MassBank Record: KO001655



 Pimelic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001655
RECORD_TITLE: Pimelic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 159 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-15fa4059d8c10e1e3a03 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 41.100 113861.5 124 54.000 49505.0 54 59.100 44554.5 49 67.400 74257.5 81 69.000 272277.5 297 79.800 49505.0 54 93.100 212871.5 232 95.300 915842.5 999 96.800 29703.0 32 //