ACCESSION: MSBNK-Chubu_Univ-UT000220
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:25 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2012.05.21)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 9,10-DiHOME
CH$NAME: 9,10-dihydroxy-12Z-octadecenoic acid
CH$NAME: (+-)9,10-DiHOME
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₄O₄
CH$EXACT_MASS: 314.24571
CH$SMILES: CCCCCC=CCC(O)C(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
CH$LINK: CAS 263399-34-4
CH$LINK: CAYMAN 53400
CH$LINK: LIPIDBANK DFA8024
CH$LINK: INCHIKEY XEBKSQSGNGRGDW-JXMROGBWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$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$SPLASH: splash10-03di-0049000000-1d9acdeca87439e56936
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  91.120 15000.0 1
  155.040 12500.0 1
  155.253 40000.0 2
  157.200 12500.0 1
  165.040 37500.0 2
  165.200 22500.0 1
  171.143 452500.0 19
  171.680 32500.0 1
  172.720 17500.0 1
  183.255 125000.0 5
  199.093 72500.0 3
  199.360 20000.0 1
  201.143 8432500.0 361
  201.827 302500.0 13
  202.080 50000.0 2
  202.512 425000.0 18
  203.330 107500.0 5
  203.600 40000.0 2
  203.954 60000.0 3
  204.240 20000.0 1
  205.120 12500.0 1
  207.920 12500.0 1
  222.960 40000.0 2
  223.150 27500.0 1
  277.224 1065000.0 46
  277.840 12500.0 1
  278.520 27500.0 1
  295.259 1927500.0 83
  296.610 35000.0 2
  297.040 15000.0 1
  311.234 95000.0 4
  313.161 23305000.0 999
  313.978 115000.0 5
  314.520 32500.0 1
//