ACCESSION: MSBNK-RIKEN-PR303788
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$SPLASH: splash10-0a4i-0690700000-01fa96c1d08296705dd3
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  81.05463 38.0 38
  81.06846 33.0 33
  85.14274 35.0 35
  107.08975 38.0 38
  119.08185 54.0 54
  121.09615 38.0 38
  121.10562 56.0 56
  123.08245 38.0 38
  136.11092 42.0 42
  147.1187 100.0 100
  149.09303 37.0 37
  149.12817 38.0 38
  153.09737 58.0 58
  159.11826 63.0 63
  161.0498 33.0 33
  161.13152 38.0 38
  163.11369 71.0 71
  163.87982 38.0 38
  164.11037 42.0 42
  164.11745 38.0 38
  167.10628 35.0 35
  173.12639 48.0 48
  175.1107 35.0 35
  175.15103 165.0 165
  177.13835 48.0 48
  177.16101 137.0 137
  177.16869 92.0 92
  179.10419 102.0 102
  179.13782 71.0 71
  186.13422 52.0 52
  187.14401 35.0 35
  188.16014 77.0 77
  189.15782 156.0 156
  189.16992 71.0 71
  191.1821 38.0 38
  195.57423 46.0 46
  202.17235 52.0 52
  203.15239 38.0 38
  203.18205 125.0 125
  205.15509 1000.0 999
  205.16301 417.0 417
  205.19525 113.0 113
  206.16333 42.0 42
  206.17233 96.0 96
  207.16931 42.0 42
  207.17755 113.0 113
  211.16258 40.0 40
  215.18034 77.0 77
  219.20903 46.0 46
  223.16542 42.0 42
  229.15872 38.0 38
  229.18997 88.0 88
  231.17732 40.0 40
  241.18071 58.0 58
  243.2162 37.0 37
  248.17477 48.0 48
  249.17664 110.0 110
  257.96652 75.0 75
  266.18857 37.0 37
  284.50159 33.0 33
  321.26196 33.0 33
  340.27396 33.0 33
  357.99091 33.0 33
  382.33276 40.0 40
  382.35428 33.0 33
  391.33597 71.0 71
  409.35437 508.0 507
  410.34079 177.0 177
  410.35834 71.0 71
  412.37061 38.0 38
  427.34766 52.0 52
  428.36798 38.0 38
  431.03152 33.0 33
  437.32626 35.0 35
  437.34622 206.0 206
  437.35831 92.0 92
  438.3367 35.0 35
  438.358 87.0 87
  447.09271 33.0 33
  455.33881 181.0 181
  455.36368 142.0 142
  456.36075 40.0 40
  473.34534 79.0 79
  473.36496 467.0 467
//