ACCESSION: MSBNK-Eawag-EA030313
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-000i-3900000000-73043667076aaf483c6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.53
  67.0291 C3H3N2+ 1 67.0291 0.83
  68.0368 C3H4N2+ 1 68.0369 -1.02
  69.0447 C3H5N2+ 1 69.0447 -0.5
  81.0447 C4H5N2+ 1 81.0447 -0.3
  82.0525 C4H6N2+ 1 82.0525 -0.6
  83.0603 C4H7N2+ 1 83.0604 -0.54
  109.0396 C5H5N2O+ 1 109.0396 -0.73
  110.0712 C5H8N3+ 1 110.0713 -0.49
  111.0552 C5H7N2O+ 1 111.0553 -0.62
  123.0426 C5H5N3O+ 1 123.0427 -0.84
  136.0506 C6H6N3O+ 1 136.0505 0.45
  138.0661 C6H8N3O+ 1 138.0662 -0.35
  195.087 C8H11N4O2+ 1 195.0877 -3.55
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 11670.5 65
  67.0291 1655 9
  68.0368 2419.2 13
  69.0447 41200.6 229
  81.0447 3546.8 19
  82.0525 5327.6 29
  83.0603 53490 298
  109.0396 22020.9 122
  110.0712 69653.2 388
  111.0552 5940.8 33
  123.0426 63017.5 351
  136.0506 1972.8 11
  138.0661 179128.6 999
  195.087 3979.6 22
//