ACCESSION: MSBNK-RIKEN-PR303786
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$SPLASH: splash10-052s-1900000000-3f7ebc52d5c16cd4d44a
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.07049 103.0 103
  83.06859 114.0 114
  85.07066 194.0 194
  85.10584 120.0 120
  89.10535 143.0 143
  91.05138 114.0 114
  93.05388 131.0 131
  95.08516 280.0 280
  95.09197 97.0 97
  96.08823 143.0 143
  97.09599 280.0 280
  105.0678 143.0 143
  105.07478 217.0 217
  106.06734 160.0 160
  107.08881 1000.0 999
  108.09163 114.0 114
  109.10438 97.0 97
  110.10271 126.0 126
  119.08418 217.0 217
  119.09129 234.0 234
  121.09868 154.0 154
  123.0808 114.0 114
  124.12015 131.0 131
  131.08229 97.0 97
  133.09999 366.0 366
  133.10712 171.0 171
  135.1154 651.0 650
  136.08344 103.0 103
  144.09705 154.0 154
  145.10014 234.0 234
  147.12321 103.0 103
  149.05286 126.0 126
  149.0975 143.0 143
  155.08315 97.0 97
  159.11264 166.0 166
  161.13043 143.0 143
  163.11198 423.0 423
  174.13828 114.0 114
  175.14867 274.0 274
  177.04498 97.0 97
  177.15767 246.0 246
  177.16479 246.0 246
  187.1451 114.0 114
  187.15901 109.0 109
  188.14659 246.0 246
  189.15939 434.0 434
  189.16843 114.0 114
  191.17982 263.0 263
  203.17522 240.0 240
  204.1739 131.0 131
  204.18423 103.0 103
  205.1555 114.0 114
  241.19748 103.0 103
  281.10934 131.0 131
//