MassBank Record: MSBNK-BAFG-CSL23111012835
ACCESSION: MSBNK-BAFG-CSL23111012835
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-016u-6900000000-dfb3c8b94b714e5137ef
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
39.0226 1.1 55
41.0256 2.2 111
43.0287 5.3 267
50.0155 1.4 70
51.0225 4.3 216
52.0178 3.5 176
53.0119 0.5 25
53.0259 0.4 20
53.0388 0.6 30
54.0336 9.1 459
55.0414 1.2 60
62.0145 0.8 40
63.023 4.6 232
64.0179 0.8 40
64.031 0.7 35
65.0385 6.5 327
66.0209 0.5 25
66.0335 0.7 35
66.0463 1.6 80
67.029 0.9 45
67.0406 0.6 30
67.054 0.8 40
68.0251 0.6 30
68.0371 3.8 191
68.9966 1.2 60
69.0442 1.1 55
74.015 1.1 55
75.0225 5.4 272
76.0182 1.4 70
76.0303 1.5 75
77.0384 19.8 999
78.0334 4.9 247
79.0279 2.6 131
79.0406 1.1 55
79.0538 1.6 80
80.0381 1.1 55
80.0502 2.5 126
81.0445 12.4 625
82.0407 0.4 20
82.0525 0.7 35
83.0478 2.6 131
88.0169 0.7 35
88.0306 0.5 25
89.0385 12 605
90.0342 9.2 464
91.0298 1.3 65
91.053 7.5 378
92.0494 5 252
93.0557 3 151
94.0464 1.8 90
94.0649 1.9 95
95.0556 0.9 45
96.0549 2.2 111
97.0648 0.6 30
99.025 0.4 20
100.029 0.5 25
101.0389 3.3 166
102.0344 8.6 433
103.0403 2.6 131
103.0547 3.3 166
104.0497 6.1 307
105.0316 0.8 40
105.0438 4.6 232
106.0383 0.9 45
106.06 1.7 85
107.0563 4 201
108.0551 1.7 85
109.0504 3.6 181
110.0586 1.5 75
111.0678 0.6 30
113.0379 2.1 105
114.033 5.1 257
115.0536 9.3 469
116.0505 6.4 322
117.0452 12.5 630
118.0407 11.9 600
119.0597 5.7 287
120.0428 0.8 40
120.0551 2.7 136
121.0289 0.5 25
123.0663 2.3 116
124.0731 1.1 55
126.0376 1.5 75
127.041 2.3 116
128.0488 4.1 206
129.0455 4.3 216
130.0388 3.7 186
130.0629 1.9 95
131.0602 4.1 206
132.0541 2.3 116
133.0277 0.7 35
133.0557 1.2 60
133.0733 0.6 30
134.0705 2.7 136
135.0668 8.2 413
140.0512 3.5 176
141.0455 1.7 85
141.0624 0.5 25
142.0519 2.8 141
143.0345 0.5 25
143.0592 1.9 95
144.0555 18.2 918
145.039 0.8 40
145.0734 1 50
146.0675 2 100
147.0666 3.7 186
148.0764 1.1 55
149.0839 1.2 60
153.046 1.2 60
154.0367 0.8 40
155.0635 1.9 95
156.0524 1.7 85
157.0612 0.8 40
158.071 1 50
159.0545 0.5 25
159.0679 0.5 25
160.0731 1 50
161.0818 10.8 544
162.0547 0.6 30
167.0477 0.4 20
168.0551 0.9 45
170.0693 1.3 65
171.0617 1.5 75
172.0405 0.4 20
172.0758 0.6 30
175.0589 0.6 30
182.0697 0.5 25
183.0635 0.4 20
184.078 0.9 45
185.0812 1.8 90
186.0658 0.6 30
189.0757 0.5 25
213.0771 0.5 25
//