ACCESSION: MSBNK-Chubu_Univ-UT000203
RECORD_TITLE: 8,15-DiHETE; 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$NAME: 8,15-DiHETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00ri-0898000000-26dadc95c257148e96d8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  92.960 9375.0 10
  108.880 18750.0 21
  109.120 25000.0 28
  110.960 68750.0 77
  113.120 50000.0 56
  123.040 18750.0 21
  125.040 6250.0 7
  127.093 153125.0 171
  127.360 12500.0 14
  137.200 6250.0 7
  139.040 9375.0 10
  139.200 12500.0 14
  149.120 21875.0 24
  151.070 15625.0 17
  153.200 31250.0 35
  155.040 200000.0 223
  161.040 15625.0 17
  161.200 21875.0 24
  163.104 150000.0 167
  165.040 18750.0 21
  169.011 46875.0 52
  171.040 34375.0 38
  173.120 40625.0 45
  175.120 15625.0 17
  177.120 15625.0 17
  177.280 12500.0 14
  179.200 106250.0 118
  189.120 31250.0 35
  190.080 50000.0 56
  191.151 356250.0 397
  193.062 131250.0 146
  194.960 15625.0 17
  197.136 31250.0 35
  205.200 28125.0 31
  207.160 9375.0 10
  208.080 31250.0 35
  216.880 12500.0 14
  217.120 43750.0 49
  219.166 50000.0 56
  221.086 221875.0 247
  229.200 12500.0 14
  233.280 9375.0 10
  235.132 309375.0 345
  239.120 12500.0 14
  245.145 81250.0 91
  255.160 106250.0 118
  273.184 537500.0 599
  275.040 6250.0 7
  289.040 21875.0 24
  289.180 9375.0 10
  291.127 128125.0 143
  299.135 131250.0 146
  317.137 896875.0 999
  335.129 756250.0 842
//