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MassBank Record: UT000127

17-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: UT000127
RECORD_TITLE: 17-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$NAME: 17-HDoHE
CH$NAME: 17-hydroxy-4Z,7Z,10Z,13Z,15E,19E-docosahexaenoic acid
CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-17-Hydroxy-4,7,10,13,16,19-docosahexaenoic acid
CH$NAME: (+-)17-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3+,19-16+
CH$LINK: CAS 90780-52-2
CH$LINK: CAYMAN 33650
CH$LINK: NIKKAJI J588.337G
CH$LINK: INCHIKEY SWTYBBUBEPPYCX-BQRHHIOESA-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$SPLASH: splash10-0006-0039000000-957ad31d09b98b334a54
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  162.960 15625.0 2
  163.120 9375.0 1
  163.280 6250.0 1
  173.040 12500.0 1
  189.280 18750.0 2
  201.188 715625.0 73
  211.360 6250.0 1
  227.120 34375.0 3
  229.187 159375.0 16
  230.880 6250.0 1
  231.040 15625.0 2
  231.200 34375.0 3
  245.187 418750.0 42
  247.200 15625.0 2
  255.120 9375.0 1
  257.120 6250.0 1
  264.960 9375.0 1
  265.200 15625.0 2
  265.440 9375.0 1
  273.200 62500.0 6
  274.107 31250.0 3
  281.218 1718750.0 174
  282.240 9375.0 1
  283.360 6250.0 1
  297.360 6250.0 1
  299.244 259375.0 26
  299.680 9375.0 1
  307.280 6250.0 1
  323.040 9375.0 1
  325.199 715625.0 73
  343.124 9843750.0 999
  343.880 9375.0 1
//

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