MassBank Record: MSBNK-BAFG-CSL2311095012
ACCESSION: MSBNK-BAFG-CSL2311095012
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9400000000-6b0faa4c5b23a49d31b6
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
40.0275 1.7 74
43.0375 3 131
52.0233 0.9 39
53.0112 2 87
55.0338 1.3 56
64.0352 0.9 39
65.0176 1.6 70
65.0292 0.7 30
65.0437 4 175
66.0187 1.7 74
67.0216 0.4 17
67.0341 2.2 96
68.0185 22.8 999
69.003 1 43
69.0495 1 43
70.0317 1 43
74.0179 1 43
75.0146 0.5 21
75.0257 2.1 92
76.0215 1 43
76.0319 0.6 26
76.0421 0.5 21
77.0409 9.6 420
78.0367 5 219
79.0244 1.3 56
79.0431 2.1 92
80.0262 0.5 21
80.0518 3 131
81.0368 1.3 56
82.0392 0.4 17
83.0503 1.4 61
87.0252 0.6 26
88.0207 1.5 65
88.0386 0.4 17
89.0402 4.6 201
90.0359 2.5 109
91.0421 0.8 35
92.0285 2.7 118
92.0478 0.9 39
93.0107 0.4 17
93.0442 1.8 78
94.0056 0.7 30
94.0513 1.3 56
95.0252 2.4 105
95.0503 0.6 26
100.018 0.8 35
101.0395 1.3 56
102.0354 2.8 122
103.0299 1.5 65
103.0419 0.5 21
104.0354 0.7 30
104.0487 2.1 92
105.0428 6.3 276
106.0539 1.2 52
107.0163 0.6 26
108.02 1.2 52
109.0266 0.4 17
109.0511 1.2 52
110.059 1.7 74
114.0341 3 131
115.0391 0.8 35
116.0488 2 87
117.0488 1.3 56
118.0384 0.8 35
119.0216 0.5 21
119.0585 0.6 26
120.0176 0.7 30
120.0547 3.1 135
121.0292 0.9 39
128.044 0.8 35
129.0418 2.3 100
130.0403 2.4 105
131.0602 0.9 39
132.05 0.6 26
133.0416 0.4 17
135.0612 0.8 35
140.0467 0.6 26
142.0484 0.6 26
144.0553 0.9 39
145.0582 1.3 56
147.064 2.6 113
154.0405 1 43
158.0499 0.5 21
159.0645 0.5 21
171.0665 0.9 39
173.0526 0.5 21
189.0792 0.5 21
//