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MassBank Record: UT000201

8,15-DiHETE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000201
RECORD_TITLE: 8,15-DiHETE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-000i-0019000000-0a9e4b4a3544dd29ce0e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  111.040 28125.0 2
  127.056 65625.0 4
  139.107 25000.0 2
  155.104 243750.0 15
  155.520 12500.0 1
  163.194 81250.0 5
  171.200 21875.0 1
  173.164 53125.0 3
  177.120 53125.0 3
  178.960 21875.0 1
  179.120 40625.0 2
  179.280 31250.0 2
  191.234 178125.0 11
  193.120 40625.0 2
  195.200 12500.0 1
  197.120 18750.0 1
  197.440 15625.0 1
  208.120 28125.0 2
  216.880 31250.0 2
  217.175 171875.0 10
  219.120 12500.0 1
  221.206 350000.0 21
  233.120 9375.0 1
  235.152 1053125.0 64
  235.520 53125.0 3
  235.840 12500.0 1
  236.160 15625.0 1
  253.240 21875.0 1
  254.960 12500.0 1
  255.327 59375.0 4
  273.225 550000.0 34
  291.277 284375.0 17
  299.216 153125.0 9
  299.440 37500.0 2
  317.229 2546875.0 156
  318.160 21875.0 1
  318.300 21875.0 1
  335.129 16353125.0 999
  335.827 28125.0 2
//

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