MassBank MassBank Search Contents Download

MassBank Record: KO000536

Cumic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000536
RECORD_TITLE: Cumic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-014i-0900000000-f75e646d4bf6e224878b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.200 54455.5 6
  107.000 29703.0 3
  119.000 8564365.0 999
  135.100 74257.5 9
  163.100 3896043.5 454
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze