MassBank Record: MSBNK-BAFG-CSL2311095026
ACCESSION: MSBNK-BAFG-CSL2311095026
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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: splash10-00ks-2690000000-de2831eb914060dbfd5a
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
68.0174 23.1 282
70.0318 5.1 62
77.0411 2.7 33
79.0565 0.8 9
80.0523 1.1 13
81.0348 1.8 22
83.0516 1.9 23
94.0401 1.8 22
95.0251 80 979
105.0343 1.2 14
105.0446 0.9 11
106.041 2.7 33
107.0587 5.6 68
109.0274 1.3 15
109.049 0.9 11
109.0592 0.9 11
110.0586 19 232
111.0654 5.9 72
118.0299 0.8 9
119.0603 0.9 11
120.0206 3.1 37
121.0292 2.2 26
122.0368 1 12
123.0448 1.6 19
124.0535 1.3 15
128.0484 1.1 13
131.0601 1.8 22
133.0277 2.7 33
134.0362 1.3 15
135.0509 3.9 47
137.0453 81.6 999
139.0737 1 12
143.058 1.5 18
145.075 1.7 20
146.0227 5.3 64
146.0585 1.1 13
147.0639 2.3 28
148.0742 4.2 51
149.0215 2.7 33
149.0737 1.6 19
151.0391 3.9 47
152.0458 2.3 28
154.0584 0.8 9
155.0609 1.3 15
156.0448 1.7 20
157.0778 1.3 15
158.0442 1.2 14
159.0562 2.4 29
160.0424 1.1 13
160.0726 1.9 23
161.0248 2 24
161.0798 2.8 34
163.0511 32.1 392
165.0181 6 73
167.0692 1.3 15
168.0529 1.3 15
170.0719 2.2 26
171.056 4.7 57
172.0609 3.7 45
173.0764 8.4 102
174.0613 1.3 15
175.0611 2.1 25
176.0676 9.5 116
177.0762 6 73
179.0328 4.1 50
183.0587 2 24
184.0403 1.1 13
184.0543 1.8 22
185.0425 0.9 11
185.0822 12 146
186.0586 1 12
187.0674 1.4 17
187.0978 8 97
188.0443 9.9 121
188.1029 1.4 17
189.0775 5.4 66
190.0848 1 12
191.0913 0.9 11
195.0645 2.7 33
196.051 1.3 15
198.0659 2.8 34
198.0895 1.3 15
199.0671 3.4 41
199.0974 5.4 66
200.069 10.8 132
201.0762 54.6 668
202.0485 2.8 34
203.0513 2.5 30
204.034 1 12
204.0628 3.5 42
205.0698 5.5 67
212.0447 1.9 23
213.0763 12.8 156
214.0163 1.5 18
214.0838 6.3 77
215.0551 1.3 15
215.0923 58.6 717
216.0298 2.7 33
216.0999 4.8 58
217.0703 10.2 124
218.0814 2.2 26
219.0776 1.6 19
219.0934 1.6 19
225.0771 3.4 41
226.0616 1.5 18
227.0573 1.5 18
227.092 2.3 28
228.0657 2.3 28
229.0707 23.2 284
230.078 1.4 17
231.0406 3.6 44
231.0849 1.4 17
232.0574 1.7 20
233.0528 3.2 39
241.0736 1.5 18
242.0509 0.9 11
242.0772 3.6 44
243.0876 24.8 303
244.0635 1.2 14
244.0951 13.2 161
245.0652 9.9 121
246.0747 28.1 344
247.0821 11.1 135
253.07 2.4 29
254.0816 2.8 34
257.0673 5.7 69
258.0458 1.2 14
259.0836 17.8 217
260.0908 1.8 22
261.0971 6.4 78
269.0679 3.5 42
271.083 30.2 369
272.0625 1.1 13
273.0585 7.4 90
275.0771 34.6 423
287.0766 0.9 11
289.0929 30.2 369
//