ACCESSION: MSBNK-RIKEN-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-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$SPLASH: splash10-0a4j-1900000000-c3fe1705b85ada23ecd8
PK$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
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  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
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  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
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  121.10255 194.0 194
  122.10173 25.0 25
  123.08777 7.0 7
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  125.11635 33.0 33
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  127.12954 9.0 9
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  131.0864 256.0 256
  132.09114 27.0 27
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  184.11215 10.0 10
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  198.13937 35.0 35
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  379.31937 96.0 96
  380.3222 17.0 17
  439.34674 5.0 5
//