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MassBank Record: UT000151

20-HDoHE; LC-ESI-QIT; MS2; CE:40 V; [M-H]-

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

ACCESSION: UT000151
RECORD_TITLE: 20-HDoHE; LC-ESI-QIT; MS2; CE:40 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$NAME: 20-HDoHE
CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
CH$NAME: (+-)20-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
CH$LINK: CAS 90906-41-5
CH$LINK: CAYMAN 33750
CH$LINK: INCHIKEY YUZXOJOCNGKDNI-LFVREGEGSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00du-0972000000-665caab5b864af5cd2d4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  71.200 6250.0 250
  133.040 15625.0 624
  143.140 9375.0 375
  145.040 12500.0 500
  173.040 25000.0 999
  173.200 21875.0 874
  185.040 6250.0 250
  187.200 25000.0 999
  213.040 9375.0 375
  227.200 6250.0 250
  230.960 6250.0 250
  241.040 21875.0 874
  271.040 15625.0 624
  285.040 9375.0 375
  285.200 15625.0 624
  299.120 6250.0 250
  315.200 6250.0 250
  343.120 21875.0 874
  343.280 6250.0 250
//

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