ACCESSION: MSBNK-Chubu_Univ-UT000250
RECORD_TITLE: 9-HOTrE; LC-ESI-QIT; MS2; CE:40 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$NAME: 9-HOTrE
CH$NAME: 9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid
CH$NAME: 9(S)-HOTrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₀O₃
CH$EXACT_MASS: 294.21949
CH$SMILES: CCC=CCC=CC=CC(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
CH$LINK: CAS 89886-42-0
CH$LINK: CAYMAN 39420
CH$LINK: INCHIKEY RIGGEAZDTKMXSI-MEBVTJQTSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00di-0390000000-9efc46b0fd9bbf043338
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  96.960 9375.0 8
  97.200 6250.0 5
  124.960 15625.0 13
  153.120 9375.0 8
  170.800 56250.0 48
  171.071 546875.0 469
  177.056 37500.0 32
  185.088 40625.0 35
  192.080 137500.0 118
  193.120 59375.0 51
  193.440 6250.0 5
  205.027 43750.0 37
  216.880 6250.0 5
  218.053 15625.0 13
  219.680 9375.0 8
  220.119 940625.0 806
  221.110 1165625.0 999
  223.040 9375.0 8
  231.040 6250.0 5
  236.046 106250.0 91
  257.120 9375.0 8
  275.182 125000.0 107
  293.040 15625.0 13
//