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MassBank Record: UT000128

17-HDoHE; LC-ESI-QIT; MS2; CE:15 V; [M-H]-

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

ACCESSION: UT000128
RECORD_TITLE: 17-HDoHE; LC-ESI-QIT; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-0006-0039000000-48f90299565a21ed8ea0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  147.120 12500.0 2
  149.040 6250.0 1
  163.120 21875.0 3
  173.040 31250.0 4
  173.380 9375.0 1
  189.232 56250.0 7
  201.149 753125.0 94
  227.200 25000.0 3
  229.193 131250.0 16
  231.200 40625.0 5
  245.154 281250.0 35
  245.840 12500.0 2
  255.120 15625.0 2
  255.360 6250.0 1
  265.173 31250.0 4
  272.960 9375.0 1
  273.120 15625.0 2
  274.000 53125.0 7
  274.206 53125.0 7
  281.224 1743750.0 217
  281.680 12500.0 2
  282.320 6250.0 1
  283.173 18750.0 2
  299.210 209375.0 26
  299.840 6250.0 1
  307.120 6250.0 1
  307.280 9375.0 1
  325.165 571875.0 71
  343.124 8043750.0 999
  343.680 12500.0 2
  344.000 9375.0 1
//

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