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MassBank Record: MSBNK-Metabolon-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)

ACCESSION: MSBNK-Metabolon-MT000066
RECORD_TITLE: 7-Hydroxyoctanoic acid; LC-ESI-IT; MS2; m/z: 161.0; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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$LINK: INCHIKEY OFCMTSZRXXFMBQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60864741

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
//

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