MassBank Record: MT000066



 7-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 161.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000066
RECORD_TITLE: 7-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 161.0; [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$NAME: 7-Hydroxyoctanoic acid CH$NAME: 7-hydroxyoctanoate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Hydroxy fatty acids CH$FORMULA: C8H16O3 CH$EXACT_MASS: 160.10994 CH$SMILES: CC(O)CCCCCC(O)=O CH$IUPAC: InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) CH$LINK: CAS 17173-14-7 CH$LINK: HMDB HMDB00486 CH$LINK: LIPIDMAPS LMFA01050229 CH$LINK: INCHIKEY OFCMTSZRXXFMBQ-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 161.0 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0006-0900000000-103f59fab4c6985b5819 PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 55.1 0.1 1 56.2 0.2 2 57.2 0.4 4 58.4 0.2 2 60.3 0.2 2 62.3 0.3 3 69.3 0.4 4 71.1 0.4 4 71.7 0.2 2 72.3 0.4 4 73.4 0.1 1 76.3 0.3 3 77.2 0.2 2 79.4 0.2 2 81.3 0.2 2 82.5 0.3 3 83.2 0.3 3 85.1 5.6 56 86.2 0.5 5 87.2 1.3 13 88.3 0.5 5 89.2 0.4 4 90.2 0.2 2 91.2 0.8 8 92.3 0.2 2 93.2 0.2 2 94.2 0.2 2 94.9 0.2 2 95.3 0.2 2 96.4 0.2 2 97.2 0.5 5 98.2 0.2 2 99.2 0.2 2 100.2 0.6 6 101.1 1.8 18 102.2 0.3 3 103.1 0.4 4 104.2 0.3 3 105.2 2.4 24 106.1 0.4 4 107.1 0.3 3 108.3 0.2 2 110.3 0.2 2 111.2 0.2 2 113.3 0.2 2 114.1 0.5 5 115.1 6.9 69 116.1 1.6 16 116.5 0.6 6 117.1 2.4 24 118.1 0.8 8 119.2 5.5 55 120.2 0.3 3 121.1 0.5 5 122.3 0.1 1 124.2 0.3 3 124.9 0.8 8 125.3 0.3 3 126.3 0.2 2 128.2 2.9 29 129.1 22.6 226 130.0 2.7 27 131.2 0.6 6 132.1 2.1 21 133.2 6.3 63 134.2 1.0 10 135.3 0.2 2 135.8 0.1 1 136.2 0.3 3 138.9 0.4 4 140.2 0.3 3 142.2 11.6 116 143.1 100.0 999 144.1 2.5 25 145.0 0.8 8 145.8 0.3 3 147.0 0.2 2 147.5 0.7 7 147.9 0.5 5 149.0 0.2 2 151.0 0.4 4 151.5 0.2 2 159.9 0.2 2 161.0 1.1 11 162.2 0.4 4 164.2 0.1 1 166.8 0.2 2 169.0 0.2 2 178.7 0.3 3 187.3 0.2 2 188.2 0.6 6 192.7 0.2 2 201.0 0.2 2 206.4 0.1 1 //