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MassBank Record: UT000105

15-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: UT000105
RECORD_TITLE: 15-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$NAME: 15-HEPE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-014i-0239000000-3d78dc1adc4d3308297d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  83.040 6250.0 13
  111.200 18750.0 38
  121.040 6250.0 13
  172.880 9375.0 19
  173.040 21875.0 44
  173.280 6250.0 13
  175.120 50000.0 101
  177.120 6250.0 13
  187.160 6250.0 13
  191.120 15625.0 31
  200.960 15625.0 31
  201.120 25000.0 50
  202.960 9375.0 19
  203.120 12500.0 25
  218.960 6250.0 13
  221.120 9375.0 19
  221.280 12500.0 25
  227.200 9375.0 19
  229.040 18750.0 38
  245.200 6250.0 13
  246.960 12500.0 25
  247.120 12500.0 25
  255.104 43750.0 88
  273.140 15625.0 31
  299.280 12500.0 25
  317.209 496875.0 999
  317.600 31250.0 63
//

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