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MassBank Record: UT000053

13-HOTrE(r); LC-ESI-QIT; MS2; CE:45 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000053
RECORD_TITLE: 13-HOTrE(r); LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-00di-0190000000-adbbf1140cb552b1e5bc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  96.960 18750.0 20
  139.040 6250.0 7
  148.000 28125.0 31
  149.120 6250.0 7
  164.080 21875.0 24
  177.077 140625.0 153
  192.113 140625.0 153
  193.040 18750.0 20
  203.200 18750.0 20
  205.080 209375.0 228
  217.040 9375.0 10
  217.920 9375.0 10
  220.096 637500.0 693
  220.560 9375.0 10
  221.118 918750.0 999
  222.480 12500.0 14
  229.200 6250.0 7
  236.000 12500.0 14
//

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