ACCESSION: MSBNK-BAFG-CSL2311109921
RECORD_TITLE: 4-Amino-2,6-dimethoxypyrimidine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-9000000000-8c5b40f55a23bf31632e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.0221 0.4 21
  40.0339 4.1 217
  41.0402 1.5 79
  42.0465 1 53
  43.0403 3.5 185
  44.0234 1.8 95
  52.0276 0.6 31
  54.0452 1.9 100
  55.0251 1.1 58
  55.0348 1.7 90
  56.0461 0.5 26
  57.0531 4.4 233
  58.0348 1.9 100
  58.0437 1 53
  65.0202 2.8 148
  66.0281 6.5 345
  67.0087 0.6 31
  67.0358 14.2 754
  68.0197 18.8 999
  69.0139 5.6 297
  69.9998 1.1 58
  71.0335 0.6 31
  72.0499 1.3 69
  81.047 0.8 42
  82.0335 17.9 951
  83.0524 1.4 74
  84.0378 0.4 21
  84.0582 0.9 47
  92.0283 0.9 47
  95.0249 0.6 31
  98.0355 0.9 47
  111.0204 1.3 69
//
