ACCESSION: MSBNK-Athens_Univ-AU266605
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2666
CH$NAME: Trimethoprim
CH$NAME: 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H18N4O3
CH$EXACT_MASS: 290.1378904
CH$SMILES: COC1=CC(CC2=C(N)N=C(N)N=C2)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
CH$LINK: CAS
738-70-5
CH$LINK: CHEBI
45924
CH$LINK: KEGG
D00145
CH$LINK: PUBCHEM
CID:5578
CH$LINK: INCHIKEY
IEDVJHCEMCRBQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5376
CH$LINK: COMPTOX
DTXSID3023712
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.907 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 291.1455
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0089-0890000000-600aa6d26b93b8b907ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0588 C4H6N4+ 2 110.0587 1.23
111.0659 C4H7N4+ 3 111.0665 -5.66
115.0538 C9H7+ 1 115.0542 -4.03
116.05 C8H6N+ 1 116.0495 4.46
117.057 C8H7N+ 2 117.0573 -2.64
118.052 C7H6N2+ 2 118.0525 -5.02
118.064 C8H8N+ 3 118.0651 -9.35
119.0486 C8H7O+ 2 119.0491 -4.72
119.0594 C7H7N2+ 2 119.0604 -8.42
120.0561 C6H6N3+ 2 120.0556 4.1
121.075 C7H9N2+ 3 121.076 -8.37
122.0591 C5H6N4+ 2 122.0587 3.44
123.0432 C5H5N3O+ 2 123.0427 3.75
123.0658 C7H9NO+ 3 123.0679 -17
124.0467 C4[13]CH5N3O+ 1 124.0466 0.66
124.0722 C6[13]CH9NO+ 1 124.0718 3.15
125.0766 C2H11N3O3+ 1 125.0795 -22.94
128.0487 C9H6N+ 2 128.0495 -5.68
129.0443 C8H5N2+ 2 129.0447 -3.39
130.0642 C9H8N+ 3 130.0651 -7.5
131.0477 C7H5N3+ 3 131.0478 -0.47
131.0599 C8H7N2+ 2 131.0604 -3.49
132.0435 C6H4N4+ 3 132.043 3.46
132.0655 C5H10NO3+ 3 132.0655 -0.26
132.0802 C9H10N+ 2 132.0808 -4.14
133.0509 C6H5N4+ 3 133.0509 -0.05
133.0629 C7H7N3+ 3 133.0634 -4.18
133.0747 C5H11NO3+ 3 133.0733 10.03
134.058 C6H6N4+ 3 134.0587 -5.51
134.0676 C4H10N2O3+ 1 134.0686 -7.7
135.0431 C6H5N3O+ 2 135.0427 2.62
135.0655 C8H9NO+ 3 135.0679 -17.66
136.0505 C6H6N3O+ 2 136.0505 -0.43
136.0711 C7[13]CH9NO+ 1 136.0718 -5.12
137.0583 C8H9O2+ 2 137.0597 -9.95
138.0638 C7[13]CH9O2+ 1 138.0636 1.12
140.0486 C10H6N+ 3 140.0495 -5.91
141.0552 C7H9O3+ 3 141.0546 4.18
142.0638 C10H8N+ 3 142.0651 -9.43
143.0607 C9H7N2+ 2 143.0604 2.52
144.0431 C7H4N4+ 3 144.043 0.28
144.0545 C8H6N3+ 3 144.0556 -7.78
144.0781 C7H12O3+ 3 144.0781 -0.07
145.0522 C9H7NO+ 2 145.0522 0.08
145.0632 C8H7N3+ 3 145.0634 -1.68
145.0747 C6H11NO3+ 3 145.0733 9.19
146.07 C8H8N3+ 3 146.0713 -8.85
