ACCESSION: MSBNK-Chubu_Univ-UT000202
RECORD_TITLE: 8,15-DiHETE; LC-ESI-QIT; MS2; CE:25 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$NAME: 8,15-DiHETE
CH$NAME: 8S,15S-dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid
CH$NAME: 8(S),15(S)-DiHETE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.23006
CH$SMILES: CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1
CH$LINK: CAS 80234-65-7
CH$LINK: CAYMAN 35370
CH$LINK: LIPIDBANK DFA8105
CH$LINK: INCHIKEY NNPWRKSGORGTIM-HCCKYKKOSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-000i-0239000000-f1a6ea8ed60c08a1c1ef
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  108.960 15625.0 3
  109.144 21875.0 4
  110.989 81250.0 14
  112.960 43750.0 7
  113.088 43750.0 7
  123.150 25000.0 4
  127.053 106250.0 18
  137.040 15625.0 3
  139.040 34375.0 6
  139.280 6250.0 1
  149.040 12500.0 2
  149.280 15625.0 3
  153.120 6250.0 1
  154.880 31250.0 5
  155.084 134375.0 22
  163.148 187500.0 31
  168.960 18750.0 3
  169.136 34375.0 6
  171.080 78125.0 13
  173.280 15625.0 3
  175.120 15625.0 3
  177.153 56250.0 9
  179.150 278125.0 46
  179.680 6250.0 1
  181.040 12500.0 2
  189.150 18750.0 3
  190.180 18750.0 3
  191.179 384375.0 64
  191.560 6250.0 1
  193.144 156250.0 26
  195.110 40625.0 7
  197.160 90625.0 15
  199.040 25000.0 4
  201.120 9375.0 2
  205.173 25000.0 4
  205.360 6250.0 1
  207.200 6250.0 1
  208.145 31250.0 5
  209.200 9375.0 2
  217.093 187500.0 31
  217.280 40625.0 7
  219.150 103125.0 17
  221.088 515625.0 86
  221.600 9375.0 2
  223.120 15625.0 3
  227.280 6250.0 1
  235.119 978125.0 163
  235.520 12500.0 2
  237.120 9375.0 2
  245.120 28125.0 5
  245.380 9375.0 2
  247.200 6250.0 1
  253.147 12500.0 2
  253.280 12500.0 2
  255.120 131250.0 22
  255.280 46875.0 8
  257.200 9375.0 2
  265.120 9375.0 2
  273.172 940625.0 157
  289.120 21875.0 4
  291.188 465625.0 78
  299.228 134375.0 22
  307.280 15625.0 3
  317.158 2753125.0 459
  317.600 21875.0 4
  335.121 5993750.0 999
  335.760 18750.0 3
//