ACCESSION: MSBNK-Eawag-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-trimethyl-3,7-dihydro-1H-purine-2,6-dione
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$SMILES: c12c(n(c(=O)n(c1=O)C)C)ncn2C
CH$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$LINK: HMDB HMDB01847
CH$LINK: KEGG C07481
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: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-1900000000-c8fcf16986c494898203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 18013.7 21
  67.029 2820.3 3
  69.0447 75485.4 90
  81.0446 5937.3 7
  82.0525 4535.9 5
  83.0603 91433.3 109
  97.0396 4495.9 5
  109.0397 39007.4 46
  110.0712 195017.1 232
  111.0551 13642.7 16
  123.0426 58724.3 70
  138.0661 836832.8 999
  195.0871 94786.5 113
//