147.0428 C7H5N3O+ 2 147.0427 0.78
147.0652 C7H7N4+ 3 147.0665 -8.78
148.0498 C7H6N3O+ 2 148.0505 -4.84
148.073 C7H8N4+ 3 148.0743 -8.92
149.0221 C6H3N3O2+ 2 149.022 0.82
149.0701 C8H9N2O+ 2 149.0709 -5.4
150.073 C7[13]CH9N2O+ 1 150.0748 -12.3
151.0378 C8H7O3+ 2 151.039 -7.76
151.0599 C6H7N4O+ 2 151.0614 -10.48
152.0411 C7[13]CH7O3+ 1 152.0429 -11.4
154.0636 C8H10O3+ 3 154.0624 7.22
155.0596 C10H7N2+ 3 155.0604 -5.04
156.0433 C8H4N4+ 3 156.043 1.61
156.0652 C7H10NO3+ 3 156.0655 -2.23
157.0486 C5H7N3O3+ 3 157.0482 2.66
157.0748 C10H9N2+ 3 157.076 -7.68
158.0594 C8H6N4+ 3 158.0587 4.17
159.0641 C5H9N3O3+ 3 159.0638 1.58
159.0792 C9H9N3+ 3 159.0791 0.6
159.0903 C7H13NO3+ 3 159.089 7.91
160.049 C8H6N3O+ 2 160.0505 -9.84
160.0736 C8H8N4+ 3 160.0743 -4.92
161.0811 C8H9N4+ 3 161.0822 -6.43
162.0883 C10H12NO+ 3 162.0913 -18.57
163.0375 C7H5N3O2+ 2 163.0376 -0.66
163.0605 C7H7N4O+ 2 163.0614 -5.55
163.094 C9[13]CH12NO+ 1 163.0952 -7.44
164.0701 C9H10NO2+ 2 164.0706 -3.13
164.0999 C5H14N3O3+ 1 164.103 -18.95
165.0533 C9H9O3+ 3 165.0546 -7.91
165.0761 C7H9N4O+ 2 165.0771 -6.22
166.0544 C8[13]CH9O3+ 1 166.0585 -24.88
167.0323 C6H5N3O3+ 2 167.0325 -1.55
167.0597 C11H7N2+ 3 167.0604 -3.9
168.0543 C10H6N3+ 3 168.0556 -7.89
168.0648 C6H8N4O2+ 3 168.0642 3.95
169.0745 C8H11NO3+ 3 169.0733 7.08
170.0596 C11H8NO+ 3 170.06 -2.38
170.0674 C7H10N2O3+ 2 170.0686 -6.87
171.0572 C10H7N2O+ 1 171.0553 11.02
171.0633 C6H9N3O3+ 2 171.0638 -3.15
172.0379 C8H4N4O+ 2 172.038 -0.2
172.0732 C9H8N4+ 3 172.0743 -6.64
172.0819 C7H12N2O3+ 1 172.0842 -13.88
173.0223 C8H3N3O2+ 3 173.022 1.92
173.0458 C8H5N4O+ 2 173.0458 0.29
173.0557 C9H7N3O+ 2 173.0584 -15.46
173.0808 C9H9N4+ 3 173.0822 -7.71
174.0647 C9H8N3O+ 2 174.0662 -8.73
174.0877 C6H12N3O3+ 3 174.0873 1.98
175.0379 C10H7O3+ 3 175.039 -6.06
175.0612 C8H7N4O+ 2 175.0614 -1.1
175.0965 C11H13NO+ 3 175.0992 -15.18
176.0403 C9[13]CH7O3+ 1 176.0429 -14.36
176.0679 C8H8N4O+ 2 176.0693 -7.68
176.1013 C10[13]CH13NO+ 1 176.1031 -10.1
177.0551 C10H9O3+ 3 177.0546 2.44
177.0741 C8H9N4O+ 3 177.0771 -17.02
177.1098 C6H15N3O3+ 2 177.1108 -5.51
180.0556 C11H6N3+ 3 180.0556 -0.29
181.0846 C8H11N3O2+ 3 181.0846 -0.13
182.0702 C11H8N3+ 3 182.0713 -5.85
183.0553 C11H7N2O+ 2 183.0553 0.22
183.0754 C8H11N2O3+ 2 183.0764 -5.35
184.0503 C10H6N3O+ 2 184.0505 -1.04
184.0854 C8H12N2O3+ 3 184.0842 6.34
185.0807 C7H11N3O3+ 3 185.0795 6.27
