MassBank Record: UA005003

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Caffeine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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$LINK: CHEMSPIDER 2424
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG D00528
CH$LINK: PUBCHEM CID:2519

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-000i-0900000000-ac06ecf59a06be305ff0
PK$ANNOTATION: 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 27687.69921875 5.0
  83.0603 14192.7001953125 3.0
  93.0447 9620.400390625 2.0
  108.0556 12172.5 2.0
  110.0712 608078.0 129.0
  111.0552 7776.2998046875 1.0
  120.0555 13246.0 2.0
  122.0712 126364.0 26.0
  124.0868 67334.0 14.0
  134.0713 20272.5 4.0
  135.0665 21335.30078125 4.0
  136.0744 8570.0 1.0
  138.0661 4684100.0 999.0
  151.0978 1089950.0 232.0
  163.0615 269229.0 57.0
  180.0642 85332.1015625 18.0
  181.072 61751.1015625 13.0
  195.0876 1728810.0 368.0
//