ACCESSION: MSBNK-Chubu_Univ-UT000047
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0006-0090000000-e75b85cfef7a9df734b0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  149.194 406250.0 13
  175.040 25000.0 1
  177.233 37500.0 1
  177.600 15625.0 1
  191.120 21875.0 1
  191.360 15625.0 1
  192.320 21875.0 1
  192.693 25000.0 1
  193.214 2387500.0 78
  194.080 34375.0 1
  194.379 115625.0 4
  194.880 59375.0 2
  195.136 21875.0 1
  195.360 21875.0 1
  220.320 15625.0 1
  221.260 618750.0 20
  221.600 40625.0 1
  221.920 34375.0 1
  222.120 15625.0 1
  222.436 28125.0 1
  231.325 2290625.0 75
  231.920 25000.0 1
  232.176 31250.0 1
  232.528 68750.0 2
  236.198 1159375.0 38
  236.813 31250.0 1
  237.440 25000.0 1
  237.680 18750.0 1
  238.640 15625.0 1
  249.200 90625.0 3
  275.286 6343750.0 208
  275.936 306250.0 10
  276.328 150000.0 5
  276.640 34375.0 1
  276.880 28125.0 1
  277.120 15625.0 1
  277.280 15625.0 1
  277.480 28125.0 1
  293.148 30396875.0 999
  293.971 96875.0 3
  294.590 25000.0 1
  294.800 18750.0 1
//