ACCESSION: MSBNK-BAFG-CSL2311109920
RECORD_TITLE: 4-Amino-2,6-dimethoxypyrimidine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: 4-Amino-2,6-dimethoxypyrimidine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C6H9N3O2
CH$EXACT_MASS: 155.0695
CH$SMILES: COC1=NC(=NC(=C1)N)OC
CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)
CH$LINK: CAS 3289-50-7
CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 4.656 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768
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: splash10-014i-9000000000-1637270fc314b76a409f
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  38.0164 0.5 43
  39.0219 0.8 68
  40.033 4.1 353
  41.0394 1.5 129
  43.041 3.6 310
  44.021 0.8 68
  44.0286 0.5 43
  52.0289 0.6 51
  54.0428 0.8 68
  55.0325 0.6 51
  57.0519 1.2 103
  58.038 0.9 77
  65.0188 1.5 129
  66.028 6.7 577
  67.0113 2.8 241
  67.0348 3.3 284
  68.0194 11.6 999
  69.0139 3.3 284
  69.9981 1 86
  82.0325 1.9 163
  83.0551 0.4 34
//
