ACCESSION: MSBNK-BAFG-CSL2311109923
RECORD_TITLE: 4-Amino-2,6-dimethoxypyrimidine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0159-9000000000-64739625a9f5b011ac61
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  40.0332 3.4 72
  41.0364 1.2 25
  41.0432 0.6 12
  43.0411 3.1 65
  44.0206 0.9 19
  44.0261 0.5 10
  45.0556 0.8 16
  54.0427 3.8 80
  55.0313 5.1 108
  56.0455 1.1 23
  56.0575 1.6 33
  57.0538 9.2 195
  58.0372 6.5 137
  65.0196 2.7 57
  66.028 6.3 133
  67.0108 0.5 10
  67.0357 28.2 598
  68.0196 25.4 538
  68.043 0.6 12
  69.0154 6.7 142
  69.0492 0.8 16
  69.9978 0.8 16
  72.0503 3.6 76
  81.0502 2.2 46
  82.0333 47.1 999
  83.0293 0.8 16
  83.0509 1.9 40
  84.036 1.7 36
  84.0593 2.8 59
  92.0265 3.3 69
  95.0268 1.7 36
  98.0375 5.6 118
  99.0214 1.5 31
  99.0575 1.3 27
  101.0359 0.6 12
  111.0201 9 190
  111.0435 0.8 16
  112.0532 1.6 33
  113.0607 3.2 67
  140.0492 0.6 12
//