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
//