MassBank Record: KW107903

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caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+

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

ACCESSION: KW107903
RECORD_TITLE: caffeine; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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: 194.08039999999999736246536485850811004638671875
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$LINK: CHEMSPIDER 2424
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG D00528
CH$LINK: PUBCHEM CID:2519

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-000b-0900000000-11c1f7348dcaae1ce581
PK$ANNOTATION: 110.0712 C5H8N3+ 1 110.0713 -0.62
  138.0662 C6H8N3O+ 1 138.0662 0.25
  151.0979 C7H11N4+ 1 151.0978 0.82
  163.0612 C7H7N4O+ 1 163.0614 -1.25
  195.0876 C8H11N4O2+ 1 195.0877 -0.5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  110.0712 17507.8 8
  138.0662 1656893 819
  151.0979 12303.7 6
  163.0612 9338.6 4
  195.0876 2020798.5 999
//