ACCESSION: MSBNK-Chubu_Univ-UT000050
RECORD_TITLE: 13-HOTrE(r); 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$NAME: 13-HOTrE(r)
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0096-0290000000-0fa57b82a0d929f5c2da
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  98.880 9375.0 3
  113.120 109375.0 36
  135.120 9375.0 3
  149.129 134375.0 44
  155.180 12500.0 4
  157.120 6250.0 2
  159.120 9375.0 3
  162.960 18750.0 6
  163.213 15625.0 5
  167.120 43750.0 14
  173.040 34375.0 11
  175.148 168750.0 55
  175.520 9375.0 3
  177.164 196875.0 64
  191.040 78125.0 26
  191.292 15625.0 5
  192.160 62500.0 20
  193.127 1200000.0 393
  193.840 9375.0 3
  195.102 87500.0 29
  197.120 12500.0 4
  203.151 121875.0 40
  217.200 12500.0 4
  218.160 18750.0 6
  220.121 715625.0 234
  221.143 1421875.0 466
  221.840 6250.0 2
  222.000 9375.0 3
  229.040 9375.0 3
  231.181 1346875.0 441
  232.800 6250.0 2
  235.040 6250.0 2
  236.087 865625.0 284
  236.480 12500.0 4
  239.120 18750.0 6
  249.155 125000.0 41
  255.120 15625.0 5
  257.140 225000.0 74
  257.440 15625.0 5
  273.080 31250.0 10
  275.142 3050000.0 999
  293.132 1918750.0 628
//