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MassBank Record: UT000194

7-HDoHE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-

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

ACCESSION: UT000194
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0f89-0190000000-8ef90e9a90dbb5a40972
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  113.040 40625.0 69
  119.040 9375.0 16
  146.960 6250.0 11
  147.120 9375.0 16
  157.200 9375.0 16
  161.200 9375.0 16
  163.280 6250.0 11
  173.040 25000.0 43
  173.200 18750.0 32
  175.093 50000.0 85
  183.040 37500.0 64
  187.160 6250.0 11
  189.147 21875.0 37
  201.113 387500.0 662
  227.107 134375.0 230
  229.360 9375.0 16
  245.145 50000.0 85
  253.120 12500.0 21
  253.280 15625.0 27
  271.200 6250.0 11
  281.174 584375.0 999
  282.240 6250.0 11
  282.960 25000.0 43
  299.212 43750.0 75
  325.200 46875.0 80
  343.151 71875.0 123
//

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