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MassBank Record: UT000204

8,15-DiHETE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: UT000204
RECORD_TITLE: 8,15-DiHETE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-00bc-0931000000-9bc844d1d3f7c47cd4b1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  109.065 53125.0 236
  110.800 6250.0 28
  111.120 28125.0 125
  113.120 31250.0 139
  119.200 9375.0 42
  122.960 6250.0 28
  123.120 9375.0 42
  124.960 9375.0 42
  127.120 146875.0 652
  139.040 12500.0 56
  147.200 9375.0 42
  149.000 18750.0 83
  150.960 6250.0 28
  151.120 25000.0 111
  153.120 15625.0 69
  155.029 65625.0 291
  161.120 12500.0 56
  163.088 121875.0 541
  171.040 46875.0 208
  173.040 34375.0 153
  175.147 28125.0 125
  177.120 12500.0 56
  179.104 225000.0 999
  189.120 9375.0 42
  190.240 9375.0 42
  191.100 206250.0 916
  193.040 118750.0 527
  197.120 15625.0 69
  205.120 25000.0 111
  207.120 12500.0 56
  208.000 6250.0 28
  217.120 59375.0 264
  219.120 21875.0 97
  221.120 75000.0 333
  227.040 6250.0 28
  235.072 34375.0 153
  245.120 28125.0 125
  253.280 12500.0 56
  255.193 78125.0 347
  271.280 6250.0 28
  273.171 175000.0 777
  291.200 9375.0 42
  299.173 21875.0 97
  307.120 6250.0 28
  317.067 162500.0 722
  317.420 9375.0 42
  335.040 68750.0 305
//

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