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
//