MassBank Record: KO001651



 Pimelic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001651
RECORD_TITLE: Pimelic 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 P063

CH$NAME: Pimelate CH$NAME: Heptanedioic acid CH$NAME: 6-Carboxyhexanoate CH$NAME: Pimelic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C7H12O4 CH$EXACT_MASS: 160.07356 CH$SMILES: OC(=O)CCCCCC(O)=O CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) CH$LINK: CAS 111-16-0 CH$LINK: KEGG C02656 CH$LINK: NIKKAJI J5.105E CH$LINK: PUBCHEM SID:5629
AC$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$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-a3b877a40a98e4d07993 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 58.700 14851.5 1 95.000 99010.0 1 97.200 6579214.5 29 99.000 39604.0 1 99.300 24752.5 1 115.400 2405943.0 11 120.700 14851.5 1 126.400 24752.5 1 141.100 5886144.5 26 158.200 212871.5 1 159.100 226673494.0 999 //