27 133.10275 495.0 495 134.09937 19.0 19 134.10735 46.0 46 135.11414 13.0 13 135.12173 16.0 16 136.11082 8.0 8 136.1188 11.0 11 136.12769 5.0 5 138.12816 16.0 16 141.07004 67.0 67 142.0654 14.0 14 142.07922 272.0 272 143.08714 258.0 258 144.09149 49.0 49 145.08469 8.0 8 145.10228 320.0 320 146.1066 49.0 49 146.11633 7.0 7 147.09319 6.0 6 147.11719 526.0 525 148.12129 73.0 73 149.12952 67.0 67 149.13988 13.0 13 150.12735 27.0 27 150.13429 19.0 19 151.13472 6.0 6 153.06851 5.0 5 153.12862 8.0 8 155.08777 94.0 94 156.09267 40.0 40 157.10216 1000.0 999 158.10521 139.0 139 159.11801 311.0 311 160.12167 42.0 42 161.12987 39.0 39 161.13599 23.0 23 162.13501 14.0 14 163.13454 7.0 7 164.13956 20.0 20 164.15042 16.0 16 166.16066 5.0 5 167.08607 12.0 12 168.09396 15.0 15 169.10271 82.0 82 170.10834 13.0 13 171.11852 158.0 158 172.12027 34.0 34 173.09741 6.0 6 173.12971 33.0 33 173.13806 34.0 34 174.1349 15.0 15 175.14886 6.0 6 176.14682 7.0 7 178.15952 6.0 6 181.09506 5.0 5 182.11295 22.0 22 183.11882 151.0 151 184.11215 10.0 10 184.12505 26.0 26 185.13354 81.0 81 185.14133 21.0 21 186.13071 10.0 10 186.13969 9.0 9 186.15202 6.0 6 187.15018 20.0 20 195.1161 16.0 16 196.12503 19.0 19 197.13356 90.0 90 198.13937 35.0 35 199.13965 14.0 14 199.14955 32.0 32 200.14664 7.0 7 209.13422 33.0 33 210.1391 12.0 12 211.15079 54.0 54 212.15562 17.0 17 212.16301 6.0 6 213.15468 5.0 5 213.16406 6.0 6 216.17441 6.0 6 222.14081 7.0 7 223.14743 21.0 21 224.15648 64.0 64 225.16348 38.0 38 237.1588 7.0 7 238.17418 23.0 23 239.1732 8.0 8 253.19559 103.0 103 254.19785 16.0 16 258.21814 6.0 6 348.27161 6.0 6 362.29022 33.0 33 363.25815 5.0 5 363.28256 9.0 9 364.29672 8.0 8 378.2999 55.0 55 378.31693 251.0 251 379.31937 96.0 96 380.3222 17.0 17 439.34674 5.0 5 //

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