ACCESSION: MSBNK-Metabolon-MT000023
RECORD_TITLE: Palmitic acid; LC-ESI-IT; MS2; m/z: 255.3; [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$NAME: Palmitic acid
CH$NAME: palmitate (16:0)
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Straight chain fatty acids
CH$FORMULA: C₁₆H₃₂O₂
CH$EXACT_MASS: 256.24023
CH$SMILES: CCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
CH$LINK: CAS 57-10-3
CH$LINK: HMDB HMDB00220
CH$LINK: KEGG C00249
CH$LINK: LIPIDMAPS LMFA01010001
CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021602

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$FOCUSED_ION: PRECURSOR_M/Z 255.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0090000000-223f4eff3e7317becc5f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.4 0.1 1
  155.2 0.2 2
  193.2 0.2 2
  195.1 0.2 2
  210.6 0.1 1
  225.9 0.2 2
  234.5 0.2 2
  237.3 22.5 225
  238.4 7.6 76
  239.4 0.1 1
  254.7 0.8 8
  255.3 100.0 999
  256.3 53.6 535
//