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MassBank Record: UT000023

12-HEPE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

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

ACCESSION: UT000023
RECORD_TITLE: 12-HEPE; 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$NAME: 12-HEPE
CH$NAME: 12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,10E,12S,14Z,17Z)-12-Hydroxy-5,8,10,14,17-icosapentaenoic acid
CH$NAME: (+-)12-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC=CCC(O)C=CC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CAS 81187-21-5
CH$LINK: CAYMAN 32540
CH$LINK: LIPIDBANK DFA8125
CH$LINK: NIKKAJI J343.413C
CH$LINK: INCHIKEY MCRJLMXYVFDXLS-UOLHMMFFSA-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$SPLASH: splash10-014i-0369000000-9e078b5282a5ceb6c234
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  152.960 6250.0 10
  159.040 6250.0 10
  161.120 12500.0 20
  163.200 25000.0 39
  177.040 43750.0 69
  179.100 93750.0 147
  189.240 6250.0 10
  191.120 25000.0 39
  201.130 21875.0 34
  207.120 9375.0 15
  213.200 12500.0 20
  243.120 15625.0 24
  255.163 256250.0 402
  273.091 68750.0 108
  299.120 62500.0 98
  317.209 637500.0 999
//

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