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MassBank Record: UT000223

9,10-DiHOME; LC-ESI-QIT; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT000223
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0udi-0490000000-5c7529e26b7379daa0fc
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  74.880 15000.0 3
  91.040 20000.0 4
  97.080 5000.0 1
  123.000 20000.0 4
  125.088 225000.0 49
  125.440 5000.0 1
  127.105 230000.0 50
  137.040 22500.0 5
  139.070 22500.0 5
  143.120 15000.0 3
  146.800 7500.0 2
  147.040 15000.0 3
  153.025 37500.0 8
  155.090 197500.0 43
  157.120 32500.0 7
  165.071 325000.0 71
  171.075 772500.0 168
  173.120 20000.0 4
  183.105 202500.0 44
  199.110 277500.0 60
  200.080 5000.0 1
  201.071 4602500.0 999
  201.780 7500.0 2
  223.040 25000.0 5
  233.187 30000.0 7
  265.120 5000.0 1
  277.167 575000.0 125
  293.120 5000.0 1
  295.165 132500.0 29
  311.000 10000.0 2
  311.280 7500.0 2
  312.880 5000.0 1
  313.164 197500.0 43
//

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