ACCESSION: MSBNK-RIKEN_NPDepo-NGA00709
RECORD_TITLE: Ursinoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Ursinoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₆O₅
CH$EXACT_MASS: 276.2918
CH$SMILES: COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2
CH$IUPAC: InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
CH$LINK: CAS 30265-59-9
CH$LINK: CHEMSPIDER 695325
CH$LINK: INCHIKEY XUXBOSSCMLZGTA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:795044

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0090000000-e791d9cc8f591bd7d765
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  202.7 2.44 2
  202.8 4.04 4
  202.9 5.69 5
  203.0 6.79 6
  203.1 7.12 7
  203.2 6.73 6
  203.3 5.62 5
  203.4 3.83 3
  276.3 1.44 1
  276.4 3.79 3
  276.5 7.4 7
  276.6 13.02 13
  276.7 23.37 23
  276.8 41.15 41
  276.9 64.62 64
  277.0 86.5 86
  277.1 99.18 99
  277.2 100.0 99
  277.3 89.76 89
  277.4 69.32 69
  277.5 41.84 41
  277.6 15.78 15
  277.7 0.69 0
//