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MassBank Record: PR303792

Corosolic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PR303792
RECORD_TITLE: Corosolic acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0a4i-0890100000-2b915e18c02ce7f27fe2
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  84.0532 56.0 56
  93.06836 39.0 39
  107.0761 33.0 33
  107.08492 122.0 122
  108.08604 31.0 31
  119.08396 31.0 31
  121.1003 63.0 63
  134.10623 34.0 34
  137.09924 30.0 30
  137.13026 64.0 64
  145.0981 49.0 49
  145.11253 52.0 52
  147.11618 27.0 27
  148.11516 36.0 36
  149.09895 33.0 33
  151.11148 27.0 27
  160.12161 34.0 34
  161.12532 28.0 28
  163.10593 45.0 45
  163.11479 94.0 94
  163.14462 125.0 125
  163.15236 34.0 34
  164.11583 53.0 53
  164.14966 36.0 36
  167.10777 56.0 56
  172.1239 39.0 39
  173.13699 28.0 28
  175.13472 31.0 31
  175.14516 30.0 30
  175.15617 34.0 34
  176.15448 31.0 31
  177.14915 58.0 58
  177.17146 30.0 30
  178.16144 94.0 94
  187.14679 88.0 88
  189.12308 39.0 39
  189.13913 27.0 27
  189.15488 165.0 165
  189.16391 382.0 382
  190.1691 31.0 31
  192.18219 27.0 27
  193.38889 28.0 28
  195.11211 36.0 36
  201.16434 36.0 36
  202.16541 83.0 83
  203.17482 382.0 382
  204.18718 94.0 94
  205.15851 1000.0 999
  205.19922 119.0 119
  206.16136 127.0 127
  207.168 55.0 55
  207.17632 78.0 78
  207.36754 33.0 33
  208.19255 27.0 27
  215.1801 71.0 71
  217.16226 49.0 49
  217.17393 28.0 28
  219.17593 27.0 27
  219.20682 28.0 28
  221.18497 28.0 28
  227.17949 71.0 71
  267.20389 31.0 31
  281.22729 36.0 36
  295.2475 28.0 28
  296.24283 38.0 38
  313.25711 58.0 58
  314.25879 33.0 33
  331.26306 38.0 38
  366.32703 27.0 27
  401.31497 28.0 28
  409.32904 71.0 71
  409.35281 97.0 97
  437.32745 31.0 31
  437.35522 64.0 64
//

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