ACCESSION: MSBNK-CASMI_2016-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$LINK: KEGG D00528
CH$LINK: PUBCHEM CID:2519
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2424
CH$LINK: COMPTOX DTXSID0020232

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0900000000-f236794b68cee8f6798c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  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 57497.2 1
  69.0448 485496.1 13
  83.0603 316303.2 8
  109.0397 115988.1 3
  110.0712 1912954.4 51
  111.0553 106564.9 2
  123.0426 111493.1 3
  138.0661 14712591 396
  151.0977 44199.5 1
  156.0766 39020.4 1
  180.064 47539.9 1
  195.0876 37106960 999
//