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MassBank Record: UT000157

4-HDoHE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-

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

ACCESSION: UT000157
RECORD_TITLE: 4-HDoHE; 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$NAME: 4-HDoHE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-000x-0296000000-67fa42c387f353cef78e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  83.120 12500.0 13
  96.640 6250.0 6
  97.040 9375.0 10
  101.044 203125.0 207
  115.040 93750.0 96
  122.960 9375.0 10
  132.960 31250.0 32
  148.960 9375.0 10
  149.120 6250.0 6
  161.120 9375.0 10
  173.100 56250.0 57
  175.040 12500.0 13
  175.200 12500.0 13
  215.136 37500.0 38
  227.040 15625.0 16
  227.200 21875.0 22
  241.143 109375.0 112
  243.040 21875.0 22
  245.200 9375.0 10
  281.161 975000.0 996
  283.120 15625.0 16
  297.120 6250.0 6
  299.158 456250.0 466
  307.120 15625.0 16
  325.146 246875.0 252
  341.200 9375.0 10
  343.124 978125.0 999
//

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