MassBank Record: EA030306

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Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

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

ACCESSION: EA030306
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-1900000000-c8fcf16986c494898203
PK$ANNOTATION: 56.0494 C3H6N+ 1 56.0495 -1.35
  67.029 C3H3N2+ 1 67.0291 -1.26
  69.0447 C3H5N2+ 1 69.0447 -0.21
  81.0446 C4H5N2+ 1 81.0447 -1.17
  82.0525 C4H6N2+ 1 82.0525 0
  83.0603 C4H7N2+ 1 83.0604 -0.42
  97.0396 C4H5N2O+ 1 97.0396 -0.61
  109.0397 C5H5N2O+ 1 109.0396 0.56
  110.0712 C5H8N3+ 1 110.0713 -0.31
  111.0551 C5H7N2O+ 1 111.0553 -1.61
  123.0426 C5H5N3O+ 1 123.0427 -1.16
  138.0661 C6H8N3O+ 1 138.0662 -0.42
  195.0871 C8H11N4O2+ 1 195.0877 -2.88
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0494 18013.69921875 21.0
  67.029 2820.300048828125 3.0
  69.0447 75485.3984375 90.0
  81.0446 5937.2998046875 7.0
  82.0525 4535.89990234375 5.0
  83.0603 91433.296875 109.0
  97.0396 4495.89990234375 5.0
  109.0397 39007.3984375 46.0
  110.0712 195017.0 232.0
  111.0551 13642.7001953125 16.0
  123.0426 58724.30078125 70.0
  138.0661 836833.0 999.0
  195.0871 94786.5 113.0
//