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MassBank Record: MT000015

Stearic acid; LC-ESI-IT; MS2; m/z: 283.4; [M-H]-

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

ACCESSION: MT000015
RECORD_TITLE: Stearic acid; LC-ESI-IT; MS2; m/z: 283.4; [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$NAME: Stearic acid
CH$NAME: stearate (18:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C18H36O2
CH$EXACT_MASS: 284.27153
CH$SMILES: CCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS 57-11-4
CH$LINK: HMDB HMDB00827
CH$LINK: KEGG C01530
CH$LINK: LIPIDMAPS LMFA01010018
CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021642

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$FOCUSED_ION: PRECURSOR_M/Z 283.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00lr-0090000000-a702a9f469dbb513856a
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  169.0 0.2 2
  213.2 0.6 6
  214.3 0.3 3
  225.1 0.3 3
  226.5 0.4 4
  239.5 0.5 5
  242.2 0.2 2
  243.0 3.6 36
  251.2 0.3 3
  253.9 0.5 5
  255.1 0.3 3
  265.3 84.6 845
  265.9 0.9 9
  266.4 12.3 123
  283.3 100.0 999
  284.4 37.6 376
//

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