ACCESSION: MSBNK-RIKEN-PR300808
RECORD_TITLE: O-Acetylsolasodine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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$SPLASH: splash10-0a4i-1900000000-c918b3a10a1f30897f9d
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  67.05508 91.0 91
  68.05212 5.0 5
  68.05926 6.0 6
  69.06944 19.0 19
  69.0755 10.0 10
  70.0665 163.0 163
  77.04105 8.0 8
  79.05465 106.0 106
  81.07106 196.0 196
  82.07475 16.0 16
  83.05148 8.0 8
  83.0906 12.0 12
  91.05524 178.0 178
  92.05904 17.0 17
  93.07049 164.0 164
  94.06561 18.0 18
  94.07685 14.0 14
  95.04819 7.0 7
  95.06792 8.0 8
  95.0748 10.0 10
  95.08667 139.0 139
  96.08231 25.0 25
  96.08798 11.0 11
  97.0697 8.0 8
  98.09789 32.0 32
  105.07004 330.0 330
  106.07229 38.0 38
  107.08623 229.0 229
  108.08202 7.0 7
  108.0889 14.0 14
  109.06904 6.0 6
  109.10159 194.0 194
  110.09825 10.0 10
  110.10491 31.0 31
  111.10572 7.0 7
  112.11261 7.0 7
  114.0899 21.0 21
  114.09628 23.0 23
  115.05643 17.0 17
  115.09432 5.0 5
  117.05962 10.0 10
  117.06992 104.0 104
  118.07402 24.0 24
  119.08608 148.0 148
  120.09049 17.0 17
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  121.10231 160.0 160
  122.09554 20.0 20
  122.10486 12.0 12
  122.11156 9.0 9
  123.10317 9.0 9
  123.1144 13.0 13
  123.12402 9.0 9
  124.11317 155.0 155
  125.11779 24.0 24
  126.10783 6.0 6
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  127.118 15.0 15
  127.13036 12.0 12
  128.06253 28.0 28
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  185.13303 80.0 80
  186.12097 5.0 5
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  195.11819 30.0 30
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  198.14389 9.0 9
  199.14735 46.0 46
  202.15714 10.0 10
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  216.17659 16.0 16
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  379.31799 91.0 91
  380.3237 6.0 6
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//