MassBank Record: MSBNK-BAFG-CSL23111010259
ACCESSION: MSBNK-BAFG-CSL23111010259
RECORD_TITLE: Ethyl 2,4-diaminopyrimidine-5-carboxylate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-014j-9100000000-63be3ecfdbb9d888dbfa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
40.0308 6 38
42.046 5.4 34
52.0269 7.8 49
53.0125 7 44
55.0384 3 19
65.0205 3.5 22
67.0365 14.4 91
68.0244 157.2 999
69.0508 8.8 55
70.0359 77.2 490
92.0295 7.5 47
93.0122 3.1 19
94.0445 7.6 48
95.0289 144.3 917
109.054 1.9 12
120.023 15.1 95
137.0487 36.8 233
155.0577 1.6 10
//