ACCESSION: MSBNK-Chubu_Univ-UT000109
RECORD_TITLE: 15-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$NAME: 15-HETE
CH$NAME: 15S-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
CH$NAME: (5Z,8Z,11Z,14Z)-15-Hydroxy-5,8,11,14-icosatetraenoic acid
CH$NAME: 15(S)-HETE
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate
CH$NAME: (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate
CH$NAME: (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
CH$LINK: CAS 54845-95-3
CH$LINK: CAYMAN 34720
CH$LINK: CHEBI 15558
CH$LINK: KEGG C04742
CH$LINK: LIPIDBANK DFA8140
CH$LINK: NIKKAJI J246.650C
CH$LINK: PUBCHEM CID:5280724
CH$LINK: INCHIKEY JSFATNQSLKRBCI-VAEKSGALSA-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$SPLASH: splash10-014i-0269000000-6b7e052cfd2bb97562de
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  99.040 16666.7 1
  113.187 79166.7 4
  121.120 25000.0 1
  143.280 16666.7 1
  149.280 50000.0 3
  153.120 12500.0 1
  155.040 25000.0 1
  161.200 37500.0 2
  163.258 137500.0 7
  165.360 25000.0 1
  173.600 12500.0 1
  174.560 20833.3 1
  175.314 4795833.3 260
  175.857 154166.7 8
  176.318 570833.3 31
  176.686 70833.3 4
  177.225 308333.3 17
  177.600 45833.3 2
  178.032 45833.3 2
  178.433 62500.0 3
  178.720 29166.7 2
  179.120 25000.0 1
  179.380 20833.3 1
  179.640 20833.3 1
  179.840 12500.0 1
  181.248 45833.3 2
  181.520 25000.0 1
  183.080 66666.7 4
  183.440 62500.0 3
  184.200 41666.7 2
  185.200 16666.7 1
  191.440 41666.7 2
  193.232 66666.7 4
  193.440 100000.0 5
  201.305 116666.7 6
  202.640 12500.0 1
  202.800 16666.7 1
  203.210 745833.3 40
  203.360 387500.0 21
  203.562 112500.0 6
  203.987 25000.0 1
  205.322 362500.0 20
  206.120 20833.3 1
  206.800 12500.0 1
  207.120 20833.3 1
  207.280 12500.0 1
  216.160 12500.0 1
  219.292 3579166.7 194
  219.937 333333.3 18
  220.608 200000.0 11
  221.374 212500.0 12
  221.680 16666.7 1
  221.980 16666.7 1
  223.213 20833.3 1
  223.507 79166.7 4
  223.920 12500.0 1
  224.240 16666.7 1
  232.560 12500.0 1
  233.200 12500.0 1
  241.600 20833.3 1
  245.550 29166.7 2
  256.592 25000.0 1
  257.409 10137500.0 549
  258.035 779166.7 42
  258.336 595833.3 32
  258.720 341666.7 19
  259.347 20833.3 1
  259.520 29166.7 2
  259.920 16666.7 1
  261.120 12500.0 1
  271.360 20833.3 1
  273.440 25000.0 1
  274.080 41666.7 2
  274.240 12500.0 1
  275.409 1170833.3 63
  276.000 16666.7 1
  276.446 37500.0 2
  276.560 37500.0 2
  283.040 58333.3 3
  283.343 100000.0 5
  283.680 12500.0 1
  301.346 8725000.0 473
  302.003 425000.0 23
  302.240 154166.7 8
  302.680 137500.0 7
  303.013 16666.7 1
  303.520 16666.7 1
  303.840 12500.0 1
  317.120 25000.0 1
  317.316 87500.0 5
  317.600 12500.0 1
  319.170 18445833.3 999
  320.360 41666.7 2
  320.960 20833.3 1
//