ACCESSION: MSBNK-Chubu_Univ-UT000049
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-002f-0190000000-154b2d8c67b60822ed18
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  83.020 12500.0 1
  85.120 6250.0 1
  99.080 6250.0 1
  113.084 75000.0 9
  113.360 9375.0 1
  139.120 6250.0 1
  141.120 15625.0 2
  149.165 565625.0 66
  149.680 6250.0 1
  155.280 6250.0 1
  156.800 6250.0 1
  159.040 9375.0 1
  163.040 9375.0 1
  163.380 9375.0 1
  166.960 12500.0 1
  167.160 12500.0 1
  173.040 6250.0 1
  175.142 165625.0 19
  176.320 9375.0 1
  177.202 250000.0 29
  179.160 21875.0 3
  180.320 6250.0 1
  189.100 12500.0 1
  191.147 143750.0 17
  191.520 15625.0 2
  192.320 40625.0 5
  193.164 3334375.0 388
  194.480 50000.0 6
  194.800 18750.0 2
  195.257 87500.0 10
  195.760 21875.0 3
  196.080 15625.0 2
  203.096 43750.0 5
  203.380 9375.0 1
  220.160 471875.0 55
  220.640 12500.0 1
  221.176 1537500.0 179
  221.920 71875.0 8
  222.560 34375.0 4
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  231.240 3431250.0 399
  231.857 53125.0 6
  232.116 56250.0 7
  232.480 31250.0 4
  232.773 18750.0 2
  236.073 1212500.0 141
  236.829 37500.0 4
  237.040 6250.0 1
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  237.760 9375.0 1
  239.280 9375.0 1
  247.120 6250.0 1
  249.245 396875.0 46
  249.840 6250.0 1
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  257.194 159375.0 19
  275.184 6481250.0 753
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  291.120 9375.0 1
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  293.146 8593750.0 999
  293.920 15625.0 2
//