ACCESSION: MSBNK-Univ_Toyama-TY000153
RECORD_TITLE: Oleonolic acid; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Oleonolic acid
CH$NAME: (3beta)-3-Hydroxy-olean-12-en-28-oic acid
CH$NAME: 3beta-Hydroxy-olean-12-en-28-oic acid
CH$NAME: (+)-Oleanolic acid
CH$NAME: (3beta)-3-Hydroxyolean-12-en-28-oic acid
CH$NAME: 3beta-Hydroxyolean-12-en-28-oic acid
CH$NAME: Astrantiagenin C
CH$NAME: Caryophyllin
CH$NAME: Giganteumgenin C
CH$NAME: Gledigenin 1
CH$NAME: Virgaureagenin B
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₃₀H₄₈O₃
CH$EXACT_MASS: 456.36035
CH$SMILES: CC(C)(C5([H])1)C(CCC(C)1C(C4(C)CC5)(CC=C(C4(C)3)C(C(CC3)2C(O)=O)([H])CC(C)(C)CC2)[H])O
CH$IUPAC: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
CH$LINK: CAS 508-02-1
CH$LINK: INCHIKEY MIJYXULNPSFWEK-GTOFXWBISA-N
CH$LINK: COMPTOX DTXSID50858790

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.622450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 455.348900

PK$SPLASH: splash10-0a4i-0000900002-a0a4b7ccad94baf5df67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  455.348900 108139843.000000 999
  455.553900 1850434.000000 17
  455.738600 2374332.000000 22
  456.005300 1508125.000000 14
  456.354200 34093348.000000 315
  457.031900 443112.000000 4
  457.360700 5618807.000000 52
  458.347600 886562.000000 8
  787.624100 869380.000000 8
  788.622200 626741.000000 6
  911.716400 25148092.000000 232
  912.703200 16685969.000000 154
  913.719600 5517542.000000 51
  914.707500 1439345.000000 13
//