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MassBank Record: UT000111

15-HETE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000111
RECORD_TITLE: 15-HETE; 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$NAME: 15-HETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0pvi-0395000000-5aefff1d8848add1df10
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.920 8333.3 2
  97.120 8333.3 2
  99.080 16666.7 4
  99.280 16666.7 4
  107.120 8333.3 2
  113.080 175000.0 37
  139.142 100000.0 21
  141.040 12500.0 3
  146.880 20833.3 4
  147.200 25000.0 5
  149.040 58333.3 12
  157.120 8333.3 2
  158.960 20833.3 4
  161.120 16666.7 4
  161.440 8333.3 2
  162.850 33333.3 7
  163.114 91666.7 20
  167.120 66666.7 14
  173.120 16666.7 4
  175.146 1683333.3 360
  177.120 170833.3 37
  181.120 33333.3 7
  183.110 41666.7 9
  183.440 8333.3 2
  185.040 25000.0 5
  189.175 158333.3 34
  191.120 75000.0 16
  193.132 100000.0 21
  195.140 45833.3 10
  199.147 58333.3 12
  201.065 275000.0 59
  201.200 100000.0 21
  201.520 8333.3 2
  203.198 879166.7 188
  205.177 66666.7 14
  206.000 8333.3 2
  215.171 70833.3 15
  215.360 12500.0 3
  217.128 50000.0 11
  219.139 808333.3 173
  221.135 404166.7 86
  223.160 162500.0 35
  229.200 275000.0 59
  231.120 16666.7 4
  245.160 75000.0 16
  247.280 16666.7 4
  255.100 16666.7 4
  255.440 8333.3 2
  257.206 4670833.3 999
  265.040 29166.7 6
  273.084 87500.0 19
  275.188 562500.0 120
  275.660 12500.0 3
  283.186 295833.3 63
  301.154 3000000.0 642
  316.960 25000.0 5
  319.153 2691666.7 576
//

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