ACCESSION: MSBNK-BAFG-CSL2311109924
RECORD_TITLE: 4-Amino-2,6-dimethoxypyrimidine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-02ai-9200000000-b04b8162584abb24db1b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  40.031 2 24
  43.0436 3.5 42
  54.0431 3.3 40
  55.0346 4 49
  56.0461 1.2 14
  56.057 3 36
  57.053 14.2 174
  58.0369 8.2 100
  65.0201 0.9 11
  66.0272 2.8 34
  67.0116 2 24
  67.0357 44.3 543
  68.0193 20.6 252
  69.0138 4.4 53
  70.0589 1.2 14
  72.0497 9.8 120
  80.0407 0.9 11
  81.0262 0.8 9
  81.0491 6.7 82
  82.0328 81.5 999
  83.0294 1.3 15
  83.0541 2.1 25
  84.0358 5.5 67
  84.0595 4 49
  85.0676 1.9 23
  89.0741 0.9 11
  92.0279 4.6 56
  95.027 1.5 18
  97.0423 1 12
  98.0409 16.8 205
  99.0219 2 24
  99.0566 5.9 72
  101.036 1.1 13
  111.02 26 318
  111.0428 2.2 26
  112.0503 5.4 66
  113.0593 16.3 199
  114.0442 1.6 19
  124.0298 1.1 13
  124.0517 5.1 62
  140.0468 3.9 47
  141.0535 10.6 129
  156.0756 3.7 45
//
