ACCESSION: MSBNK-Chubu_Univ-UT000205
RECORD_TITLE: 8,15-DiHETE; 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$NAME: 8,15-DiHETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-03fu-0910000000-d2d414ab42c8feac6f22
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  93.040 9375.0 125
  109.040 6250.0 83
  110.973 21875.0 291
  113.120 6250.0 83
  119.040 18750.0 250
  127.076 40625.0 541
  147.040 28125.0 375
  148.960 6250.0 83
  151.040 21875.0 291
  155.120 6250.0 83
  163.089 75000.0 999
  165.040 6250.0 83
  171.120 12500.0 167
  179.104 50000.0 666
  179.440 9375.0 125
  189.120 25000.0 333
  189.920 6250.0 83
  190.880 6250.0 83
  191.120 21875.0 291
  193.104 34375.0 458
  201.080 12500.0 167
  205.040 9375.0 125
  205.240 12500.0 167
  217.040 12500.0 167
  245.200 6250.0 83
  253.120 6250.0 83
  273.040 18750.0 250
  317.100 12500.0 167
  335.120 9375.0 125
//