ACCESSION: MSBNK-Eawag-EA030307
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-3900000000-9569e0552abb7ebd145a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.24
  68.0368 C3H4N2+ 1 68.0369 -1.02
  69.0446 C3H5N2+ 1 69.0447 -1.23
  81.0446 C4H5N2+ 1 81.0447 -1.54
  82.0526 C4H6N2+ 1 82.0525 1.22
  83.0603 C4H7N2+ 1 83.0604 -0.78
  97.0395 C4H5N2O+ 1 97.0396 -1.43
  109.0396 C5H5N2O+ 1 109.0396 -0.63
  110.0712 C5H8N3+ 1 110.0713 -0.94
  111.0552 C5H7N2O+ 1 111.0553 -0.71
  123.0426 C5H5N3O+ 1 123.0427 -1.33
  136.05 C6H6N3O+ 1 136.0505 -3.88
  138.066 C6H8N3O+ 1 138.0662 -1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0493 19433.2 62
  68.0368 2844.3 9
  69.0446 77035.4 246
  81.0446 9081.9 29
  82.0526 8329.8 26
  83.0603 102562.3 328
  97.0395 4719.3 15
  109.0396 36997.6 118
  110.0712 141440.4 452
  111.0552 10317 33
  123.0426 115142.7 368
  136.05 4577.5 14
  138.066 312075.3 999
//