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MassBank Record: MSBNK-Chubu_Univ-UT000300

LTB5; LC-ESI-QIT; MS2; CE:20 V; [M-H]-

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

ACCESSION: MSBNK-Chubu_Univ-UT000300
RECORD_TITLE: LTB5; LC-ESI-QIT; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: LTB5
CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z,17Z-eicosapentaenoic acid
CH$NAME: 5,12-Dihydroxy-6,8,10,14,17-icosapentaenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C20H30O4
CH$EXACT_MASS: 334.21441
CH$SMILES: CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
CH$LINK: CAS 88763-92-2
CH$LINK: LIPIDBANK XPR4102
CH$LINK: NIKKAJI J373.697K
CH$LINK: INCHIKEY BISQPGCQOHLHQK-HDNPQISLSA-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$SPLASH: splash10-001i-0209000000-a818cc05c0ef95e2ad4d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  111.040 9375.0 1
  122.960 15625.0 1
  123.200 34375.0 3
  129.060 34375.0 3
  150.960 40625.0 3
  151.144 84375.0 7
  155.093 12500.0 1
  160.800 31250.0 2
  161.074 156250.0 12
  163.040 9375.0 1
  167.120 18750.0 1
  173.200 12500.0 1
  177.120 156250.0 12
  179.120 40625.0 3
  181.085 121875.0 10
  195.123 2525000.0 200
  195.760 28125.0 2
  201.200 162500.0 13
  201.520 9375.0 1
  205.186 171875.0 14
  217.200 12500.0 1
  237.200 12500.0 1
  243.250 25000.0 2
  253.200 100000.0 8
  255.120 15625.0 1
  261.120 9375.0 1
  271.179 487500.0 39
  271.760 12500.0 1
  289.200 9375.0 1
  297.145 93750.0 7
  315.185 1743750.0 138
  333.125 12615625.0 999
  334.000 9375.0 1
//

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