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MassBank Record: UT000190

7-HDoHE; LC-ESI-QIT; MS2; CE:10 V; [M-H]-

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

ACCESSION: UT000190
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:10 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$NAME: 7-HDoHE
CH$NAME: 7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid
CH$NAME: (+-)7-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+
CH$LINK: CAS 90780-55-5
CH$LINK: CAYMAN 33300
CH$LINK: INCHIKEY OZXAIGIRPOOJTI-XJAVJPOHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-000x-0059000000-823e9fb1f02d6a5a6cca
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  140.240 9375.0 1
  141.103 446875.0 30
  149.200 15625.0 1
  163.176 137500.0 9
  175.220 9375.0 1
  189.215 250000.0 17
  201.218 243750.0 16
  203.440 15625.0 1
  213.280 9375.0 1
  215.300 9375.0 1
  227.200 25000.0 2
  227.440 12500.0 1
  229.320 46875.0 3
  244.960 12500.0 1
  245.207 128125.0 9
  265.153 40625.0 3
  265.360 12500.0 1
  279.200 9375.0 1
  281.245 8653125.0 577
  281.942 87500.0 6
  282.260 46875.0 3
  282.549 43750.0 3
  282.880 21875.0 1
  283.120 37500.0 3
  285.200 12500.0 1
  299.282 390625.0 26
  299.600 31250.0 2
  325.242 1465625.0 98
  343.135 14981250.0 999
//

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