ACCESSION: MSBNK-RIKEN-PR303784
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$SPLASH: splash10-0a4i-0791000000-a782626a1cc493751eee
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  81.06824 31.0 31
  95.06789 39.0 39
  95.07783 37.0 37
  95.08423 89.0 89
  96.08575 31.0 31
  105.07023 42.0 42
  107.08595 39.0 39
  119.08591 26.0 26
  121.09074 26.0 26
  121.10425 34.0 34
  123.11436 37.0 37
  133.07428 28.0 28
  135.12233 59.0 59
  137.13046 28.0 28
  145.08359 31.0 31
  147.11505 55.0 55
  155.9807 26.0 26
  161.13701 37.0 37
  162.14061 30.0 30
  163.11058 76.0 76
  163.14278 69.0 69
  163.15474 37.0 37
  164.11656 26.0 26
  175.14651 148.0 148
  177.08505 26.0 26
  177.15311 26.0 26
  177.16571 98.0 98
  178.96329 26.0 26
  182.13098 36.0 36
  187.1329 40.0 40
  187.14743 106.0 106
  189.14543 31.0 31
  189.16577 277.0 277
  190.16959 159.0 159
  191.17831 73.0 73
  193.15718 45.0 45
  199.1434 31.0 31
  200.14114 26.0 26
  201.15582 26.0 26
  202.16399 26.0 26
  203.1774 168.0 168
  203.18489 148.0 148
  204.18475 79.0 79
  205.15869 1000.0 999
  206.15912 69.0 69
  206.1705 28.0 28
  207.16319 28.0 28
  207.18176 33.0 33
  210.24075 64.0 64
  215.17781 115.0 115
  218.20016 40.0 40
  222.19189 33.0 33
  223.16571 42.0 42
  229.19418 92.0 92
  235.17795 26.0 26
  249.98911 33.0 33
  285.27139 31.0 31
  295.23627 44.0 44
  295.24875 84.0 84
  296.23334 70.0 70
  296.24826 30.0 30
  313.25662 55.0 55
  314.25656 69.0 69
  321.25275 33.0 33
  326.87787 28.0 28
  336.26178 28.0 28
  353.27835 47.0 47
  391.32162 28.0 28
  392.33951 65.0 65
  395.30045 31.0 31
  409.34579 56.0 56
  409.36078 36.0 36
  438.34113 26.0 26
//