MassBank Record: MSBNK-BAFG-CSL23111012829
ACCESSION: MSBNK-BAFG-CSL23111012829
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H18N4O3
CH$EXACT_MASS: 290.1379
CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
CH$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: INCHIKEY
IEDVJHCEMCRBQM-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 5.112 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1452
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: splash10-02ti-4900000000-2a16b39d1ba537105129
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
39.0235 0.7 31
41.0262 1.9 86
43.0291 4.1 186
50.0157 0.5 22
51.0226 2.5 113
52.0185 2.5 113
53.0138 0.5 22
53.0388 0.5 22
54.0339 8.1 367
55.0182 0.4 18
55.0412 0.7 31
63.023 2.1 95
64.0315 0.5 22
65.0388 5.2 236
66.0218 0.4 18
66.0458 0.8 36
67.0288 1 45
67.0536 1.1 49
68.0238 1.1 49
68.0373 4.7 213
68.9971 1.1 49
69.0445 1 45
74.0154 0.7 31
75.0228 2.9 131
76.0166 0.5 22
76.0296 1.3 59
77.0388 15.9 722
78.0334 2.4 108
78.0462 1.2 54
79.029 2.4 108
79.0408 0.5 22
79.054 1.7 77
80.0366 0.5 22
80.0493 2.6 118
81.0452 18.3 830
82.0528 0.9 40
83.0479 3.9 177
88.0326 0.5 22
89.0386 8.8 399
90.034 5.2 236
91.0278 0.6 27
91.0402 1.2 54
91.0538 6.1 276
92.0496 4.5 204
93.0567 2.4 108
94.0426 1.6 72
94.0649 1.9 86
95.0508 0.5 22
96.0562 2.2 99
97.0619 0.7 31
99.0235 0.5 22
101.0394 3.8 172
102.0341 6.6 299
103.0287 0.9 40
103.0404 1.7 77
103.0547 3.4 154
104.0497 7.4 336
105.042 6.4 290
106.0432 2.7 122
106.0633 1.3 59
107.0476 1.4 63
107.0596 2.9 131
108.0548 2 90
109.0509 3.7 168
110.059 3.3 149
111.0674 0.6 27
113.0403 2.4 108
114.034 3 136
115.0547 8.2 372
116.0498 8.4 381
117.0459 12.8 581
118.0405 8.9 404
118.0636 1.8 81
119.0604 7 317
120.0549 3.6 163
121.0737 1 45
122.0703 0.6 27
123.0667 3.7 168
124.0748 1.3 59
126.0329 0.9 40
127.0434 2.1 95
128.0501 5.8 263
129.0448 5.6 254
130.0396 2.3 104
130.0645 3.2 145
131.0572 5.9 267
132.0545 3.1 140
133.0282 0.5 22
133.0637 2.1 95
134.0528 0.5 22
134.0733 2.9 131
135.0669 11.2 508
139.0408 0.4 18
140.0502 5.3 240
141.0448 2.1 95
142.0533 3.5 158
143.0625 1.8 81
144.0558 17.2 781
145.0392 0.5 22
145.0551 0.7 31
145.0765 1.7 77
146.0691 3.3 149
147.0663 5.9 267
148.0379 0.5 22
148.0757 1.7 77
149.0846 2 90
153.0457 1.3 59
154.041 0.5 22
155.0604 2.5 113
156.049 2.1 95
157.0764 0.6 27
158.0533 0.7 31
158.0718 1.7 77
159.0432 0.4 18
159.0673 0.9 40
160.0651 0.4 18
160.0771 1.4 63
161.0831 22 999
162.0943 0.6 27
167.056 0.5 22
168.0571 1.9 86
170.0705 1.7 77
171.0572 1.7 77
172.0497 1.8 81
172.074 1.2 54
173.0804 1 45
175.0621 1.2 54
175.0983 0.6 27
176.0671 0.5 22
184.052 0.5 22
184.0767 0.9 40
185.0818 3.1 140
186.0359 0.4 18
186.0684 0.6 27
187.0477 0.6 27
189.0766 1.5 68
196.0563 0.6 27
198.0925 0.5 22
199.064 0.5 22
201.0778 0.9 40
203.0979 0.6 27
213.0742 1 45
229.0702 0.7 31
231.0836 0.7 31
//