ACCESSION: MSBNK-Chubu_Univ-UT000195
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0ue9-0190000000-ba471c066a23a2e864a5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.120 6250.0 35
  113.080 12500.0 70
  115.200 6250.0 35
  119.040 9375.0 53
  120.960 6250.0 35
  143.120 9375.0 53
  159.280 6250.0 35
  161.040 6250.0 35
  173.080 18750.0 105
  201.156 178125.0 999
  227.153 46875.0 263
  245.200 18750.0 105
  253.280 15625.0 88
  281.194 121875.0 684
  299.120 15625.0 88
//