ACCESSION: MSBNK-Chubu_Univ-UT000225
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0umi-0950000000-692dd4f4e4e822232b56
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  75.120 10000.0 27
  90.880 7500.0 21
  97.040 12500.0 34
  123.040 7500.0 21
  125.108 97500.0 267
  127.090 135000.0 369
  136.960 7500.0 21
  137.120 10000.0 27
  139.200 5000.0 14
  148.960 7500.0 21
  155.120 50000.0 137
  165.020 20000.0 55
  165.200 7500.0 21
  171.051 317500.0 869
  183.213 12500.0 34
  199.015 47500.0 130
  201.077 365000.0 999
  206.960 12500.0 34
  223.040 17500.0 48
  264.960 5000.0 14
  277.120 20000.0 55
//