ACCESSION: MSBNK-Chubu_Univ-UT000059
RECORD_TITLE: 13-HOTrE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-006x-0190000000-d1b798affec3bba8589a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  96.880 9375.0 2
  151.280 6250.0 1
  169.102 34375.0 8
  177.200 25000.0 6
  179.146 196875.0 43
  181.093 40625.0 9
  183.040 15625.0 3
  185.200 12500.0 3
  191.280 18750.0 4
  192.064 37500.0 8
  192.240 25000.0 6
  193.142 175000.0 39
  195.127 1315625.0 290
  195.520 28125.0 6
  196.160 25000.0 6
  197.040 12500.0 3
  197.280 12500.0 3
  197.440 12500.0 3
  203.200 6250.0 1
  205.097 675000.0 149
  206.320 15625.0 3
  211.280 6250.0 1
  220.137 671875.0 148
  221.131 1481250.0 327
  221.920 18750.0 4
  222.400 9375.0 2
  223.099 896875.0 198
  231.208 243750.0 54
  235.170 21875.0 5
  236.081 931250.0 206
  237.040 18750.0 4
  249.186 200000.0 44
  257.200 15625.0 3
  257.360 18750.0 4
  265.200 168750.0 37
  275.169 1181250.0 261
  275.920 9375.0 2
  291.120 9375.0 2
  291.360 9375.0 2
  293.137 4525000.0 999
  293.973 25000.0 6
//