MassBank Record: EA030307



 Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA030307
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 303

CH$NAME: Caffeine CH$NAME: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione 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$SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C CH$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$LINK: HMDB HMDB01847 CH$LINK: KEGG C07481 CH$LINK: PUBCHEM CID:2519 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2424 CH$LINK: COMPTOX DTXSID0020232
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 195.088 MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-3900000000-9569e0552abb7ebd145a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0493 C3H6N+ 1 56.0495 -2.24 68.0368 C3H4N2+ 1 68.0369 -1.02 69.0446 C3H5N2+ 1 69.0447 -1.23 81.0446 C4H5N2+ 1 81.0447 -1.54 82.0526 C4H6N2+ 1 82.0525 1.22 83.0603 C4H7N2+ 1 83.0604 -0.78 97.0395 C4H5N2O+ 1 97.0396 -1.43 109.0396 C5H5N2O+ 1 109.0396 -0.63 110.0712 C5H8N3+ 1 110.0713 -0.94 111.0552 C5H7N2O+ 1 111.0553 -0.71 123.0426 C5H5N3O+ 1 123.0427 -1.33 136.05 C6H6N3O+ 1 136.0505 -3.88 138.066 C6H8N3O+ 1 138.0662 -1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 56.0493 19433.2 62 68.0368 2844.3 9 69.0446 77035.4 246 81.0446 9081.9 29 82.0526 8329.8 26 83.0603 102562.3 328 97.0395 4719.3 15 109.0396 36997.6 118 110.0712 141440.4 452 111.0552 10317 33 123.0426 115142.7 368 136.05 4577.5 14 138.066 312075.3 999 //

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