ACCESSION: MSBNK-Athens_Univ-AU266604
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.910 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$FOCUSED_ION: BASE_PEAK 291.1456
MS$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: splash10-06ur-0290000000-fa253d4ac903971c1e81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.0585 C4H6N4+ 3 110.0587 -1.8
111.0659 C4H7N4+ 3 111.0665 -5.38
120.0561 C6H6N3+ 2 120.0556 4.14
123.0434 C5H5N3O+ 2 123.0427 5.19
123.066 C7H9NO+ 3 123.0679 -15.01
124.072 C6[13]CH9NO+ 1 124.0718 2.04
135.0655 C6H7N4+ 3 135.0665 -7.35
137.0582 C6H7N3O+ 2 137.0584 -1.28
142.0637 C7H10O3+ 3 142.0624 9.08
145.075 C9H9N2+ 3 145.076 -6.92
146.0596 C9H8NO+ 3 146.06 -3.17
146.0703 C8H8N3+ 3 146.0713 -6.5
147.0662 C7H7N4+ 3 147.0665 -2.48
148.0504 C7H6N3O+ 2 148.0505 -0.76
148.0731 C7H8N4+ 3 148.0743 -8.57
149.0225 C6H3N3O2+ 3 149.022 3.6
149.0703 C8H9N2O+ 2 149.0709 -4.39
151.0378 C6H5N3O2+ 2 151.0376 1.01
156.0432 C8H4N4+ 3 156.043 0.82
158.0586 C8H6N4+ 3 158.0587 -0.92
159.0908 C10H11N2+ 3 159.0917 -5.21
160.0742 C8H8N4+ 3 160.0743 -0.92
161.0811 C8H9N4+ 3 161.0822 -6.96
162.0885 C5H12N3O3+ 3 162.0873 7.26
163.095 C5H13N3O3+ 2 163.0951 -0.68
165.0534 C7H7N3O2+ 3 165.0533 0.87
170.0591 C9H6N4+ 3 170.0587 2.31
170.0671 C7H10N2O3+ 2 170.0686 -8.72
171.0667 C9H7N4+ 3 171.0665 1.07
172.0743 C9H8N4+ 3 172.0743 -0.04
173.0808 C9H9N4+ 3 173.0822 -7.72
174.0647 C9H8N3O+ 2 174.0662 -8.57
174.0873 C6H12N3O3+ 3 174.0873 0.1
175.0381 C8H5N3O2+ 3 175.0376 2.88
175.0619 C8H7N4O+ 2 175.0614 2.62
175.0962 C6H13N3O3+ 3 175.0951 5.76
176.068 C8H8N4O+ 2 176.0693 -7.2
181.0846 C8H11N3O2+ 3 181.0846 0.08
184.0856 C11H10N3+ 3 184.0869 -6.97
185.0813 C10H9N4+ 3 185.0822 -4.87
186.0545 C11H8NO2+ 2 186.055 -2.22
186.0889 C10H10N4+ 3 186.09 -5.82
187.0967 C10H11N4+ 3 187.0978 -5.94
188.1009 C9[13]CH11N4+ 1 188.1017 -4.38
189.0751 C9H9N4O+ 2 189.0771 -10.34
190.0835 C9H10N4O+ 2 190.0849 -7.34
191.0914 C9H11N4O+ 2 191.0927 -6.94
192.0955 C8[13]CH11N4O+ 1 192.0966 -6.06
197.0808 C11H9N4+ 3 197.0822 -6.79
198.0651 C11H8N3O+ 2 198.0662 -5.39
199.0971 C11H11N4+ 3 199.0978 -3.82
200.0695 C10H8N4O+ 2 200.0693 1.2
200.08 C11H10N3O+ 2 200.0818 -9.09
200.1044 C11H12N4+ 3 200.1056 -6.15
201.0761 C10H9N4O+ 2 201.0771 -4.94
201.1127 C11H13N4+ 3 201.1135 -3.66
202.0491 C9H6N4O2+ 3 202.0485 2.88
202.0825 C10H10N4O+ 2 202.0849 -11.76
202.1187 C8H16N3O3+ 3 202.1186 0.22
203.0917 C10H11N4O+ 2 203.0927 -5.18
203.1223 C7[13]CH16N3O3+ 1 203.1225 -1.11
204.0981 C10H12N4O+ 2 204.1006 -12.16
205.1077 C10H13N4O+ 2 205.1084 -3.36
211.0977 C12H11N4+ 3 211.0978 -0.54
212.0807 C12H10N3O+ 2 212.0818 -5.39
213.0768 C11H9N4O+ 2 213.0771 -1.32
213.1115 C9H15N3O3+ 3 213.1108 3.28
214.0837 C11H10N4O+ 2 214.0849 -5.45
215.0693 C11H9N3O2+ 2 215.0689 1.71
215.0915 C11H11N4O+ 2 215.0927 -5.56
216.0754 C11H10N3O2+ 2 216.0768 -6.24
216.0989 C11H12N4O+ 2 216.1006 -7.59
217.0609 C11H9N2O3+ 2 217.0608 0.61
217.1074 C11H13N4O+ 2 217.1084 -4.51
218.0787 C10H10N4O2+ 2 218.0798 -5.15
218.1081 C10[13]CH13N4O+ 1 218.1123 -19.09
219.0762 C11H11N2O3+ 2 219.0764 -0.91
227.0919 C12H11N4O+ 2 227.0927 -3.86
228.0745 C12H10N3O2+ 2 228.0768 -9.84
228.0999 C12H12N4O+ 2 228.1006 -3
229.1079 C12H13N4O+ 2 229.1084 -2.2
