MassBank Record: MSBNK-BAFG-CSL2311095017
ACCESSION: MSBNK-BAFG-CSL2311095017
RECORD_TITLE: 5-(3,4,5-Trimethoxybenzoyl)-2,4-pyrimidinediamine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0i0a-3950000000-67c7e03ae024b7f6bbce
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
43.0401 1 13
52.0257 0.7 9
65.02 0.8 11
65.0449 1.6 22
67.0269 2.2 30
68.018 36.6 503
68.047 0.8 11
69.0003 0.8 11
69.0478 1 13
70.0327 5.6 77
77.0411 5.7 78
78.05 1.4 19
79.0561 0.8 11
80.0531 2.2 30
81.0358 3.9 53
83.0503 2.4 33
90.0344 1.8 24
92.0277 1.9 26
93.0344 1.5 20
94.0423 1.8 24
95.0252 72.6 999
96.0606 1.2 16
102.0454 0.9 12
104.0486 2.1 28
105.0371 5.9 81
106.0393 2.2 30
106.0509 1.7 23
107.0119 0.9 12
107.0596 12 165
108.0214 0.8 11
109.0283 1.7 23
109.0499 3.7 50
110.0587 16.7 229
111.0647 3.7 50
114.0323 1 13
116.0486 2.1 28
117.0565 1.4 19
118.0275 1.7 23
118.0637 1.3 17
119.0599 1 13
120.0188 4.7 64
120.0467 0.8 11
121.0303 2.9 39
122.0325 1.3 17
123.0428 1 13
124.0499 0.8 11
128.0503 2.3 31
129.0428 1 13
130.0406 1.4 19
130.0624 0.8 11
131.0594 5.6 77
132.0482 4.1 56
133.028 3.1 42
134.0488 1.7 23
135.057 4.5 61
136.0173 1.9 26
137.0455 40.1 551
141.0421 1.1 15
142.0523 0.8 11
143.0303 0.9 12
143.0599 3.3 45
144.0499 2.2 30
144.067 1.2 16
145.0394 0.9 12
145.0737 2.1 28
146.0236 5.1 70
146.0623 3.3 45
147.0654 6.5 89
148.0403 1.7 23
148.0728 6.4 88
149.0214 3.8 52
149.0802 1.4 19
150.0557 0.8 11
151.0393 4.5 61
152.0475 2.5 34
153.0475 1.2 16
155.0607 2.5 34
156.0477 4 55
156.0689 0.8 11
157.0425 1.9 26
157.0727 1.1 15
158.0483 2.7 37
159.0536 4 55
160.0444 3.4 46
160.0727 1.9 26
161.024 1.5 20
161.0817 3 41
163.0513 25.2 346
165.0175 2.8 38
168.0557 2.7 37
169.0389 0.7 9
169.0617 0.8 11
170.0306 0.8 11
170.0709 1.9 26
171.0561 9.9 136
172.0428 1 13
172.0675 5.7 78
173.0511 1.1 15
173.0769 9.2 126
174.0595 2.3 31
174.0814 0.9 12
175.0452 0.8 11
175.0609 5 68
176.0696 12.2 167
177.0748 4.9 67
179.0354 1.8 24
183.0554 3 41
184.0505 6.2 85
185.0824 9.9 136
186.0542 1.4 19
187.0604 7.7 105
187.0973 7.9 108
188.0443 5.8 79
188.0633 0.9 12
189.0172 0.9 12
189.0756 9 123
190.0841 1.3 17
191.0931 1.4 19
195.0635 0.8 11
196.0511 1.4 19
197.085 1 13
198.068 3 41
198.0886 0.9 12
199.0586 3.3 45
199.0976 2.2 30
200.069 19.5 268
201.0771 40.8 561
202.0575 0.9 12
202.0791 0.8 11
203.0517 3.6 49
204.0629 2.1 28
205.0688 1.5 20
212.0492 1.6 22
213.0765 10.5 144
214.0123 1.1 15
214.0837 2.8 38
215.0533 2.4 33
215.0928 26.5 364
216.03 1.1 15
216.0648 1.1 15
217.072 15.7 216
218.0782 1.8 24
219.0917 0.8 11
225.0746 2.3 31
226.0618 0.9 12
227.0584 1 13
227.083 0.9 12
228.039 1.1 15
228.0638 2 27
229.0725 17.4 239
231.0439 1.8 24
232.0599 0.9 12
241.0749 1.6 22
242.085 1.9 26
243.0877 8.3 114
244.1005 0.8 11
245.0668 9.9 136
246.0737 11.9 163
247.084 2.4 33
253.0741 1.5 20
254.0742 1.2 16
257.0676 1.9 26
259.0823 4.3 59
269.0694 1.1 15
271.0816 3.9 53
273.0602 0.8 11
275.0787 3.4 46
289.0964 3.2 44
//