186.0561 C11H8NO2+ 2 186.055 6.29
186.0887 C10H10N4+ 3 186.09 -7.19
187.0966 C10H11N4+ 3 187.0978 -6.29
188.0719 C11H10NO2+ 2 188.0706 6.8
188.0816 C10H10N3O+ 2 188.0818 -1.26
188.1008 C9[13]CH11N4+ 1 188.1017 -5.08
189.0759 C9H9N4O+ 2 189.0771 -6.21
189.1086 C7H15N3O3+ 1 189.1108 -11.56
190.0488 C8H6N4O2+ 3 190.0485 1.38
190.0837 C9H10N4O+ 2 190.0849 -6.54
191.0907 C9H11N4O+ 2 191.0927 -10.58
192.0642 C8H8N4O2+ 3 192.0642 0.28
192.0928 C8[13]CH11N4O+ 1 192.0966 -19.86
194.0712 C12H8N3+ 3 194.0713 -0.63
195.0539 C12H7N2O+ 2 195.0553 -7
197.0579 C11H7N3O+ 2 197.0584 -2.3
197.0809 C11H9N4+ 3 197.0822 -6.66
198.0653 C11H8N3O+ 2 198.0662 -4.54
198.0881 C8H12N3O3+ 3 198.0873 3.88
199.0505 C11H7N2O2+ 1 199.0502 1.37
199.0709 C11H9N3O+ 2 199.074 -15.69
199.097 C11H11N4+ 3 199.0978 -4.15
200.0327 C9H4N4O2+ 3 200.0329 -0.69
200.0796 C11H10N3O+ 2 200.0818 -11.3
200.1027 C8H14N3O3+ 3 200.103 -1.25
201.076 C10H9N4O+ 2 201.0771 -5.42
201.1125 C11H13N4+ 3 201.1135 -4.88
202.0495 C11H8NO3+ 3 202.0499 -2.05
202.0826 C10H10N4O+ 2 202.0849 -11.68
202.1166 C10[13]CH13N4+ 1 202.1174 -3.6
203.0918 C10H11N4O+ 2 203.0927 -4.62
204.0978 C10H12N4O+ 2 204.1006 -13.65
205.1073 C10H13N4O+ 2 205.1084 -5.22
206.1094 C9[13]CH13N4O+ 1 206.1123 -13.91
210.0655 C12H8N3O+ 2 210.0662 -3.27
210.0883 C9H12N3O3+ 3 210.0873 4.61
211.0969 C12H11N4+ 3 211.0978 -4.15
212.0811 C12H10N3O+ 2 212.0818 -3.56
212.1039 C9H14N3O3+ 3 212.103 4.45
213.0767 C11H9N4O+ 2 213.0771 -1.83
213.1121 C9H15N3O3+ 3 213.1108 6.23
214.0602 C11H8N3O2+ 2 214.0611 -4.38
214.0838 C11H10N4O+ 2 214.0849 -5.39
215.0466 C14H5N3+ 2 215.0478 -5.42
215.0695 C11H9N3O2+ 2 215.0689 2.78
215.0919 C11H11N4O+ 2 215.0927 -3.8
216.0746 C11H10N3O2+ 2 216.0768 -9.97
216.0976 C11H12N4O+ 2 216.1006 -13.53
217.0671 C14H7N3+ 2 217.0634 16.71
217.1066 C11H13N4O+ 2 217.1084 -8.19
218.0783 C10H10N4O2+ 2 218.0798 -6.87
218.1091 C10[13]CH13N4O+ 1 218.1123 -14.83
219.077 C11H11N2O3+ 2 219.0764 2.76
227.0922 C12H11N4O+ 2 227.0927 -2.53
228.0751 C12H10N3O2+ 2 228.0768 -7.21
228.0993 C12H12N4O+ 2 228.1006 -5.66
229.1079 C14H15NO2+ 2 229.1097 -8.16
230.0784 C11H10N4O2+ 2 230.0798 -6.33
230.1129 C13[13]CH15NO2+ 1 230.1136 -3.35
231.0871 C11H11N4O2+ 2 231.0877 -2.57
232.0948 C11H12N4O2+ 2 232.0955 -3.12
233.1023 C13H15NO3+ 2 233.1046 -10.08
234.1051 C12[13]CH15NO3+ 1 234.1085 -14.87
235.1065 C11[13]C2H15NO3+ 1 235.1119 -22.79
239.0926 C13H11N4O+ 1 239.0927 -0.55
