ACCESSION: MSBNK-Chubu_Univ-UT000192
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-001l-0096000000-455a5f81be7d9ba5dabc
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  96.880 9375.0 2
  97.120 12500.0 2
  112.960 15625.0 3
  139.200 6250.0 1
  141.100 25000.0 4
  141.360 9375.0 2
  143.120 6250.0 1
  147.120 21875.0 4
  159.280 9375.0 2
  163.182 18750.0 3
  173.120 9375.0 2
  175.200 37500.0 6
  177.200 15625.0 3
  183.120 18750.0 3
  187.040 18750.0 3
  187.280 12500.0 2
  189.160 71875.0 12
  189.453 15625.0 3
  199.200 9375.0 2
  201.195 828125.0 134
  201.600 15625.0 3
  213.120 18750.0 3
  213.400 6250.0 1
  227.209 350000.0 57
  229.149 21875.0 4
  230.160 6250.0 1
  241.360 6250.0 1
  243.040 6250.0 1
  245.158 168750.0 27
  253.200 15625.0 3
  265.120 37500.0 6
  265.420 9375.0 2
  271.150 15625.0 3
  281.199 6178125.0 999
  281.920 21875.0 4
  282.240 6250.0 1
  299.197 471875.0 76
  323.120 9375.0 2
  325.170 1118750.0 181
  342.640 6250.0 1
  343.132 5143750.0 832
  343.680 21875.0 4
//