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MassBank Record: MSBNK-RIKEN-PR303794

Corosolic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR303794
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$SPLASH: splash10-00r2-1900000000-ad4e1d9f61d126a03055
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.05119 78.0 78
  69.06978 105.0 105
  71.08629 66.0 66
  79.05293 117.0 117
  81.06959 125.0 125
  81.07241 66.0 66
  93.07186 66.0 66
  95.08294 246.0 246
  105.07065 90.0 90
  107.03849 82.0 82
  107.07722 66.0 66
  107.08643 250.0 250
  109.09879 86.0 86
  117.06778 66.0 66
  119.08327 441.0 441
  119.08966 367.0 367
  121.06837 82.0 82
  121.09955 1000.0 999
  123.12657 74.0 74
  131.08557 70.0 70
  133.09337 148.0 148
  133.10167 332.0 332
  134.10315 78.0 78
  144.08929 98.0 98
  145.0975 270.0 270
  147.11095 250.0 250
  147.12036 387.0 387
  148.11726 102.0 102
  159.11195 70.0 70
  159.12283 82.0 82
  161.12967 125.0 125
  163.10989 215.0 215
  164.11743 78.0 78
  173.13029 78.0 78
  174.14476 82.0 82
  175.13373 66.0 66
  176.14786 78.0 78
  177.16429 98.0 98
  177.17674 105.0 105
  178.16507 98.0 98
  185.14928 66.0 66
  189.15414 62.0 62
  189.16177 242.0 242
  203.18512 82.0 82
  205.16599 156.0 156
//

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