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MassBank Record: MSBNK-RIKEN-PR310390

Corosolic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310390
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: Annotation level-1

CH$NAME: Corosolic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C30H48O4
CH$EXACT_MASS: 472.71
CH$SMILES: CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
CH$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)
CH$LINK: INCHIKEY HFGSQOYIOKBQOW-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 9.89
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 473.36254

PK$SPLASH: splash10-0a4i-0660900000-2186009d387c190d20cb
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  109.08733 30.0 74
  121.0966 59.0 146
  121.10341 27.0 67
  123.11742 37.0 92
  135.11803 65.0 161
  145.0999 42.0 104
  147.11229 44.0 109
  149.12842 45.0 112
  149.17274 17.0 42
  159.11057 24.0 59
  159.11604 18.0 45
  163.11037 25.0 62
  163.121 31.0 77
  163.14987 37.0 92
  164.11726 21.0 52
  173.12769 24.0 59
  175.13152 17.0 42
  175.14751 19.0 47
  175.15778 18.0 45
  177.16833 22.0 55
  179.15005 20.0 50
  187.14374 42.0 104
  188.16075 18.0 45
  189.14455 24.0 59
  189.16357 319.0 791
  190.16736 24.0 59
  203.1581 20.0 50
  203.17538 37.0 92
  203.18948 27.0 67
  204.1898 23.0 57
  205.16061 403.0 999
  205.1963 78.0 193
  205.24748 22.0 55
  206.16309 41.0 102
  206.1933 18.0 45
  207.17136 77.0 191
  210.43964 27.0 67
  214.16658 17.0 42
  215.17697 36.0 89
  221.1918 20.0 50
  223.15833 18.0 45
  235.16354 48.0 119
  241.20367 26.0 64
  245.19838 19.0 47
  249.18239 21.0 52
  249.19588 39.0 97
  285.26138 17.0 42
  295.24545 55.0 136
  313.23444 20.0 50
  313.25516 18.0 45
  391.3255 18.0 45
  408.75885 17.0 42
  409.35251 327.0 811
  410.34262 62.0 154
  410.37625 47.0 117
  427.35739 65.0 161
  427.37686 17.0 42
  428.35693 69.0 171
  437.30423 21.0 52
  437.32928 46.0 114
  437.34772 64.0 159
  437.37619 20.0 50
  438.35327 91.0 226
  439.34619 22.0 55
  439.36374 19.0 47
  455.3334 21.0 52
  455.3522 112.0 278
  455.36343 52.0 129
  456.34946 107.0 265
  457.35306 17.0 42
  472.35297 21.0 52
  473.34711 55.0 136
  473.36707 200.0 496
  473.3905 37.0 92
//

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