230.1153 C12H14N4O+ 2 230.1162 -4.15
231.0867 C11H11N4O2+ 2 231.0877 -4.09
231.1182 C11[13]CH14N4O+ 1 231.1201 -8.13
232.0949 C11H12N4O2+ 2 232.0955 -2.53
233.1027 C11H13N4O2+ 2 233.1033 -2.49
234.105 C10[13]CH13N4O2+ 1 234.1072 -9.36
239.0922 C13H11N4O+ 1 239.0927 -2.36
241.1082 C13H13N4O+ 1 241.1084 -0.6
242.0547 C12H8N3O3+ 1 242.056 -5.54
243.0868 C12H11N4O2+ 2 243.0877 -3.7
244.0713 C12H10N3O3+ 1 244.0717 -1.62
244.092 C12H12N4O2+ 2 244.0955 -14.09
245.1028 C12H13N4O2+ 2 245.1033 -1.87
246.1073 C11[13]CH13N4O2+ 1 246.1072 0.47
247.0818 C11H11N4O3+ 1 247.0826 -3.27
247.1177 C12H15N4O2+ 2 247.119 -4.92
248.0876 C10[13]CH11N4O3+ 1 248.0865 4.64
248.1203 C11[13]CH15N4O2+ 1 248.1229 -10.49
255.0866 C13H11N4O2+ 1 255.0877 -4.17
257.1031 C13H13N4O2+ 1 257.1033 -0.98
258.1061 C12[13]CH13N4O2+ 1 258.1072 -4.22
259.0822 C12H11N4O3+ 1 259.0826 -1.59
259.1171 C13H15N4O2+ 1 259.119 -7.15
260.0861 C11[13]CH11N4O3+ 1 260.0865 -1.43
261.098 C12H13N4O3+ 1 261.0982 -0.68
262.1009 C11[13]CH13N4O3+ 1 262.1021 -4.69
273.0975 C13H13N4O3+ 1 273.0982 -2.72
275.1137 C13H15N4O3+ 1 275.1139 -0.59
276.1166 C12[13]CH15N4O3+ 1 276.1178 -4.25
277.1197 C11[13]C2H15N4O3+ 1 277.1211 -5.04
291.1449 C14H19N4O3+ 1 291.1452 -0.77
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
110.0585 5416 11
111.0659 4672 9
120.0561 3716 7
123.0434 21184 43
123.066 211956 433
124.072 24004 49
135.0655 8340 17
137.0582 16960 34
142.0637 3776 7
145.075 3736 7
146.0596 2476 5
146.0703 7008 14
147.0662 2564 5
148.0504 5492 11
148.0731 4928 10
149.0225 3264 6
149.0703 17184 35
151.0378 25120 51
156.0432 5620 11
158.0586 3576 7
159.0908 4380 8
160.0742 3176 6
161.0811 23228 47
162.0885 17592 35
163.095 3916 8
165.0534 7704 15
170.0591 5452 11
170.0671 4284 8
171.0667 3572 7
172.0743 2916 5
173.0808 7984 16
174.0647 36440 74
174.0873 2800 5
175.0381 2676 5
175.0619 7236 14
175.0962 7604 15
176.068 4352 8
181.0846 10328 21
184.0856 6296 12
185.0813 6568 13
186.0545 6568 13
186.0889 3768 7
187.0967 67496 138
188.1009 11272 23
189.0751 5808 11
190.0835 16092 32
191.0914 25448 52
192.0955 2808 5
197.0808 2488 5
198.0651 5224 10
199.0971 17640 36
200.0695 2704 5
200.08 3016 6
200.1044 15988 32
201.0761 14208 29
201.1127 123296 252
202.0491 6368 13
202.0825 3552 7
202.1187 33900 69
203.0917 16312 33
203.1223 3528 7
204.0981 3916 8
205.1077 4792 9
211.0977 3676 7
212.0807 5756 11
213.0768 4712 9
213.1115 4868 9
214.0837 6512 13
215.0693 4520 9
215.0915 29032 59
216.0754 8848 18
216.0989 18604 38
217.0609 5532 11
217.1074 19136 39
218.0787 4292 8
218.1081 2656 5
219.0762 8428 17
227.0919 3904 7
228.0745 2788 5
228.0999 4852 9
229.1079 224872 459
230.1153 204960 419
231.0867 28792 58
231.1182 26656 54
232.0949 116620 238
233.1027 244532 500
234.105 27784 56
239.0922 3168 6
241.1082 3216 6
242.0547 5196 10
243.0868 7172 14
244.0713 7928 16
244.092 3112 6
245.1028 203544 416
246.1073 39264 80
247.0818 25384 51
247.1177 45564 93
248.0876 4848 9
248.1203 6848 14
255.0866 4052 8
257.1031 329536 673
258.1061 46212 94
259.0822 51424 105
259.1171 11320 23
260.0861 8200 16
261.098 488492 999
262.1009 57692 117
273.0975 3944 8
275.1137 273116 558
276.1166 43728 89
277.1197 3792 7
291.1449 11476 23
//
