ACCESSION: MSBNK-Chubu_Univ-UT000046
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 13-HOTrE(r)
CH$NAME: 13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid
CH$NAME: 13(S)-HOTrE(gamma)
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCCCCC(O)C=CC=CCC=CCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1
CH$LINK: CAS 74784-20-6
CH$LINK: CAYMAN 39610
CH$LINK: LIPIDBANK DFA8146
CH$LINK: INCHIKEY HNBLUNXZQNJFRB-KYLWABQHSA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-0006-0090000000-0c5ace66effa03acb661
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  149.239 287500.0 8
  193.231 2106250.0 60
  194.051 146875.0 4
  194.587 25000.0 1
  221.256 371875.0 11
  222.160 18750.0 1
  222.560 21875.0 1
  231.335 1159375.0 33
  232.240 18750.0 1
  235.920 78125.0 2
  236.240 731250.0 21
  237.160 81250.0 2
  238.080 21875.0 1
  249.280 28125.0 1
  257.360 25000.0 1
  275.306 5262500.0 150
  275.932 109375.0 3
  276.360 175000.0 5
  276.674 71875.0 2
  293.152 35053125.0 999
  294.062 43750.0 1
  294.320 28125.0 1
//