ACCESSION: MSBNK-BAFG-CSL2311095327
RECORD_TITLE: 1,7-Dimethylxanthine; 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$NAME: 1,7-Dimethylxanthine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.0647
CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
CH$LINK: CAS 611-59-6
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-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 5.064 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
MS$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$SPLASH: splash10-00xr-9500000000-27825873e1e9743bb6f7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0426 21.3 361
  54.0396 0.9 15
  55.0346 15.4 261
  67.032 14.3 242
  69.0481 25.7 436
  70.0315 1.1 18
  81.0472 0.6 10
  83.0272 0.8 13
  96.056 16.7 283
  97.0401 1.6 27
  109.0272 1.1 18
  124.0501 58.8 999
  154.0631 1.1 18
  181.0757 3.1 52
//