ACCESSION: MSBNK-RIKEN-PR303811
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$SPLASH: splash10-0udi-0890100000-138201007b6688a868c7
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  81.06402 40.0 40
  81.07502 47.0 47
  95.08821 72.0 72
  95.0913 36.0 36
  97.08909 40.0 40
  105.06356 36.0 36
  105.52493 57.0 57
  107.08669 83.0 83
  119.08491 91.0 91
  121.09966 45.0 45
  133.10416 36.0 36
  135.10008 38.0 38
  135.10902 45.0 45
  136.1144 45.0 45
  142.04927 42.0 42
  147.11388 38.0 38
  149.12416 49.0 49
  150.14319 42.0 42
  151.15285 36.0 36
  153.08855 40.0 40
  153.09874 36.0 36
  157.09262 38.0 38
  159.10408 72.0 72
  161.12758 42.0 42
  161.1366 85.0 85
  162.13815 49.0 49
  163.10358 42.0 42
  163.11157 38.0 38
  163.11934 45.0 45
  163.14543 47.0 47
  163.15105 110.0 110
  164.12462 45.0 45
  165.11952 36.0 36
  175.13492 38.0 38
  175.14998 127.0 127
  176.15546 51.0 51
  177.12376 42.0 42
  177.15543 38.0 38
  177.1692 176.0 176
  178.15993 47.0 47
  179.14043 42.0 42
  179.16902 40.0 40
  187.11084 36.0 36
  187.14944 138.0 138
  187.21254 87.0 87
  187.33141 38.0 38
  189.15501 166.0 166
  189.16811 178.0 178
  190.16019 47.0 47
  191.17828 38.0 38
  191.18617 36.0 36
  191.38678 36.0 36
  192.17892 53.0 53
  192.19223 49.0 49
  201.16138 38.0 38
  201.17082 159.0 159
  203.13849 45.0 45
  203.16559 76.0 76
  203.17972 1000.0 999
  204.14003 45.0 45
  204.17929 170.0 170
  205.15115 219.0 219
  205.1666 180.0 180
  206.16083 38.0 38
  207.17323 121.0 121
  207.17966 40.0 40
  208.18288 38.0 38
  211.1384 51.0 51
  213.17111 102.0 102
  215.1633 36.0 36
  219.14059 36.0 36
  219.17062 136.0 136
  219.20435 42.0 42
  221.19246 57.0 57
  227.17981 36.0 36
  229.20415 49.0 49
  230.20018 47.0 47
  248.68877 49.0 49
  249.17407 57.0 57
  249.19241 42.0 42
  252.19595 40.0 40
  255.21219 53.0 53
  266.694 53.0 53
  271.11081 38.0 38
  325.28192 38.0 38
  353.29007 64.0 64
  367.34821 36.0 36
  381.3631 117.0 117
  384.36911 49.0 49
  409.33835 193.0 193
  409.3541 83.0 83
  410.33551 49.0 49
  410.35056 79.0 79
//