MassBank Record: MSJ00051



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

ACCESSION: MSJ00051
RECORD_TITLE: EPA; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (2016.11.23)
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 CAY 90110 (Lot. 0443819-6)
COMMENT: Diagnostic ions: 301.2, 257.1, 202.9

CH$NAME: EPA CH$NAME: Eicosapentaenoic acid CH$NAME: 5Z,8Z,11Z,14Z,17Z-Eicosapentaenoic acid CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.22458 CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- CH$LINK: CAS 10417-94-4 CH$LINK: CHEBI 28364 CH$LINK: KEGG C06428 CH$LINK: LIPIDBANK DFA0220 CH$LINK: LIPIDMAPS LMFA01030759 CH$LINK: PUBCHEM CID:446284 CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N CH$LINK: CHEMSPIDER 393682 CH$LINK: COMPTOX DTXSID9041023
AC$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 15 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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0029000000-02c67e3601df249d2476 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 151.2 2191 5 202.9 15654 32 203.6 4285 9 223 3467 7 257.1 108688 225 283.1 2417 5 300.1 3549 7 301.2 482001 999 //

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