MassBank Record: MSBNK-BAFG-CSL23111012825
ACCESSION: MSBNK-BAFG-CSL23111012825
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0ufr-9100000000-df93c4f684e497da23e6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
37.0064 0.7 109
38.0151 0.5 78
39.0232 1.9 296
41.0256 1.4 218
43.0294 3.6 561
49.0072 0.8 124
50.0153 3.1 483
51.023 6.4 999
52.0183 2.8 437
53.0022 0.4 62
53.0143 0.4 62
53.0388 0.9 140
54.0337 3.4 530
61.0064 0.9 140
62.0151 2.5 390
63.023 6.2 967
64.0179 2.1 327
64.0301 0.5 78
65.0385 3.5 546
66.034 0.8 124
66.0456 0.5 78
67.0294 0.5 78
67.0409 0.7 109
68.0255 0.6 93
74.0148 3.1 483
75.0107 1 156
75.0229 4.8 749
76.0181 2.8 437
76.0306 0.8 124
77.039 6.2 967
78.0338 1.8 280
78.0471 0.5 78
79.0294 1.3 202
80.0492 1.4 218
81.0449 1.6 249
86.0134 0.4 62
87.0217 0.4 62
88.0196 0.8 124
88.031 0.5 78
89.0388 4 624
90.0344 3.1 483
91.029 1.2 187
91.0541 0.5 78
92.0402 0.6 93
92.0509 0.7 109
93.046 0.8 124
96.0554 0.5 78
98.0163 0.4 62
100.0171 0.6 93
101.0448 0.5 78
102.0339 2.4 374
103.0296 0.6 93
103.0527 0.5 78
104.0495 1 156
105.0455 1.2 187
106.0417 0.5 78
114.0345 1.2 187
116.0501 0.6 93
117.0434 1.1 171
118.0405 1.6 249
119.0639 0.5 78
120.0554 0.5 78
130.0421 0.6 93
144.0568 0.5 78
155.0615 0.4 62
//