240.0764 C13H10N3O2+ 1 240.0768 -1.34
240.0988 C13H12N4O+ 1 240.1006 -7.49
241.0706 C12H9N4O2+ 2 241.072 -5.77
241.1069 C13H13N4O+ 1 241.1084 -6.32
242.0554 C12H8N3O3+ 1 242.056 -2.69
242.0778 C12H10N4O2+ 2 242.0798 -8.46
243.0583 C11[13]CH8N3O3+ 1 243.0599 -6.81
243.0873 C12H11N4O2+ 2 243.0877 -1.57
244.0717 C12H10N3O3+ 1 244.0717 0.06
244.0902 C12H12N4O2+ 2 244.0955 -21.64
245.1027 C12H13N4O2+ 2 245.1033 -2.57
246.1053 C11[13]CH13N4O2+ 1 246.1072 -7.75
247.0821 C11H11N4O3+ 1 247.0826 -1.94
247.1185 C12H15N4O2+ 2 247.119 -1.79
248.0857 C10[13]CH11N4O3+ 1 248.0865 -3.18
248.1209 C11[13]CH15N4O2+ 1 248.1229 -7.88
255.087 C13H11N4O2+ 1 255.0877 -2.74
256.0929 C13H12N4O2+ 1 256.0955 -10.06
257.103 C13H13N4O2+ 1 257.1033 -1.28
258.0768 C12H10N4O3+ 1 258.0747 8.14
258.1056 C12[13]CH13N4O2+ 1 258.1072 -6.27
259.082 C12H11N4O3+ 1 259.0826 -2.12
259.1181 C13H15N4O2+ 1 259.119 -3.11
260.0862 C11[13]CH11N4O3+ 1 260.0865 -1
261.098 C12H13N4O3+ 1 261.0982 -0.96
262.101 C11[13]CH13N4O3+ 1 262.1021 -4.1
273.0968 C13H13N4O3+ 1 273.0982 -5.18
275.1135 C13H15N4O3+ 1 275.1139 -1.26
276.1171 C12[13]CH15N4O3+ 1 276.1178 -2.43
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
110.0588 3132 17
111.0659 2656 14
115.0538 6436 34
116.05 1688 9
117.057 1952 10
118.052 1228 6
118.064 2256 12
119.0486 2972 16
119.0594 2808 15
120.0561 2188 11
121.075 4884 26
122.0591 1004 5
123.0432 30544 165
123.0658 184016 999
124.0467 2792 15
124.0722 22620 122
125.0766 988 5
128.0487 9036 49
129.0443 2384 12
130.0642 5568 30
131.0477 4880 26
131.0599 6632 36
132.0435 7328 39
132.0655 1392 7
132.0802 2760 14
133.0509 1712 9
133.0629 2284 12
133.0747 2468 13
134.058 2232 12
134.0676 1264 6
135.0431 6708 36
135.0655 23688 128
136.0505 1436 7
136.0711 2044 11
137.0583 19476 105
138.0638 1948 10
140.0486 5092 27
141.0552 1404 7
142.0638 13248 71
143.0607 4100 22
144.0431 2756 14
144.0545 4964 26
144.0781 992 5
145.0522 1812 9
145.0632 4592 24
145.0747 12576 68
146.07 20900 113
147.0428 8396 45
147.0652 9804 53
148.0498 7796 42
148.073 14460 78
149.0221 6216 33
149.0701 36024 195
150.073 3488 18
151.0378 16992 92
151.0599 1060 5
152.0411 2300 12
154.0636 1840 9
155.0596 3260 17
156.0433 9632 52
156.0652 1188 6
157.0486 2140 11
157.0748 8864 48
158.0594 9248 50
159.0641 3700 20
159.0792 2716 14
159.0903 12860 69
160.049 1092 5
160.0736 7812 42
161.0811 90352 490
