ACCESSION: MSBNK-BAFG-CSL2311095317
RECORD_TITLE: 1,7-Dimethylxanthine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014l-9100000000-160690a10aa4adc7510d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.0428 21.2 999
  53.0173 0.4 18
  53.0235 0.4 18
  54.0253 0.6 28
  54.0377 1 47
  55.0346 8 376
  56.0204 0.5 23
  67.0328 11.2 527
  67.0466 0.9 42
  67.056 0.8 37
  69.0483 19.3 909
  70.0306 0.8 37
  79.0286 0.5 23
  83.0252 0.4 18
  94.0407 0.5 23
  96.0563 3.8 179
  97.039 0.5 23
  109.0266 1.6 75
  124.0505 9 424
  153.0525 0.5 23
  154.0671 0.7 32
  181.0747 0.7 32
//