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MassBank Record: MSBNK-Chubu_Univ-UT000303

LTB5; LC-ESI-QIT; MS2; CE:35 V; [M-H]-

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

ACCESSION: MSBNK-Chubu_Univ-UT000303
RECORD_TITLE: LTB5; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0gwb-0911000000-58f74003122760d3bd4d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  70.880 6250.0 34
  71.120 9375.0 52
  93.040 9375.0 52
  107.040 9375.0 52
  108.960 40625.0 224
  110.960 9375.0 52
  118.960 6250.0 34
  123.120 56250.0 310
  128.993 53125.0 293
  132.960 6250.0 34
  135.040 9375.0 52
  147.120 18750.0 103
  151.109 90625.0 500
  154.960 12500.0 69
  155.200 6250.0 34
  159.010 28125.0 155
  161.050 93750.0 517
  172.960 9375.0 52
  173.200 12500.0 69
  177.040 15625.0 86
  179.120 12500.0 69
  181.120 71875.0 396
  195.040 181250.0 999
  201.040 18750.0 103
  201.200 31250.0 172
  205.063 12500.0 69
  243.147 12500.0 69
  271.160 12500.0 69
  297.080 12500.0 69
  315.067 56250.0 310
  332.980 40625.0 224
//

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