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MassBank Record: UT000103

15-HEPE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-

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

ACCESSION: UT000103
RECORD_TITLE: 15-HEPE; LC-ESI-QIT; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-066r-0196000000-8624d10a12528f37f821
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  111.120 18750.0 9
  121.000 18750.0 9
  147.107 21875.0 11
  149.040 12500.0 6
  151.040 9375.0 5
  175.120 456250.0 219
  177.120 34375.0 17
  187.040 6250.0 3
  201.163 109375.0 53
  203.040 75000.0 36
  217.200 6250.0 3
  219.102 381250.0 183
  221.040 62500.0 30
  221.175 96875.0 47
  229.200 31250.0 15
  247.098 215625.0 104
  248.128 65625.0 32
  255.180 1290625.0 620
  273.200 75000.0 36
  281.213 18750.0 9
  299.123 550000.0 264
  315.160 6250.0 3
  317.136 2078125.0 999
//

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