MassBank Record: MT000059



 Heptanoic acid; LC-ESI-IT; MS2; m/z: 129.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000059
RECORD_TITLE: Heptanoic acid; LC-ESI-IT; MS2; m/z: 129.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Heptanoic acid CH$NAME: heptanoate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids CH$FORMULA: C7H14O2 CH$EXACT_MASS: 130.09938 CH$SMILES: CCCCCCC(O)=O CH$IUPAC: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) CH$LINK: CAS 111-14-8 CH$LINK: HMDB HMDB00666 CH$LINK: LIPIDMAPS LMFA01010007 CH$LINK: INCHIKEY MNWFXJYAOYHMED-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 129.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-004i-0900000000-7eff9c485d9469e2f1d3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 59.2 0.3 3 71.1 0.1 1 74.2 0.1 1 75.2 0.1 1 83.2 0.2 2 84.1 0.1 1 85.1 0.9 9 86.2 0.2 2 88.3 0.1 1 100.2 0.2 2 101.2 0.3 3 111.2 0.4 4 129.2 100.0 999 130.2 2.9 29 //