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MassBank Record: UT000012

12,13-EODE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: UT000012
RECORD_TITLE: 12,13-EODE; 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$NAME: 12,13-EODE
CH$NAME: 12,13-epoxy-9Z-octadecenoic acid
CH$NAME: (+-)12(13)-EpOME
CH$NAME: 12,14-EODE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C18H32O3
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC(O1)C(CC=CCCCCCCCC(O)=O)1
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8+
CH$LINK: CAYMAN 52450
CH$LINK: LIPIDBANK DFA8008
CH$LINK: INCHIKEY CCPPLLJZDQAOHD-DHZHZOJOSA-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$SPLASH: splash10-0002-0190000000-f405af42dbbd50731db9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  177.120 40000.0 1
  177.316 32500.0 1
  177.520 20000.0 1
  179.248 70000.0 2
  181.376 40000.0 1
  182.800 25000.0 1
  183.244 722500.0 20
  183.988 65000.0 2
  194.400 20000.0 1
  194.573 25000.0 1
  195.251 5820000.0 162
  196.137 505000.0 14
  197.063 87500.0 2
  197.430 25000.0 1
  197.720 52500.0 1
  198.640 20000.0 1
  199.063 20000.0 1
  227.440 52500.0 1
  233.352 182500.0 5
  251.120 32500.0 1
  251.280 25000.0 1
  251.528 22500.0 1
  259.440 30000.0 1
  267.303 22500.0 1
  277.338 7590000.0 211
  277.996 662500.0 18
  278.160 505000.0 14
  278.391 505000.0 14
  278.720 327500.0 9
  278.997 122500.0 3
  279.450 32500.0 1
  293.366 242500.0 7
  295.164 35852500.0 999
  295.975 372500.0 10
  296.625 62500.0 2
  296.862 27500.0 1
//

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