ACCESSION: MSBNK-Chubu_Univ-UT000051
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-00di-0190000000-d7a941dc98e660294694
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  82.960 6250.0 5
  97.120 12500.0 9
  113.120 68750.0 50
  139.120 12500.0 9
  149.120 31250.0 23
  157.100 12500.0 9
  163.120 15625.0 11
  173.040 15625.0 11
  175.040 37500.0 27
  177.120 106250.0 77
  189.040 9375.0 7
  190.940 9375.0 7
  191.240 9375.0 7
  192.080 78125.0 56
  192.720 6250.0 5
  193.079 350000.0 253
  193.410 15625.0 11
  194.960 50000.0 36
  195.138 50000.0 36
  203.152 109375.0 79
  204.880 9375.0 7
  205.120 9375.0 7
  216.960 6250.0 5
  218.240 12500.0 9
  220.133 781250.0 564
  221.122 1384375.0 999
  223.040 6250.0 5
  229.280 6250.0 5
  231.174 362500.0 262
  236.052 378125.0 273
  249.120 15625.0 11
  249.280 15625.0 11
  255.040 9375.0 7
  257.108 87500.0 63
  275.124 531250.0 383
  293.138 231250.0 167
  293.360 53125.0 38
//