ACCESSION: MSBNK-Chubu_Univ-UT000149
RECORD_TITLE: 20-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$NAME: 20-HDoHE
CH$NAME: 20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid
CH$NAME: (+-)20-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+
CH$LINK: CAS 90906-41-5
CH$LINK: CAYMAN 33750
CH$LINK: INCHIKEY YUZXOJOCNGKDNI-LFVREGEGSA-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$SPLASH: splash10-000y-0192000000-c4c5879a3d75a49fa704
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  119.040 12500.0 16
  133.040 34375.0 44
  143.160 12500.0 16
  145.120 18750.0 24
  147.040 21875.0 28
  147.280 12500.0 16
  153.040 6250.0 8
  159.069 31250.0 40
  161.120 50000.0 64
  163.120 18750.0 24
  171.040 6250.0 8
  173.040 25000.0 32
  173.180 9375.0 12
  175.040 21875.0 28
  175.200 21875.0 28
  181.040 6250.0 8
  183.040 6250.0 8
  187.104 206250.0 265
  189.120 15625.0 20
  193.120 6250.0 8
  193.280 9375.0 12
  199.120 34375.0 44
  201.120 15625.0 20
  207.120 31250.0 40
  211.120 31250.0 40
  213.200 21875.0 28
  215.107 43750.0 56
  227.093 143750.0 185
  229.200 12500.0 16
  239.120 6250.0 8
  241.129 525000.0 674
  243.173 18750.0 24
  245.110 31250.0 40
  253.120 21875.0 28
  259.040 6250.0 8
  265.200 9375.0 12
  269.200 9375.0 12
  271.160 9375.0 12
  273.200 6250.0 8
  281.175 778125.0 999
  282.880 6250.0 8
  283.133 15625.0 20
  285.083 218750.0 281
  285.440 15625.0 20
  287.200 59375.0 76
  297.120 21875.0 28
  299.169 590625.0 758
  307.200 9375.0 12
  315.200 6250.0 8
  325.156 193750.0 249
  325.440 15625.0 20
  343.130 634375.0 814
//