ACCESSION: MSBNK-Chubu_Univ-UT000221
RECORD_TITLE: 9,10-DiHOME; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0w29-0194000000-42d4a62f1bd0b85ad15f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  91.088 15000.0 1
  98.960 10000.0 1
  125.120 45000.0 3
  127.120 75000.0 6
  139.040 20000.0 2
  141.120 7500.0 1
  153.040 20000.0 2
  155.153 187500.0 14
  155.520 7500.0 1
  157.107 22500.0 2
  165.184 280000.0 21
  166.000 10000.0 1
  171.130 1085000.0 82
  172.013 12500.0 1
  172.240 15000.0 1
  172.720 20000.0 2
  172.940 20000.0 2
  173.920 10000.0 1
  181.160 20000.0 2
  183.139 367500.0 28
  183.440 17500.0 1
  195.200 12500.0 1
  199.104 365000.0 28
  200.160 15000.0 1
  200.320 7500.0 1
  200.533 12500.0 1
  201.112 13245000.0 999
  201.753 192500.0 15
  202.000 110000.0 8
  202.320 32500.0 2
  202.800 17500.0 1
  203.440 7500.0 1
  203.840 10000.0 1
  223.025 42500.0 3
  233.212 20000.0 2
  259.200 12500.0 1
  277.196 2210000.0 167
  277.907 17500.0 1
  292.960 7500.0 1
  295.189 2117500.0 160
  296.160 17500.0 1
  297.040 7500.0 1
  311.211 145000.0 11
  313.172 9857500.0 743
  314.000 35000.0 3
  314.320 10000.0 1
//