ACCESSION: MSBNK-BAFG-CSL23111012834
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-9000000000-76043b80ae3c3a79e8f0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  37.0068 0.8 103
  38.015 0.6 77
  39.0225 2.4 311
  41.025 1 129
  43.0287 4.5 583
  49.0071 0.7 90
  50.0146 3.8 493
  51.0226 7.7 999
  52.0179 3.8 493
  52.0298 0.6 77
  53.0022 0.7 90
  53.0125 0.5 64
  53.0386 0.6 77
  54.0342 3.4 441
  55.0415 0.7 90
  61.0069 1.7 220
  62.0152 2.9 376
  63.0227 7.3 947
  64.0183 3.2 415
  64.0317 0.5 64
  65.038 4.1 531
  66.0334 0.8 103
  66.0463 0.5 64
  67.0283 0.7 90
  67.0405 0.7 90
  68.0237 0.6 77
  74.0147 3.9 505
  75.0094 1.5 194
  75.0225 5.5 713
  76.0168 3.6 467
  76.0302 0.7 90
  77.0386 3.8 493
  78.0334 1.8 233
  79.0292 0.6 77
  80.0483 0.8 103
  81.0448 0.8 103
  87.0249 0.7 90
  88.0173 0.9 116
  88.0325 0.5 64
  89.0377 3 389
  90.0329 2 259
  91.0299 0.7 90
  91.0402 0.5 64
  92.0483 1 129
  98.0136 0.7 90
  99.0091 0.4 51
  100.0187 0.8 103
  101.0286 0.6 77
  102.0331 1.6 207
  103.0292 0.8 103
  104.0486 0.4 51
  105.0455 0.8 103
  114.0334 0.8 103
  117.0445 0.9 116
  118.0391 1.4 181
//