ACCESSION: MSBNK-RIKEN-PR303802
RECORD_TITLE: Corosolic acid; 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$NAME: Corosolic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₀H₄₈O₄
CH$EXACT_MASS: 472.71
CH$SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
CH$IUPAC: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
CH$LINK: INCHIKEY HFGSQOYIOKBQOW-ZSDYHTTISA-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 9.894167
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 473.3625365

PK$SPLASH: splash10-00ls-1900000000-930e72ace5dfa404fbfd
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  81.06567 202.0 202
  91.05006 235.0 235
  91.05563 104.0 104
  92.05794 104.0 104
  93.06143 98.0 98
  95.08199 350.0 350
  95.08758 317.0 317
  105.06876 224.0 224
  105.07536 93.0 93
  107.0871 634.0 633
  108.09127 246.0 246
  109.10323 213.0 213
  117.06877 137.0 137
  119.07815 104.0 104
  119.086 814.0 813
  121.10387 459.0 459
  121.11089 137.0 137
  125.08968 126.0 126
  129.06639 148.0 148
  131.08572 568.0 567
  132.0892 98.0 98
  133.10194 1000.0 999
  135.11066 257.0 257
  135.11821 257.0 257
  143.08786 142.0 142
  144.09567 109.0 109
  147.11839 650.0 649
  148.11696 240.0 240
  149.09541 93.0 93
  149.14461 98.0 98
  150.14163 93.0 93
  152.11403 137.0 137
  153.06934 93.0 93
  158.10413 131.0 131
  159.11473 197.0 197
  161.11195 142.0 142
  161.13327 344.0 344
  164.1131 169.0 169
  165.1221 153.0 153
  171.12234 93.0 93
  173.83638 109.0 109
  177.15794 355.0 355
  177.17114 262.0 262
  187.1496 137.0 137
  189.15666 230.0 230
  189.16946 164.0 164
  201.15753 153.0 153
  201.17044 131.0 131
  203.15919 115.0 115
  203.18834 230.0 230
  213.1566 109.0 109
  230.20131 93.0 93
//