ACCESSION: MSBNK-RIKEN-PR303824
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$SPLASH: splash10-0zfr-0590000000-e46e4ba4aca2e612b1d5
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  79.05878 70.0 70
  95.08423 74.0 74
  105.06573 33.0 33
  107.07852 136.0 136
  121.10629 39.0 39
  135.11961 120.0 120
  149.1378 117.0 117
  154.09271 41.0 41
  159.11177 35.0 35
  159.11917 54.0 54
  163.10843 35.0 35
  163.14435 62.0 62
  163.15318 91.0 91
  167.11638 33.0 33
  171.12489 49.0 49
  173.12915 83.0 83
  175.1463 37.0 37
  177.15628 41.0 41
  177.17357 49.0 49
  178.14919 56.0 56
  178.16829 76.0 76
  179.14197 33.0 33
  187.14232 89.0 89
  187.15155 140.0 140
  187.1586 37.0 37
  189.16296 249.0 249
  189.17487 33.0 33
  189.35977 33.0 33
  190.1738 41.0 41
  191.14653 89.0 89
  191.18347 33.0 33
  201.15942 33.0 33
  203.162 183.0 183
  203.17973 1000.0 999
  204.16859 33.0 33
  204.18903 165.0 165
  205.15956 652.0 651
  205.18228 41.0 41
  206.14626 41.0 41
  207.17064 33.0 33
  207.17993 72.0 72
  212.15439 33.0 33
  213.15996 43.0 43
  215.17091 91.0 91
  217.19707 54.0 54
  219.1703 35.0 35
  220.18404 43.0 43
  221.19659 33.0 33
  223.15852 35.0 35
  223.18367 39.0 39
  226.17552 39.0 39
  228.17442 43.0 43
  229.20395 70.0 70
  230.19783 43.0 43
  231.17632 33.0 33
  246.17958 62.0 62
  249.17978 33.0 33
  249.2188 39.0 39
  251.17195 39.0 39
  251.18979 45.0 45
  266.20551 35.0 35
  349.29056 52.0 52
  353.24899 39.0 39
  381.34937 39.0 39
  391.32959 43.0 43
  392.35092 43.0 43
  409.31702 39.0 39
  409.34586 76.0 76
  411.32523 45.0 45
  425.32608 39.0 39
  427.37396 37.0 37
  438.33597 33.0 33
//