ACCESSION: MSBNK-BAFG-CSL2311109922
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: splash10-07cr-9400000000-02e5f032732d5e292f95
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  40.0329 2.2 39
  41.0346 0.6 10
  42.0436 0.6 10
  43.0409 1.8 32
  45.0581 0.6 10
  54.0413 2.4 43
  55.028 1.6 29
  55.0367 1 18
  55.0447 0.8 14
  56.0447 0.8 14
  56.0587 3.4 61
  57.0527 11.1 201
  58.0378 7.1 128
  65.0195 1.8 32
  66.0282 3.2 58
  67.0096 1.7 30
  67.0352 35.7 647
  68.0195 14.9 270
  69.0146 4 72
  69.052 0.7 12
  69.9971 0.7 12
  70.0577 1.2 21
  71.0327 0.6 10
  72.0493 7.4 134
  80.043 1 18
  81.0482 7 126
  82.0328 55.1 999
  83.0269 1.4 25
  83.0516 1.3 23
  84.0349 4.6 83
  84.0576 2.3 41
  85.0658 2 36
  89.0743 1.7 30
  92.0258 4 72
  95.0259 1.6 29
  97.0424 0.7 12
  98.0459 12.2 221
  99.023 1.4 25
  99.057 8.5 154
  101.0359 0.7 12
  111.0197 19.2 348
  111.0441 1.2 21
  112.0516 4.3 77
  113.0591 15.9 288
  114.0433 1.4 25
  124.0282 1 18
  124.0501 11.3 204
  125.0356 0.7 12
  139.05 1.8 32
  140.0453 2.5 45
  141.0527 24.8 449
  156.0761 26.7 484
//
