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MassBank Record: UT000007

11,12-EET; LC-ESI-QIT; MS2; CE:50 V; [M-H]-

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

ACCESSION: UT000007
RECORD_TITLE: 11,12-EET; LC-ESI-QIT; MS2; CE:50 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$NAME: 11,12-EET
CH$NAME: 11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid
CH$NAME: (5Z,8Z,11R,12S,14Z)-11,12-Epoxy-5,8,14-icosatrienoic acid
CH$NAME: (+-)11(12)-EpETrE
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C20H32O3
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC=CCC(O1)C(CC=CCC=CCCCC(O)=O)1
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
CH$LINK: CAYMAN 55051
CH$LINK: LIPIDBANK XPR6302
CH$LINK: NIKKAJI J428.163B
CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0f9t-2900000000-c42d0fe03c9a1bd89aa0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.600 12500.0 999
  67.280 8333.3 666
  70.800 8333.3 666
  101.120 4166.7 333
  107.200 4166.7 333
  128.080 4166.7 333
  128.960 4166.7 333
  129.040 4166.7 333
  129.280 8333.3 666
  130.960 12500.0 999
  131.120 4166.7 333
  133.040 4166.7 333
  147.040 12500.0 999
  148.960 4166.7 333
  149.200 12500.0 999
  152.960 4166.7 333
  159.200 4166.7 333
  273.120 4166.7 333
  288.160 4166.7 333
//

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