ACCESSION: MSBNK-Keio_Univ-KO000537
RECORD_TITLE: Cumic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014i-0900000000-ed664f66377664324445
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  35.300 19802.0 22
  37.300 24752.5 28
  93.100 34653.5 39
  107.100 39604.0 45
  119.300 886139.5 999
  134.300 24752.5 28
  135.300 49505.0 56
  162.500 59406.0 67
//