ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID0020232

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$MASS_SPECTROMETRY: IONIZATION APCI
AC$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
//