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MassBank Record: UT000165

5-HEPE; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: UT000165
RECORD_TITLE: 5-HEPE; 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$NAME: 5-HEPE
CH$NAME: 5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid
CH$NAME: (+-)5-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
CH$LINK: CAS 83952-40-3
CH$LINK: CAYMAN 32200
CH$LINK: LIPIDBANK DFA8118
CH$LINK: NIKKAJI J1.881.939B
CH$LINK: INCHIKEY FTAGQROYQYQRHF-GHWNLOBHSA-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$SPLASH: splash10-066r-0096000000-11dd227bf2984da13b9b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.058 215625.0 60
  123.040 6250.0 2
  149.120 9375.0 3
  163.130 150000.0 42
  175.120 6250.0 2
  180.960 6250.0 2
  185.200 6250.0 2
  189.040 12500.0 3
  201.154 496875.0 138
  203.040 12500.0 3
  203.260 43750.0 12
  221.200 9375.0 3
  239.200 25000.0 7
  245.520 12500.0 3
  255.180 3346875.0 929
  255.570 31250.0 9
  255.760 6250.0 2
  256.080 12500.0 3
  273.156 65625.0 18
  299.132 1196875.0 332
  315.120 6250.0 2
  317.134 3600000.0 999
//

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