ACCESSION: MSBNK-Chubu_Univ-UT000014
RECORD_TITLE: 12,13-EODE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-002b-0290000000-8a74ecedbe7b89b6c260
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  99.120 7500.0 1
  113.100 22500.0 2
  127.240 5000.0 1
  129.053 22500.0 2
  151.360 15000.0 2
  167.040 5000.0 1
  169.120 12500.0 1
  171.040 15000.0 2
  171.200 15000.0 2
  177.180 177500.0 18
  179.178 285000.0 29
  179.840 5000.0 1
  181.083 122500.0 13
  181.520 15000.0 2
  182.380 10000.0 1
  183.190 1065000.0 109
  184.000 7500.0 1
  184.240 10000.0 1
  185.440 10000.0 1
  194.640 5000.0 1
  195.146 4075000.0 418
  195.848 50000.0 5
  196.080 20000.0 2
  196.583 45000.0 5
  197.233 47500.0 5
  205.088 42500.0 4
  205.280 12500.0 1
  211.280 7500.0 1
  219.120 10000.0 1
  220.400 5000.0 1
  221.120 15000.0 2
  223.303 45000.0 5
  227.120 12500.0 1
  227.280 25000.0 3
  233.237 255000.0 26
  233.920 7500.0 1
  238.240 7500.0 1
  249.240 25000.0 3
  251.251 195000.0 20
  251.500 15000.0 2
  253.200 7500.0 1
  257.200 10000.0 1
  259.221 127500.0 13
  267.280 20000.0 2
  274.880 7500.0 1
  275.200 35000.0 4
  275.360 55000.0 6
  277.210 7835000.0 803
  277.980 35000.0 4
  278.349 80000.0 8
  278.960 5000.0 1
  293.195 225000.0 23
  295.167 9750000.0 999
  295.840 27500.0 3
  296.560 12500.0 1
  296.800 5000.0 1
//