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MassBank Record: UT000024

12-HEPE; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: UT000024
RECORD_TITLE: 12-HEPE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-014i-0119000000-62964c693ac67e278883
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  147.280 9375.0 21
  161.093 18750.0 41
  178.960 15625.0 34
  179.120 25000.0 55
  187.120 12500.0 28
  201.120 12500.0 28
  255.040 56250.0 124
  255.280 15625.0 34
  317.223 453125.0 999
//

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