ACCESSION: MSBNK-Chubu_Univ-UT000028
RECORD_TITLE: 12-HETE; 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$NAME: 12-HETE
CH$NAME: 12S-hydoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-12-Hydroxy-5,8,10,14-icosatetraenoic acid
CH$NAME: 12(S)-HETE
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid
CH$NAME: (5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CAS 54397-83-0
CH$LINK: CAYMAN 34570
CH$LINK: CHEBI 34146
CH$LINK: KEGG C14777
CH$LINK: LIPIDBANK XPR6102
CH$LINK: NIKKAJI J356.364B
CH$LINK: INCHIKEY ZNHVWPKMFKADKW-LQWMCKPYSA-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$SPLASH: splash10-014i-0239000000-975aea1e21d1b6715747
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  117.040 12500.0 1
  135.301 279166.7 15
  135.703 20833.3 1
  139.258 133333.3 7
  139.440 45833.3 3
  145.340 54166.7 3
  153.250 37500.0 2
  153.760 12500.0 1
  159.520 12500.0 1
  161.058 87500.0 5
  161.420 12500.0 1
  163.245 820833.3 45
  163.810 20833.3 1
  164.080 16666.7 1
  164.480 16666.7 1
  166.800 12500.0 1
  166.980 12500.0 1
  177.120 150000.0 8
  177.280 41666.7 2
  178.560 12500.0 1
  179.215 3254166.7 180
  179.840 62500.0 3
  180.160 250000.0 14
  180.848 45833.3 3
  181.270 104166.7 6
  181.520 29166.7 2
  181.776 33333.3 2
  182.640 12500.0 1
  183.120 12500.0 1
  189.200 25000.0 1
  189.440 33333.3 2
  190.400 12500.0 1
  191.440 12500.0 1
  203.275 295833.3 16
  203.440 91666.7 5
  203.564 41666.7 2
  206.720 16666.7 1
  207.237 95833.3 5
  208.320 220833.3 12
  209.280 12500.0 1
  215.320 25000.0 1
  215.520 25000.0 1
  223.240 37500.0 2
  229.227 16666.7 1
  229.440 25000.0 1
  256.720 16666.7 1
  257.373 6691666.7 370
  258.027 362500.0 20
  258.320 104166.7 6
  258.640 175000.0 10
  259.360 20833.3 1
  275.360 525000.0 29
  275.840 16666.7 1
  276.640 12500.0 1
  283.520 20833.3 1
  291.520 12500.0 1
  301.325 5262500.0 291
  301.980 333333.3 18
  302.313 104166.7 6
  302.640 62500.0 3
  302.880 25000.0 1
  303.520 12500.0 1
  304.640 12500.0 1
  319.169 18083333.3 999
  319.840 25000.0 1
  320.000 41666.7 2
//