MassBank Record: EA030312

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Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: EA030312
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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-trimethylpurine-2,6-dione
CH$NAME: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
CH$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$LINK: CHEMSPIDER 2424
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: HMDB HMDB01847
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481
CH$LINK: PUBCHEM CID:2519

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-1900000000-f858247f1e9a9dc03988
PK$ANNOTATION: 56.0495 C3H6N+ 1 56.0495 0.08
  69.0447 C3H5N2+ 1 69.0447 -0.07
  81.0447 C4H5N2+ 1 81.0447 -0.06
  83.0604 C4H7N2+ 1 83.0604 0.06
  97.0396 C4H5N2O+ 1 97.0396 -0.3
  109.0396 C5H5N2O+ 1 109.0396 -0.45
  110.0713 C5H8N3+ 1 110.0713 -0.22
  111.0553 C5H7N2O+ 1 111.0553 -0.17
  123.0426 C5H5N3O+ 1 123.0427 -0.51
  138.0662 C6H8N3O+ 1 138.0662 0.16
  195.0878 C8H11N4O2+ 1 195.0877 0.66
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0495 12227.0 22.0
  69.0447 49888.6015625 92.0
  81.0447 4956.89990234375 9.0
  83.0604 52865.0 98.0
  97.0396 3145.10009765625 5.0
  109.0396 18895.599609375 35.0
  110.0713 115646.0 214.0
  111.0553 11738.7998046875 21.0
  123.0426 37109.3984375 68.0
  138.0662 538395.0 999.0
  195.0878 56881.30078125 105.0
//