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MassBank Record: MSBNK-Chubu_Univ-UT000006

11,12-EET; LC-ESI-QIT; MS2; CE:45 V; [M-H]-

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

ACCESSION: MSBNK-Chubu_Univ-UT000006
RECORD_TITLE: 11,12-EET; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0002-0930000000-8acf3b57d1f11432d9d3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.960 4166.7 500
  129.120 8333.3 999
  131.360 4166.7 500
  147.120 4166.7 500
  148.800 4166.7 500
  149.200 4166.7 500
  153.200 4166.7 500
  161.200 4166.7 500
  163.280 4166.7 500
  167.040 4166.7 500
  185.040 4166.7 500
  189.040 4166.7 500
  195.760 8333.3 999
  215.040 4166.7 500
  229.200 4166.7 500
  232.080 4166.7 500
  257.120 8333.3 999
  277.920 4166.7 500
  319.040 4166.7 500
//

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