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MassBank Record: UT000131

17-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: UT000131
RECORD_TITLE: 17-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$NAME: 17-HDoHE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0fai-0092000000-b25ee03fae20a9b9c4f3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  118.960 9375.0 49
  119.120 6250.0 33
  162.960 15625.0 82
  172.960 9375.0 49
  173.120 9375.0 49
  175.200 9375.0 49
  201.141 168750.0 884
  203.200 18750.0 98
  227.099 62500.0 328
  229.136 28125.0 147
  245.000 25000.0 131
  245.240 12500.0 66
  247.200 9375.0 49
  272.960 12500.0 66
  273.200 18750.0 98
  281.176 190625.0 999
  299.120 15625.0 82
  325.100 28125.0 147
  343.097 90625.0 475
  343.280 18750.0 98
//

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