162.0883 55288 300
163.0375 1416 7
163.0605 1240 6
163.094 9300 50
164.0701 1764 9
164.0999 1048 5
165.0533 7080 38
165.0761 3328 18
166.0544 1100 5
167.0323 2712 14
167.0597 3120 16
168.0543 1216 6
168.0648 1184 6
169.0745 3912 21
170.0596 13436 72
170.0674 12924 70
171.0572 5204 28
171.0633 5012 27
172.0379 7056 38
172.0732 7748 42
172.0819 5340 28
173.0223 1408 7
173.0458 3564 19
173.0557 4084 22
173.0808 19372 105
174.0647 49080 266
174.0877 6660 36
175.0379 5696 30
175.0612 21908 118
175.0965 15396 83
176.0403 948 5
176.0679 12364 67
176.1013 2648 14
177.0551 960 5
177.0741 2316 12
177.1098 1140 6
180.0556 1024 5
181.0846 3528 19
182.0702 4356 23
183.0553 1692 9
183.0754 2340 12
184.0503 1980 10
184.0854 15484 84
185.0807 18448 100
186.0561 6896 37
186.0887 13808 74
187.0966 70232 381
188.0719 3772 20
188.0816 4440 24
188.1008 12688 68
189.0759 18836 102
189.1086 1356 7
190.0488 3448 18
190.0837 38792 210
191.0907 20844 113
192.0642 2064 11
192.0928 1856 10
194.0712 1352 7
195.0539 1464 7
197.0579 1744 9
197.0809 4424 24
198.0653 8436 45
198.0881 2680 14
199.0505 1744 9
199.0709 2628 14
199.097 31620 171
200.0327 4208 22
200.0796 5248 28
200.1027 10144 55
201.076 12124 65
201.1125 91292 495
202.0495 4176 22
202.0826 3868 20
202.1166 13116 71
203.0918 32584 176
204.0978 8268 44
205.1073 6072 32
206.1094 928 5
210.0655 1000 5
210.0883 952 5
211.0969 6544 35
212.0811 6876 37
212.1039 3608 19
213.0767 10832 58
213.1121 3600 19
214.0602 5224 28
214.0838 12500 67
215.0466 1700 9
215.0695 8192 44
215.0919 32068 174
216.0746 9116 49
216.0976 10204 55
217.0671 8100 43
217.1066 9224 50
218.0783 7788 42
218.1091 1428 7
219.077 3576 19
227.0922 8348 45
228.0751 1976 10
228.0993 6944 37
229.1079 137164 744
230.0784 5300 28
230.1129 29948 162
231.0871 86876 471
232.0948 136844 742
233.1023 134140 728
234.1051 17436 94
235.1065 1224 6
239.0926 3592 19
240.0764 1228 6
240.0988 2556 13
241.0706 2632 14
241.1069 2384 12
242.0554 5108 27
242.0778 2868 15
243.0583 1032 5
243.0873 8552 46
244.0717 2412 13
244.0902 2824 15
245.1027 91904 498
246.1053 13808 74
247.0821 25148 136
247.1185 6184 33
248.0857 4684 25
248.1209 928 5
255.087 5580 30
256.0929 1420 7
257.103 86652 470
258.0768 1804 9
258.1056 14648 79
259.082 30528 165
259.1181 2608 14
260.0862 5500 29
261.098 63380 344
262.101 11192 60
273.0968 4084 22
275.1135 43804 237
276.1171 8076 43
//
