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MassBank Record: UT000102

15-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: UT000102
RECORD_TITLE: 15-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$NAME: 15-HEPE
CH$NAME: 15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid
CH$NAME: (5Z,8Z,11Z,14Z,17Z)-15-Hydroxy-5,8,11,14,17-icosapentaenoic acid
CH$NAME: (+-)15-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.21949
CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
CH$LINK: CAS 88852-33-9
CH$LINK: CAYMAN 32700
CH$LINK: LIPIDBANK DFA8126
CH$LINK: NIKKAJI J1.881.939B
CH$LINK: INCHIKEY WLKCSMCLEKGITB-DBVSHIMFSA-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$SPLASH: splash10-014i-0189000000-234c1427efa0cb7915f7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  121.040 6250.0 1
  162.910 34375.0 5
  163.120 118750.0 18
  172.960 12500.0 2
  174.720 6250.0 1
  175.185 809375.0 126
  175.440 56250.0 9
  175.600 6250.0 1
  176.720 9375.0 1
  177.440 9375.0 1
  191.040 12500.0 2
  193.100 12500.0 2
  201.164 96875.0 15
  201.360 21875.0 3
  203.218 62500.0 10
  203.440 12500.0 2
  205.120 12500.0 2
  207.280 9375.0 1
  219.143 775000.0 121
  220.160 6250.0 1
  220.400 6250.0 1
  221.040 62500.0 10
  221.264 62500.0 10
  227.280 9375.0 1
  247.140 362500.0 56
  248.080 93750.0 15
  255.205 2690625.0 419
  256.080 9375.0 1
  273.183 225000.0 35
  274.960 6250.0 1
  275.120 6250.0 1
  281.280 6250.0 1
  299.181 1200000.0 187
  300.320 9375.0 1
  317.128 6421875.0 999
  318.080 9375.0 1
//

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