MassBank Record: MT000145



 1-Hexanoic acid; LC-ESI-IT; MS2; m/z: 115.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000145
RECORD_TITLE: 1-Hexanoic acid; LC-ESI-IT; MS2; m/z: 115.2; [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$NAME: 1-Hexanoic acid CH$NAME: caproate (6:0) CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids CH$FORMULA: C6H12O2 CH$EXACT_MASS: 116.08373 CH$SMILES: CCCCCC(O)=O CH$IUPAC: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) CH$LINK: CAS 142-62-1 CH$LINK: HMDB HMDB00535 CH$LINK: KEGG C01585 CH$LINK: LIPIDMAPS LMFA01010006 CH$LINK: INCHIKEY FUZZWVXGSFPDMH-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$FOCUSED_ION: PRECURSOR_M/Z 115.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-01b9-6900000000-763e9a8e0f15e13fae3c PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 58.1 0.6 6 59.2 0.8 8 71.1 63.1 630 71.7 0.3 3 72.2 0.6 6 82.3 0.4 4 83.1 0.3 3 85.1 1.5 15 86.2 0.8 8 87.2 1.5 15 88.2 1.3 13 96.3 0.3 3 97.2 3.0 30 98.1 0.9 9 100.4 0.6 6 101.3 0.4 4 115.2 100.0 999 116.2 2.8 28 //