ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:12010
CH$LINK: INCHIKEY NZNMSOFKMUBTKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8059180

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
//