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MassBank Record: PR303796

Corosolic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PR303796
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$SPLASH: splash10-0a4i-0680900000-e2da75d8d63758def1b0
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  95.07881 51.0 51
  109.10365 59.0 59
  119.0735 37.0 37
  119.08548 53.0 53
  121.10058 84.0 84
  123.11009 37.0 37
  133.09981 37.0 37
  145.09598 41.0 41
  145.10693 41.0 41
  147.12038 41.0 41
  155.36934 41.0 41
  157.09804 41.0 41
  159.12057 35.0 35
  159.14494 51.0 51
  161.13503 41.0 41
  163.11215 145.0 145
  163.14227 37.0 37
  173.14127 39.0 39
  177.16081 110.0 110
  178.16052 37.0 37
  179.14043 55.0 55
  186.1228 37.0 37
  187.14961 145.0 145
  189.16368 290.0 290
  190.16881 86.0 86
  191.18034 90.0 90
  201.16225 41.0 41
  201.17514 76.0 76
  203.16556 47.0 47
  203.17969 184.0 184
  204.1731 73.0 73
  205.13792 112.0 112
  205.16049 1000.0 999
  205.19029 49.0 49
  206.16002 112.0 112
  207.17427 176.0 176
  213.13622 41.0 41
  213.16435 104.0 104
  215.18326 55.0 55
  221.18869 35.0 35
  223.17297 69.0 69
  249.18179 120.0 120
  255.21631 35.0 35
  263.20432 37.0 37
  285.25067 35.0 35
  295.24377 41.0 41
  306.4086 71.0 71
  313.22629 37.0 37
  320.78137 41.0 41
  391.32462 43.0 43
  391.349 35.0 35
  409.25162 47.0 47
  409.33957 100.0 100
  409.35464 257.0 257
  410.34302 41.0 41
  410.3558 114.0 114
  410.36642 47.0 47
  411.3363 39.0 39
  411.35181 84.0 84
  427.35507 94.0 94
  437.34082 308.0 308
  438.32498 37.0 37
  438.34161 155.0 155
  455.33353 39.0 39
  455.35754 353.0 353
  456.32925 94.0 94
  456.34341 106.0 106
  456.3656 37.0 37
  457.37784 37.0 37
  459.3685 35.0 35
  468.38995 35.0 35
  472.33994 37.0 37
  473.31418 43.0 43
  473.33182 39.0 39
  473.35812 306.0 306
//

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