ACCESSION: MSBNK-Metabolon-MT000064
RECORD_TITLE: Palmitoleic acid; LC-ESI-IT; MS2; m/z: 253.3; [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$NAME: Palmitoleic acid
CH$NAME: palmitoleate (16:1(n-7))
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
CH$FORMULA: C₁₆H₃₀O₂
CH$EXACT_MASS: 254.22458
CH$SMILES: CCCCCCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
CH$LINK: CAS 373-49-9
CH$LINK: HMDB HMDB03229
CH$LINK: KEGG C08362
CH$LINK: LIPIDMAPS LMFA01030056
CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N
CH$LINK: COMPTOX DTXSID0041197

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$FOCUSED_ION: PRECURSOR_M/Z 253.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-0090000000-09c91b61deabc72625f3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  81.4 2.5 25
  83.1 0.3 3
  97.3 0.2 2
  111.1 1.5 15
  121.2 0.1 1
  168.1 0.2 2
  170.0 0.2 2
  181.7 0.1 1
  197.2 0.1 1
  207.9 0.3 3
  209.1 2.4 24
  210.3 0.2 2
  217.2 3.6 36
  221.1 1.1 11
  223.1 0.9 9
  225.2 0.3 3
  233.2 2.3 23
  234.4 1.0 10
  235.3 27.7 277
  236.3 3.6 36
  237.0 0.9 9
  238.1 0.4 4
  239.9 0.2 2
  253.3 100.0 999
  254.4 30.6 306
//