MassBank Record: MSBNK-BAFG-CSL23111010270
ACCESSION: MSBNK-BAFG-CSL23111010270
RECORD_TITLE: Ethyl 2,4-diaminopyrimidine-5-carboxylate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-014i-9000000000-6cb446bec2153bd04fe8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
38.0156 1.4 17
40.0316 14.2 179
42.0469 6.6 83
43.0421 12.4 156
52.0286 7.8 98
53.0118 6.6 83
55.0375 3.4 42
65.0212 6 75
67.0368 7 88
68.0286 79 999
69.0148 1.1 13
69.0524 1.1 13
70.0357 8.1 102
92.0288 1.2 15
93.0136 0.9 11
95.0298 1.5 18
//