MassBank Record: MSBNK-BAFG-CSL2311095014
ACCESSION: MSBNK-BAFG-CSL2311095014
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C14H16N4O4
CH$EXACT_MASS: 304.1172
CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N
CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18)
CH$LINK: CAS
30806-86-1
CH$LINK: INCHIKEY
GAAPPIKAFNZRLA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.86 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1244
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: splash10-016r-9100000000-e21bfb831d8430199e50
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
40.0279 3.4 188
41.0362 1.5 83
43.0392 5.2 288
52.0326 5.8 321
53.01 3.8 210
53.0432 2.7 149
55.0337 0.5 27
65.0181 1.5 83
65.0437 3.6 199
66.0168 2 111
66.0347 0.5 27
66.0463 0.6 33
67.0331 1.7 94
68.0195 18 999
69.0003 1.1 61
69.0125 0.6 33
69.0487 0.5 27
70.0324 0.7 38
74.0181 1.9 105
75.0126 0.6 33
75.0254 3.4 188
76.0201 6.3 349
77.0157 0.4 22
77.0276 1.2 66
77.0404 6.2 344
78.0352 5.6 310
79.0195 0.6 33
79.0435 1.9 105
80.0287 0.6 33
80.0493 1.4 77
81.0375 1 55
82.0427 0.6 33
88.023 1.8 99
89.0394 3.2 177
90.0351 1.1 61
90.0426 0.6 33
91.0362 0.7 38
92.0264 1.1 61
93.0111 0.5 27
93.0467 1.5 83
94.0045 0.7 38
94.0403 0.5 27
95.0229 0.8 44
99.0156 0.6 33
100.0181 0.6 33
101.0381 0.4 22
102.034 1.7 94
103.0301 1.5 83
103.0452 0.6 33
104.0504 0.8 44
105.0441 3.6 199
107.0114 0.6 33
109.0501 0.6 33
110.0617 0.4 22
114.0337 2.1 116
115.0409 0.4 22
118.0408 0.8 44
120.016 0.4 22
120.0555 1.7 94
129.0458 1.1 61
130.0397 0.8 44
142.0503 0.4 22
147.0629 0.5 27
154.0364 0.4 22
//