MassBank Record: UA005003



 Caffeine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA005003
RECORD_TITLE: Caffeine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 50

CH$NAME: Caffeine CH$NAME: 1,3,7-trimethylpurine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.0804 CH$SMILES: Cn1cnc2c1c(=O)n(c(=O)n2C)C 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$LINK: KEGG D00528 CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2424
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 195.0877 MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-000i-0900000000-ac06ecf59a06be305ff0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0446 C3H5N2+ 1 69.0447 -2.09 83.0603 C4H7N2+ 1 83.0604 -0.42 93.0447 C5H5N2+ 1 93.0447 -0.37 108.0556 C5H6N3+ 1 108.0556 -0.59 110.0712 C5H8N3+ 1 110.0713 -1.03 111.0552 C5H7N2O+ 1 111.0553 -1.07 120.0555 C6H6N3+ 1 120.0556 -0.61 122.0712 C6H8N3+ 1 122.0713 -1.01 124.0868 C6H10N3+ 1 124.0869 -0.84 134.0713 C7H8N3+ 1 134.0713 -0.1 135.0665 C6H7N4+ 1 135.0665 0.05 136.0744 C6H8N4+ 1 136.0743 0.24 138.0661 C6H8N3O+ 1 138.0662 -0.86 151.0978 C7H11N4+ 1 151.0978 -0.08 163.0615 C7H7N4O+ 1 163.0614 0.26 180.0642 C7H8N4O2+ 1 180.0642 -0.15 181.072 C7H9N4O2+ 1 181.072 -0.18 195.0876 C8H11N4O2+ 1 195.0877 -0.37 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 69.0446 27687.7 5 83.0603 14192.7 3 93.0447 9620.4 2 108.0556 12172.5 2 110.0712 608078.2 129 111.0552 7776.3 1 120.0555 13246 2 122.0712 126364.1 26 124.0868 67334 14 134.0713 20272.5 4 135.0665 21335.3 4 136.0744 8570 1 138.0661 4684103 999 151.0978 1089946.7 232 163.0615 269228.6 57 180.0642 85332.1 18 181.072 61751.1 13 195.0876 1728805.8 368 //