MassBank Record: MSJ00042



 LTB4; LC-ESI-QQ; MS2; [M-H]-; Negative 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00042
RECORD_TITLE: LTB4; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (2016.10.28)
AUTHORS: , Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
COMMENT: Chemical was purchased from CAY20110 (Lot 0439924-0).
COMMENT: Diagnostic ions: 335.1, 317.2, 195.1, 129.0, 115.0, 111.5

CH$NAME: LTB4 CH$NAME: Leukotriene B4 CH$NAME: 5S,12R-dihydroxy-LTB4 CH$NAME: 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C20H32O4 CH$EXACT_MASS: 336.23006 CH$SMILES: CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 CH$LINK: CAS 71160-24-2 CH$LINK: CAYMAN 20110 CH$LINK: CHEBI 15647 CH$LINK: KEGG C02165 CH$LINK: LIPIDBANK XPR3101 CH$LINK: NIKKAJI J240.041C CH$LINK: PUBCHEM CID:5280492 CH$LINK: INCHIKEY VNYSSYRCGWBHLG-AMOLWHMGSA-N
AC$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 18 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm) AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min. AC$CHROMATOGRAPHY: RETENTION_TIME 8.99 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$FOCUSED_ION: PRECURSOR_M/Z 335.22278 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0619000000-dc49d3f4ab097db18f18 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 115 3679 11 122.9 10573 32 123.5 6219 19 129 15592 47 129.6 3369 10 133.1 1976 6 135.1 7617 23 142.1 1898 6 150.4 2306 7 151 15019 45 151.5 4901 15 152.8 6004 18 155.3 4113 12 161.1 2621 8 163.1 7139 22 167.8 4161 13 175.1 3222 10 176.8 5099 15 177.4 2857 9 179.2 3285 10 180.8 7035 21 181.4 4403 13 195.1 157751 477 203.3 14627 44 205 5499 17 245 5783 17 255.1 4723 14 256.8 1986 6 273.1 14127 43 273.7 2423 7 299 4819 15 317.2 65573 198 334.1 7122 22 335.1 330146 999 //

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