MassBank Record: KO000540



 Cyclohexanecarboxylic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000540
RECORD_TITLE: Cyclohexanecarboxylic 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 C180

CH$NAME: Cyclohexanecarboxylate CH$NAME: Hexahydrobenzoic acid CH$NAME: Cyclohexane-1-carboxylate CH$NAME: Cyclohexanecarboxylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H12O2 CH$EXACT_MASS: 128.08373 CH$SMILES: OC(=O)C(C1)CCCC1 CH$IUPAC: InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) CH$LINK: CAS 98-89-5 CH$LINK: KEGG C09822 CH$LINK: NIKKAJI J38.185C CH$LINK: PUBCHEM SID:12010
AC$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$FOCUSED_ION: PRECURSOR_M/Z 127 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-1900000000-2b1c359177d442da9138 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 45.000 163366.5 24 59.200 168317.0 25 60.800 19802.0 3 68.900 84158.5 13 81.300 24752.5 4 83.200 301980.5 45 88.700 14851.5 2 127.100 6678224.5 999 //