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MassBank Record: PR303800

Corosolic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PR303800
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$SPLASH: splash10-0a4i-0961000000-4e0c04785448cbc3874e
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  95.08581 123.0 123
  105.06986 69.0 69
  107.08256 37.0 37
  109.09679 54.0 54
  111.11335 32.0 32
  121.09735 41.0 41
  121.11024 39.0 39
  122.1144 50.0 50
  123.11865 41.0 41
  133.09792 136.0 136
  135.11609 37.0 37
  135.12184 47.0 47
  145.0976 56.0 56
  147.11595 93.0 93
  148.12309 34.0 34
  149.10599 34.0 34
  159.12184 43.0 43
  161.13098 138.0 138
  161.13896 71.0 71
  162.12755 54.0 54
  163.09825 37.0 37
  163.10434 34.0 34
  163.14845 248.0 248
  165.11446 47.0 47
  165.14104 69.0 69
  167.11087 49.0 49
  173.13129 63.0 63
  175.14919 114.0 114
  176.15048 39.0 39
  177.15678 129.0 129
  177.16483 153.0 153
  179.13338 39.0 39
  185.08693 35.0 35
  187.14432 32.0 32
  187.15799 43.0 43
  188.15851 43.0 43
  189.12862 39.0 39
  189.15825 267.0 267
  189.16617 181.0 181
  190.17166 69.0 69
  191.16916 75.0 75
  191.17706 34.0 34
  193.12164 47.0 47
  193.18602 39.0 39
  201.15919 47.0 47
  203.18018 328.0 328
  205.15881 1000.0 999
  205.1815 56.0 56
  206.15594 118.0 118
  206.16762 37.0 37
  207.16914 45.0 45
  207.18091 45.0 45
  215.13696 34.0 34
  215.1723 37.0 37
  215.19543 34.0 34
  217.19182 39.0 39
  218.20172 39.0 39
  219.16934 37.0 37
  220.17766 35.0 35
  225.16411 39.0 39
  231.19862 39.0 39
  245.20062 39.0 39
  249.18515 34.0 34
  259.23428 32.0 32
  281.22281 39.0 39
  295.24203 99.0 99
  295.26083 32.0 32
  313.24814 32.0 32
  313.26413 47.0 47
  314.25235 63.0 63
  314.26691 32.0 32
  322.25845 41.0 41
  340.25223 50.0 50
  391.33459 65.0 65
  391.35391 37.0 37
  413.39001 32.0 32
  431.72217 45.0 45
  437.34985 39.0 39
//

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