MassBank Record: KW107901



 caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW107901
RECORD_TITLE: caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1079

CH$NAME: caffeine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.0804 CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: CHEBI 27732 CH$LINK: KEGG D00528 CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2424
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS AC$MASS_SPECTROMETRY: RESOLUTION nominal AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.873 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.0874 MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-000i-0900000000-bf4cfe9015987a324ce6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0243 C3H3N2O+ 1 83.024 4.2 138.0067 C5H2N2O3+ 1 138.006 4.89 163.0724 C6H7N6+ 1 163.0727 -1.83 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 83.0243 737.1 1 138.0067 399067.1 999 163.0724 1665.4 4 //