ACCESSION: MSBNK-RIKEN_NPDepo-CB000460
RECORD_TITLE: Ursinoic acid; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-53085d69456dd968cecd
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  142.4000 191463.6875 25
  159.4000 246067.5781 32
  159.5000 380477.1563 51
  159.6000 609043.5625 82
  159.7000 410579.2500 55
  159.8000 358775.6250 48
  159.9000 302421.5938 40
  160.0000 371376.5000 49
  160.1000 323073.0625 43
  160.2000 248167.7500 33
  160.3000 225416.1250 29
  174.4000 273019.5000 36
  174.5000 429130.6563 57
  174.6000 646146.1250 87
  174.7000 607643.3750 82
  174.8000 628994.8750 85
  174.9000 596442.5625 80
  175.0000 540438.5625 73
  175.1000 493535.3125 66
  175.2000 440331.4375 59
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  175.4000 342674.5000 45
  176.4000 198464.1719 26
  176.5000 656646.8125 89
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  187.7000 170812.2031 22
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  276.3000 1489706.3750 203
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  276.9000 7294170.0000 999
  277.0000 6803086.0000 931
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  279.0000 546739.0625 73
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  279.2000 413029.5000 55
  279.3000 357725.5313 48
  279.4000 268469.1563 35
  552.6000 179212.8125 23
  569.6000 200564.3281 26
  569.7000 204414.5938 27
  569.8000 240817.2188 32
  569.9000 230316.4531 30
  570.0000 202314.4844 26
  570.1000 220865.7813 29
  570.2000 176062.5938 23
  570.3000 184113.1250 24
//