ACCESSION: MSBNK-RIKEN-PR303831
RECORD_TITLE: Maslinic 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$NAME: Maslinic acid
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₃₀H₄₈O₄
CH$EXACT_MASS: 472.71
CH$SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
CH$IUPAC: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1
CH$LINK: INCHIKEY MDZKJHQSJHYOHJ-LLICELPBSA-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 9.771733
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$SPLASH: splash10-0pb9-0680900000-069448c87010e4454e5b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  67.04485 78.0 78
  77.75529 59.0 59
  93.07038 70.0 70
  107.08721 75.0 75
  109.10569 84.0 84
  119.08836 123.0 123
  121.10625 56.0 56
  135.12175 73.0 73
  147.11005 101.0 101
  147.11864 201.0 201
  163.11024 47.0 47
  163.15482 89.0 89
  167.13312 56.0 56
  175.14978 196.0 196
  177.16492 126.0 126
  187.15041 128.0 128
  189.15225 162.0 162
  189.16516 137.0 137
  189.17564 56.0 56
  190.16283 70.0 70
  192.18484 61.0 61
  193.12349 56.0 56
  193.18767 61.0 61
  201.15953 179.0 179
  202.1758 50.0 50
  202.78622 56.0 56
  203.1819 693.0 692
  204.18776 59.0 59
  205.16371 103.0 103
  207.15611 67.0 67
  207.1759 302.0 302
  208.18382 53.0 53
  219.18457 103.0 103
  221.18936 64.0 64
  229.20068 67.0 67
  231.17184 67.0 67
  231.20264 70.0 70
  232.22101 87.0 87
  233.18562 56.0 56
  235.17422 70.0 70
  241.20341 56.0 56
  247.16359 59.0 59
  249.17505 56.0 56
  249.18546 61.0 61
  271.22977 47.0 47
  293.20984 61.0 61
  295.25055 70.0 70
  329.12543 56.0 56
  409.32565 103.0 103
  409.34811 1000.0 999
  409.37372 56.0 56
  410.35385 251.0 251
  411.36145 64.0 64
  427.35141 53.0 53
  427.3642 78.0 78
  429.3674 61.0 61
  437.33179 145.0 145
  437.34863 142.0 142
  438.35669 56.0 56
  439.30353 56.0 56
  455.33563 128.0 128
  458.37769 47.0 47
  473.36722 358.0 358
//