ACCESSION: MSBNK-Chubu_Univ-UT000061
RECORD_TITLE: 13-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$NAME: 13-HOTrE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00di-0190000000-d59c78d234826b1a25e4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  96.960 18750.0 13
  149.040 15625.0 11
  167.120 12500.0 9
  169.200 6250.0 4
  177.070 71875.0 51
  179.040 15625.0 11
  179.240 9375.0 7
  190.080 9375.0 7
  192.027 125000.0 88
  193.040 37500.0 27
  193.200 18750.0 13
  195.123 168750.0 119
  195.360 15625.0 11
  205.099 150000.0 106
  217.040 9375.0 7
  218.030 25000.0 18
  220.110 1109375.0 785
  220.600 6250.0 4
  221.101 1412500.0 999
  221.600 18750.0 13
  221.840 12500.0 9
  223.040 43750.0 31
  235.920 59375.0 42
  236.160 18750.0 13
  274.880 9375.0 7
  275.200 37500.0 27
  292.880 15625.0 11
  293.142 96875.0 69
//