ACCESSION: MSBNK-Chubu_Univ-UT000191
RECORD_TITLE: 7-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$NAME: 7-HDoHE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$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$SPLASH: splash10-000x-0069000000-b59e911b47ac3a2da149
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  97.120 9375.0 1
  113.040 9375.0 1
  135.040 6250.0 1
  141.100 143750.0 12
  143.120 6250.0 1
  143.280 9375.0 1
  147.200 6250.0 1
  161.120 6250.0 1
  163.147 56250.0 5
  163.360 9375.0 1
  173.120 12500.0 1
  175.240 9375.0 1
  177.360 9375.0 1
  189.200 215625.0 18
  195.120 15625.0 1
  200.240 6250.0 1
  200.800 6250.0 1
  201.223 521875.0 44
  202.160 9375.0 1
  203.200 15625.0 1
  203.360 6250.0 1
  219.120 6250.0 1
  227.182 150000.0 13
  227.920 6250.0 1
  229.200 12500.0 1
  230.400 15625.0 1
  245.224 90625.0 8
  265.360 12500.0 1
  269.360 6250.0 1
  281.238 7900000.0 665
  282.000 109375.0 9
  282.240 37500.0 3
  282.664 78125.0 7
  283.280 6250.0 1
  299.238 425000.0 36
  325.189 1396875.0 118
  326.080 12500.0 1
  343.126 11859375.0 999
  343.920 6250.0 1
//