ACCESSION: MSBNK-Chubu_Univ-UT000222
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0udi-0291000000-512176d5b5bef61ddbf1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  90.960 17500.0 2
  97.120 10000.0 1
  122.960 5000.0 1
  124.800 17500.0 2
  125.056 172500.0 18
  127.120 172500.0 18
  137.200 27500.0 3
  139.120 15000.0 2
  139.280 5000.0 1
  141.120 7500.0 1
  142.960 10000.0 1
  143.120 10000.0 1
  147.120 7500.0 1
  153.040 15000.0 2
  155.093 265000.0 27
  156.960 7500.0 1
  157.200 25000.0 3
  165.124 420000.0 43
  166.400 7500.0 1
  170.800 27500.0 3
  171.108 1030000.0 105
  171.776 25000.0 3
  172.160 15000.0 2
  173.280 17500.0 2
  183.110 312500.0 32
  183.360 22500.0 2
  194.960 7500.0 1
  199.120 382500.0 39
  200.400 5000.0 1
  201.092 9775000.0 999
  202.080 25000.0 3
  202.480 20000.0 2
  202.720 7500.0 1
  222.977 57500.0 6
  233.200 20000.0 2
  233.360 7500.0 1
  251.227 17500.0 2
  259.120 12500.0 1
  277.170 1560000.0 159
  278.160 5000.0 1
  293.090 17500.0 2
  295.169 832500.0 85
  311.107 45000.0 5
  313.155 1717500.0 176
//