ACCESSION: MSBNK-RIKEN_NPDepo-NGA00710
RECORD_TITLE: Ursinoic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-004i-0090000000-f02879f205cfb21e0ece
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  202.3 0.73 0
  202.4 1.99 1
  202.5 4.46 4
  202.6 8.74 8
  202.7 15.29 15
  202.8 23.49 23
  202.9 31.26 31
  203.0 36.13 36
  203.1 37.02 36
  203.2 34.31 34
  203.3 28.39 28
  203.4 19.58 19
  203.5 9.74 9
  203.6 2.19 2
  276.3 1.29 1
  276.4 3.96 3
  276.5 7.67 7
  276.6 12.8 12
  276.7 22.32 22
  276.8 39.5 39
  276.9 62.62 62
  277.0 84.24 84
  277.1 97.31 97
  277.2 100.0 99
  277.3 92.69 92
  277.4 74.37 74
  277.5 46.74 46
  277.6 18.68 18
  277.7 1.36 1
//