ACCESSION: MSBNK-Chubu_Univ-UT000219
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-03di-0009000000-4336a635801eac094dc0
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  171.040 70000.0 2
  171.200 22500.0 1
  199.040 22500.0 1
  201.172 1957500.0 66
  201.787 85000.0 3
  202.311 72500.0 2
  202.640 15000.0 1
  203.480 25000.0 1
  203.709 37500.0 1
  222.960 15000.0 1
  277.040 30000.0 1
  277.275 112500.0 4
  295.280 615000.0 21
  296.080 17500.0 1
  297.154 45000.0 2
  313.156 29752500.0 999
  313.937 105000.0 4
  314.533 32500.0 1
  314.960 15000.0 1
//