MassBank Record: MSBNK-BAFG-CSL23111012839
ACCESSION: MSBNK-BAFG-CSL23111012839
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0v00-9400000000-72a578ba8eacdab4ed8a
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
37.0076 0.5 37
38.0154 0.4 30
39.0228 1.9 143
41.0258 1.8 136
43.0292 4.9 370
50.0149 3 227
51.0229 7.5 567
52.0183 3.9 295
52.0312 0.5 37
53.0132 0.7 52
53.025 0.6 45
53.039 0.7 52
54.034 5.9 446
55.041 1 75
61.0064 0.7 52
62.0151 1.9 143
63.0226 7 529
64.0173 2.3 174
64.0301 0.8 60
65.0385 7.1 537
66.0327 0.9 68
66.0457 0.9 68
67.0284 0.7 52
67.0408 1.2 90
68.0231 0.9 68
68.0367 0.8 60
68.9974 1 75
69.044 0.6 45
74.0151 2.3 174
75.0101 0.5 37
75.0225 5.8 438
76.0177 3 227
76.0309 1.5 113
77.0385 13.2 999
78.0334 4.2 317
79.0293 1.5 113
79.042 0.7 52
79.0534 0.6 45
80.0373 0.4 30
80.0494 2.3 174
81.0446 4.5 340
83.046 0.6 45
87.0237 0.7 52
88.0176 0.8 60
88.0298 0.7 52
89.0383 6.9 522
90.0341 7.2 544
91.0305 1.4 105
91.0412 1.4 105
91.0534 2.7 204
92.0346 0.6 45
92.0489 3.1 234
93.0444 0.6 45
93.0571 1 75
94.0435 0.8 60
96.0551 1.1 83
100.0175 1 75
101.0378 1.6 121
102.0341 6.7 507
103.0295 2.4 181
104.0489 3 227
105.044 2.5 189
106.0512 0.5 37
107.0479 0.4 30
107.0588 0.9 68
108.0559 0.9 68
109.0514 1.2 90
113.0397 1.2 90
114.0337 2.6 196
115.054 2.3 174
116.0497 1.9 143
117.0441 6.7 507
118.041 4.8 363
119.06 2 151
120.0548 1.6 121
123.0713 0.4 30
126.033 0.8 60
127.0413 0.6 45
128.052 1.1 83
129.0448 1.1 83
130.0383 1.4 105
130.0673 0.5 37
131.0621 0.7 52
132.0551 0.8 60
134.0698 0.4 30
135.0669 1.6 121
140.0455 1.2 90
141.0488 0.8 60
142.0537 0.7 52
143.0581 0.4 30
144.0571 3.7 280
147.0621 1.4 105
156.0552 0.8 60
157.0562 0.4 30
160.0686 0.7 52
161.0811 1.2 90
//