ACCESSION: MSBNK-RIKEN-PR303780
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$SPLASH: splash10-0a4i-0660900000-2e68e179ed94f3910283
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  109.08733 74.0 74
  121.0966 146.0 146
  121.10341 67.0 67
  123.11742 92.0 92
  135.11803 161.0 161
  145.0999 104.0 104
  147.11229 109.0 109
  149.12842 112.0 112
  149.17274 42.0 42
  159.11057 60.0 60
  159.11604 45.0 45
  163.11037 62.0 62
  163.121 77.0 77
  163.14987 92.0 92
  164.11726 52.0 52
  173.12769 60.0 60
  175.13152 42.0 42
  175.14751 47.0 47
  175.15778 45.0 45
  177.16833 55.0 55
  179.15005 50.0 50
  187.14374 104.0 104
  188.16075 45.0 45
  189.14455 60.0 60
  189.16357 792.0 791
  190.16736 60.0 60
  203.1581 50.0 50
  203.17538 92.0 92
  203.18948 67.0 67
  204.1898 57.0 57
  205.16061 1000.0 999
  205.1963 194.0 194
  205.24748 55.0 55
  206.16309 102.0 102
  206.1933 45.0 45
  207.17136 191.0 191
  210.43964 67.0 67
  214.16658 42.0 42
  215.17697 89.0 89
  221.1918 50.0 50
  223.15833 45.0 45
  235.16354 119.0 119
  241.20367 65.0 65
  245.19838 47.0 47
  249.18239 52.0 52
  249.19588 97.0 97
  285.26138 42.0 42
  295.24545 136.0 136
  313.23444 50.0 50
  313.25516 45.0 45
  391.3255 45.0 45
  408.75885 42.0 42
  409.35251 811.0 810
  410.34262 154.0 154
  410.37625 117.0 117
  427.35739 161.0 161
  427.37686 42.0 42
  428.35693 171.0 171
  437.30423 52.0 52
  437.32928 114.0 114
  437.34772 159.0 159
  437.37619 50.0 50
  438.35327 226.0 226
  439.34619 55.0 55
  439.36374 47.0 47
  455.3334 52.0 52
  455.3522 278.0 278
  455.36343 129.0 129
  456.34946 266.0 266
  457.35306 42.0 42
  472.35297 52.0 52
  473.34711 136.0 136
  473.36707 496.0 496
  473.3905 92.0 92
//