MassBank Record: MSBNK-BAFG-CSL23111012833
ACCESSION: MSBNK-BAFG-CSL23111012833
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0ufu-9200000000-d18060b7e5b2a5524a1b
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
37.0067 0.6 51
38.015 0.5 42
39.0228 2.9 247
41.0259 2.1 179
42.0338 0.5 42
43.0289 5.9 503
49.0081 0.6 51
50.0152 3.4 290
51.0229 8.3 708
52.0183 4.5 384
52.0303 0.8 68
53.0027 0.4 34
53.0125 0.6 51
53.0255 0.4 34
53.0379 0.9 76
54.0337 6 512
55.0423 0.9 76
61.008 1.2 102
62.0153 1.9 162
63.0229 9.5 811
64.0181 3.5 298
64.0307 1.3 111
65.0387 6.8 580
66.0339 0.9 76
66.0465 1.3 111
67.0294 1.2 102
67.0413 0.8 68
67.0549 0.4 34
68.0247 1 85
68.037 1 85
68.9963 0.5 42
69.0451 0.4 34
74.015 3.1 264
75.0096 0.6 51
75.0228 7 597
76.018 4.5 384
76.0297 1.8 153
77.0386 11.7 999
78.0337 3.5 298
79.029 1.6 136
79.042 1.1 93
80.0498 2.2 187
81.0449 2.6 222
83.0481 0.5 42
87.0227 0.9 76
88.0191 1.2 102
88.0317 0.8 68
89.0392 8.5 725
90.0344 6.7 572
90.0484 0.4 34
91.0293 1 85
91.0414 1.5 128
91.054 1 85
92.0494 2.8 239
93.0472 0.9 76
93.0572 0.7 59
96.0587 0.6 51
98.0148 0.4 34
100.0186 0.8 68
101.0407 1.4 119
102.0339 4.8 409
103.0287 1.2 102
103.0416 0.4 34
103.0541 0.6 51
104.0488 1.3 111
105.0446 2.1 179
108.0582 0.6 51
109.052 0.7 59
113.0373 0.9 76
114.0345 2.4 204
115.0428 0.7 59
115.0553 1.5 128
116.0488 1.5 128
117.0456 4.8 409
118.0393 4 341
119.0619 0.9 76
120.0577 1 85
126.0433 0.6 51
127.0443 0.6 51
128.0514 0.7 59
129.0477 0.7 59
130.0421 1.2 102
135.0678 1 85
140.0538 0.5 42
141.0508 0.6 51
142.0517 0.5 42
144.0567 1.8 153
147.0637 0.6 51
//