ACCESSION: MSBNK-Chubu_Univ-UT000052
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00di-0190000000-099e75735d34da7c2c75
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  97.093 31250.0 24
  113.120 12500.0 10
  119.200 12500.0 10
  146.960 6250.0 5
  147.120 6250.0 5
  163.120 6250.0 5
  164.080 9375.0 7
  173.120 12500.0 10
  174.800 15625.0 12
  175.120 21875.0 17
  177.063 93750.0 72
  191.200 9375.0 7
  192.135 168750.0 129
  193.132 109375.0 84
  201.200 9375.0 7
  203.120 31250.0 24
  205.080 62500.0 48
  218.000 15625.0 12
  218.160 9375.0 7
  220.117 862500.0 661
  221.118 1303125.0 999
  221.760 9375.0 7
  222.000 6250.0 5
  231.040 53125.0 41
  231.177 84375.0 65
  236.040 84375.0 65
  255.040 9375.0 7
  257.053 34375.0 26
  275.040 59375.0 46
  293.213 18750.0 14
//