MassBank Record: KO001654



 Pimelic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001654
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-aa9d7a3b0b034eb999ac PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 40.700 69307.0 12 54.400 222772.5 38 66.900 69307.0 12 69.000 945545.5 163 77.000 49505.0 9 80.200 44554.5 8 93.300 346535.0 60 95.300 5782184.0 999 97.200 935644.5 162 115.300 39604.0 7 //