MassBank Record: MSBNK-BAFG-CSL2311095016
ACCESSION: MSBNK-BAFG-CSL2311095016
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-014i-7900000000-7955a7d4b367c62a55a0
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
40.0279 1.4 46
41.0359 1.9 62
43.0372 1.4 46
52.0251 1.7 56
53.0088 1.3 42
65.0176 1.5 49
65.0431 6.2 204
66.0225 1.2 39
66.0426 1.7 56
67.0199 0.8 26
67.0318 2.1 69
68.0181 30.3 999
68.0387 3 98
69.0037 1.4 46
69.0488 1 32
70.0325 2.3 75
74.0188 0.6 19
75.0247 1.7 56
76.031 0.8 26
77.026 0.6 19
77.0406 9.8 323
78.041 4.6 151
79.0213 1 32
79.0444 2.2 72
80.0285 0.9 29
80.0519 5 164
81.0362 2.6 85
82.0444 0.4 13
83.0493 2.8 92
88.0186 0.5 16
88.0282 0.5 16
89.0398 3.9 128
90.0349 4 131
91.0419 0.5 16
91.053 0.9 29
92.0251 4.4 145
92.0484 1.3 42
93.0084 0.6 19
93.0381 2.2 72
93.0588 0.8 26
94.0059 0.9 29
94.0397 1.2 39
95.0244 11 362
95.0449 0.5 16
99.0231 0.5 16
100.0193 0.6 19
101.0355 1.6 52
102.0346 3.1 102
103.0365 3 98
104.0341 1.1 36
104.0472 3 98
105.0443 5.1 168
106.0518 4.9 161
107.0123 1.6 52
107.0464 0.6 19
107.0586 3.2 105
108.0194 1.3 42
108.0351 0.5 16
108.0523 0.6 19
109.0282 1.3 42
109.0504 2.9 95
110.0574 5.1 168
111.0665 0.5 16
114.0332 4.3 141
115.0393 0.6 19
115.0474 0.4 13
116.0477 5 164
117.0234 0.5 16
117.0427 2.4 79
118.0335 1.6 52
118.052 0.5 16
118.0647 0.6 19
119.0599 1.8 59
120.0194 1.8 59
120.0538 2 65
121.0308 3 98
121.0619 0.8 26
122.0349 0.9 29
126.0336 1 32
127.0281 0.5 16
127.037 0.7 23
128.0487 2.3 75
129.0415 4.7 154
130.0427 3.5 115
131.031 0.6 19
131.0567 3.2 105
132.0457 1.2 39
132.0634 0.4 13
133.0449 1.6 52
134.043 0.5 16
134.0552 1.1 36
135.0605 0.7 23
136.0147 0.8 26
137.0212 1 32
137.0426 1.1 36
141.0464 3.1 102
142.0471 1.7 56
143.0356 0.4 13
143.0583 1.9 62
144.0521 3.1 102
145.0376 0.6 19
146.0236 1.1 36
147.0659 7.8 257
148.0703 0.6 19
149.0229 0.5 16
150.0504 0.4 13
151.0374 0.6 19
153.0441 1 32
154.0426 1.4 46
155.0565 1.2 39
156.0531 1 32
157.0403 1.2 39
158.0455 1.8 59
158.0674 0.8 26
159.0571 0.7 23
159.0684 1 32
160.0473 1.2 39
161.0804 1.5 49
162.0691 0.5 16
163.0572 1.1 36
168.0547 1.5 49
169.0426 0.6 19
170.0344 0.4 13
170.0695 0.7 23
171.0653 3.9 128
172.0536 0.7 23
172.0719 0.9 29
173.0622 0.5 16
173.0803 0.8 26
174.0589 0.5 16
175.0617 1.3 42
176.0705 0.7 23
183.0539 0.4 13
184.0498 1.1 36
184.0693 0.5 16
185.0789 1.1 36
186.0393 0.4 13
187.0609 1.4 46
189.0772 2.8 92
196.0515 0.7 23
200.069 2.9 95
201.0758 1.5 49
203.0469 0.4 13
213.0802 0.8 26
217.0722 1.3 42
245.0655 0.4 13
//