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MassBank Record: UT000133

17-HDoHE; LC-ESI-QIT; MS2; CE:40 V; [M-H]-

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

ACCESSION: UT000133
RECORD_TITLE: 17-HDoHE; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-01i0-0910000000-9f75791e0e7f8c656410
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  118.933 18750.0 999
  119.120 15625.0 833
  120.960 6250.0 333
  121.280 9375.0 500
  173.200 18750.0 999
  187.040 9375.0 500
  253.120 9375.0 500
//

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