ACCESSION: MSBNK-Chubu_Univ-UT000016
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-004j-0390000000-7d08411d70342a20ba6a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  98.960 10000.0 30
  99.280 7500.0 22
  112.960 10000.0 30
  162.960 7500.0 22
  177.040 20000.0 59
  179.040 10000.0 30
  183.098 87500.0 259
  195.078 122500.0 363
  205.120 7500.0 22
  222.080 7500.0 22
  223.040 5000.0 15
  233.040 17500.0 52
  233.180 17500.0 52
  259.223 7500.0 22
  277.188 337500.0 999
  293.280 15000.0 44
  295.208 172500.0 511
//