ACCESSION: MSBNK-BAFG-CSL23111010268
RECORD_TITLE: Ethyl 2,4-diaminopyrimidine-5-carboxylate; LC-ESI-QTOF; MS2; 100 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$NAME: Ethyl 2,4-diaminopyrimidine-5-carboxylate
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₁₀N₄O₂
CH$EXACT_MASS: 182.0804
CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N
CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11)
CH$LINK: CAS 15400-54-1
CH$LINK: INCHIKEY MANFWSKJPOXKJZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.607 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 183.0877
MS$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$SPLASH: splash10-00kf-9000000000-22599e6420cec6b17cbf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  38.0174 2.5 60
  40.0331 14.4 346
  41.0337 9.1 219
  42.0458 4.8 115
  43.042 14.2 341
  44.0268 0.4 9
  51.0199 0.6 14
  52.028 9.4 226
  53.0124 6.9 166
  55.0396 1.5 36
  65.0198 2.9 69
  66.0271 1.2 28
  67.0356 3.5 84
  68.03 41.5 999
  69.0039 0.5 12
  69.0156 0.9 21
  70.0347 1.6 38
//