ACCESSION: MSBNK-BAFG-CSL23111010260
RECORD_TITLE: Ethyl 2,4-diaminopyrimidine-5-carboxylate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0006-9000000000-20fba4575774157d0422
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  38.0182 2 137
  39.0237 1 68
  40.0328 10 688
  41.0251 2 137
  41.0368 5.3 365
  42.0452 2.1 144
  43.0417 12.2 840
  44.0258 0.4 27
  51.0222 1.3 89
  52.0277 8.1 558
  53.011 4.8 330
  55.0377 0.6 41
  65.0212 0.9 62
  66.0302 0.9 62
  67.0365 1 68
  68.031 14.5 999
//