ACCESSION: MSBNK-BAFG-CSL2311094663
RECORD_TITLE: Caffeine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Food_additive; Natural_product; Personal_care_product
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.0804
CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12
CH$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: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.509 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 195.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01w0-4900000000-7b6dd26fb32b186af90b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.044 16.3 433
  54.0401 0.6 15
  56.0559 3.3 87
  67.0336 0.6 15
  68.0411 1.4 37
  69.0487 7.1 188
  81.0466 1.9 50
  81.0588 0.8 21
  82.0561 1.3 34
  83.0627 14.1 374
  95.0493 0.4 10
  95.0638 0.4 10
  97.0432 1.1 29
  108.0529 1.6 42
  109.0392 5.9 156
  110.0718 22.6 600
  111.0541 1.1 29
  123.0427 20.5 544
  135.0674 1 26
  136.0501 0.9 23
  138.0657 37.6 999
  180.0601 0.4 10
  195.0873 2.5 66
//