ACCESSION: MSBNK-Chubu_Univ-UT000063
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:50 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$NAME: 13-HOTrE
CH$NAME: 13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid
CH$NAME: (9Z,11E,15Z)-13-Hydroxy-9,11,15-octadecatrienoic acid
CH$NAME: 13(S)-HOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCC=CCC(O)C=CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
CH$LINK: CAS 87984-82-5
CH$LINK: CAYMAN 39620
CH$LINK: NIKKAJI J532.646J
CH$LINK: INCHIKEY KLLGGGQNRTVBSU-FQSPHKRJSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-05fr-0190000000-a7db739147d7109f6b6f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  97.040 21875.0 35
  148.056 90625.0 146
  149.040 9375.0 15
  164.030 28125.0 45
  177.040 193750.0 313
  190.000 6250.0 10
  192.000 12500.0 20
  192.160 6250.0 10
  205.084 553125.0 893
  218.000 21875.0 35
  220.089 618750.0 999
  221.142 478125.0 772
//