ACCESSION: MSBNK-Chubu_Univ-UT000015
RECORD_TITLE: 12,13-EODE; 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$NAME: 12,13-EODE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-002b-0390000000-3ba9cd6fcdf18a7acf0d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  99.120 15000.0 6
  111.040 7500.0 3
  113.070 22500.0 10
  127.120 12500.0 5
  167.040 5000.0 2
  169.040 5000.0 2
  169.200 7500.0 3
  175.120 12500.0 5
  176.960 15000.0 6
  177.140 47500.0 20
  179.120 67500.0 29
  179.280 30000.0 13
  181.200 17500.0 7
  183.116 437500.0 186
  195.118 1210000.0 515
  197.240 7500.0 3
  203.120 17500.0 7
  205.250 27500.0 12
  220.080 40000.0 17
  227.040 25000.0 11
  227.360 7500.0 3
  233.180 82500.0 35
  238.080 7500.0 3
  241.200 10000.0 4
  249.040 15000.0 6
  251.227 45000.0 19
  259.120 117500.0 50
  259.280 25000.0 11
  275.143 15000.0 6
  276.800 5000.0 2
  277.168 2345000.0 999
  277.840 5000.0 2
  293.194 82500.0 35
  295.155 1802500.0 768
  295.980 12500.0 5
//