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MassBank Record: MT000073

Heptadecanoic acid; LC-ESI-IT; MS2; m/z: 269.3; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000073
RECORD_TITLE: Heptadecanoic acid; LC-ESI-IT; MS2; m/z: 269.3; [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$NAME: Heptadecanoic acid
CH$NAME: margarate (17:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C17H34O2
CH$EXACT_MASS: 270.25588
CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
CH$LINK: CAS 506-12-7
CH$LINK: HMDB HMDB02259
CH$LINK: LIPIDMAPS LMFA01010017
CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021596

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$FOCUSED_ION: PRECURSOR_M/Z 269.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0uxr-0090000000-de66caaa914ba0366a3d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  99.1 0.1 1
  153.3 9.0 90
  185.3 9.1 91
  223.7 0.1 1
  224.3 0.2 2
  225.2 0.3 3
  233.2 1.4 14
  241.5 1.0 10
  250.6 1.8 18
  251.3 100.0 999
  252.3 22.1 221
  269.3 70.3 702
  269.9 1.9 19
  270.3 21.1 211
//

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