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
//