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MassBank Record: UT000161

4-HDoHE; LC-ESI-QIT; MS2; CE:45 V; [M-H]-

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

ACCESSION: UT000161
RECORD_TITLE: 4-HDoHE; LC-ESI-QIT; MS2; CE:45 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$NAME: 4-HDoHE
CH$NAME: 4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
CH$NAME: (+-)4-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+
CH$LINK: CAS 90906-40-4
CH$LINK: CAYMAN 33200
CH$LINK: INCHIKEY IFRKCNPQVIJFAQ-PQVBWYSWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0udi-4900000000-740294a30e5866cae183
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.960 21875.0 411
  96.880 15625.0 294
  100.984 53125.0 999
  101.180 9375.0 176
  111.040 6250.0 118
  115.120 6250.0 118
  132.880 6250.0 118
  227.120 6250.0 118
//

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