MassBank Record: SM866601

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Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

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

ACCESSION: SM866601
RECORD_TITLE: Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8666

CH$NAME: Caffeine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N4O2
CH$EXACT_MASS: 194.08038
CH$SMILES: CN1c2ncn(C)c2C(=O)N(C)C1=O
CH$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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG D00528
CH$LINK: PUBCHEM CID:2519

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.809 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 195.0874
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0900000000-f236794b68cee8f6798c
PK$ANNOTATION: 56.0496 C3H6N+ 1 56.0495 2.57
  69.0448 C3H5N2+ 1 69.0447 0.59
  83.0603 C4H7N2+ 1 83.0604 -0.52
  109.0397 C5H5N2O+ 1 109.0396 0.12
  110.0712 C5H8N3+ 1 110.0713 -0.55
  111.0553 C5H7N2O+ 1 111.0553 0.2
  123.0426 C5H5N3O+ 1 123.0427 -1.24
  138.0661 C6H8N3O+ 1 138.0662 -0.9
  151.0977 C7H11N4+ 1 151.0978 -0.54
  156.0766 C6H10N3O2+ 1 156.0768 -1.09
  180.064 C7H8N4O2+ 1 180.0642 -0.89
  195.0876 C8H11N4O2+ 1 195.0877 -0.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0496 57497.19921875 1.0
  69.0448 485496.0 13.0
  83.0603 316303.0 8.0
  109.0397 115988.0 3.0
  110.0712 1912950.0 51.0
  111.0553 106565.0 2.0
  123.0426 111493.0 3.0
  138.0661 1.47126E7 396.0
  151.0977 44199.5 1.0
  156.0766 39020.3984375 1.0
  180.064 47539.8984375 1.0
  195.0876 3.7107E7 999.0
//