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) \n

ACCESSION: MT000073
RECORD_TITLE: Heptadecanoic acid; LC-ESI-IT; MS2; m/z: 269.3; [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$NAME: Heptadecanoic acid CH$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$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N
AC$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 //