ACCESSION: MSBNK-Keio_Univ-KO000535
RECORD_TITLE: Cumic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C157

CH$NAME: Cumate
CH$NAME: p-Cumate
CH$NAME: Cumic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: CC(C)c(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
CH$LINK: CAS 536-66-3
CH$LINK: KEGG C06578
CH$LINK: NIKKAJI J6.354A
CH$LINK: PUBCHEM SID:8807
CH$LINK: INCHIKEY CKMXAIVXVKGGFM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6060210

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-7c3ba8dd3d96d5068414
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.800 34653.5 1
  118.900 1391090.5 44
  163.100 31519833.5 999
  164.000 118812.0 4
//