ACCESSION: EA030313
RECORD_TITLE: Caffeine; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 2424
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.53
  67.0291 1 C3H3N2+ 67.0291 0.83
  68.0368 1 C3H4N2+ 68.0369 -1.02
  69.0447 1 C3H5N2+ 69.0447 -0.5
  81.0447 1 C4H5N2+ 81.0447 -0.3
  82.0525 1 C4H6N2+ 82.0525 -0.6
  83.0603 1 C4H7N2+ 83.0604 -0.54
  109.0396 1 C5H5N2O+ 109.0396 -0.73
  110.0712 1 C5H8N3+ 110.0713 -0.49
  111.0552 1 C5H7N2O+ 111.0553 -0.62
  123.0426 1 C5H5N3O+ 123.0427 -0.84
  136.0506 1 C6H6N3O+ 136.0505 0.45
  138.0661 1 C6H8N3O+ 138.0662 -0.35
  195.087 1 C8H11N4O2+ 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
