ACCESSION: MSBNK-BAFG-CSL23111012837
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016u-9700000000-d67d577300157f758708
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  38.0165 0.4 27
  39.0229 1.3 87
  41.0258 1.5 101
  42.0342 0.4 27
  43.0291 3.6 242
  50.0147 1.4 94
  51.0229 4.3 290
  52.018 2.9 195
  52.0298 0.4 27
  53.0024 0.4 27
  53.014 0.5 33
  53.0388 0.9 60
  54.0337 5.5 371
  55.0423 0.9 60
  61.007 0.4 27
  62.0155 1.3 87
  63.0229 5.2 351
  64.0184 1.3 87
  64.0306 0.5 33
  65.0387 6.4 432
  66.0342 0.8 54
  66.0469 1.2 80
  67.0293 0.7 47
  67.0419 0.8 54
  68.0232 0.9 60
  68.0368 1.6 108
  68.9976 0.8 54
  69.0467 0.7 47
  74.0157 1.8 121
  75.0229 5.7 384
  76.0177 3 202
  76.0302 2.2 148
  77.039 14.8 999
  78.0336 3.6 242
  78.0457 0.8 54
  79.0296 1.8 121
  79.0416 0.6 40
  79.0541 0.7 47
  80.0366 0.6 40
  80.0496 2.5 168
  81.0448 6 404
  83.0489 1.2 80
  86.0147 0.5 33
  87.023 0.6 40
  88.0179 0.8 54
  88.0304 0.7 47
  89.0384 9.7 654
  90.034 7.9 533
  91.0287 1.6 108
  91.0422 2.2 148
  91.0538 3.4 229
  92.0351 0.5 33
  92.0494 3.6 242
  93.0458 0.8 54
  93.0576 1.2 80
  94.0463 1.4 94
  94.0659 0.6 40
  95.0613 0.5 33
  96.0563 1.1 74
  99.0224 0.4 27
  100.0205 0.6 40
  101.0383 2.4 161
  102.0344 7.3 492
  103.0295 1 67
  103.0414 1.1 74
  103.0544 1.6 108
  104.0496 3.4 229
  105.0454 3.4 229
  106.0414 0.5 33
  106.0518 0.6 40
  106.0631 0.4 27
  107.0465 0.6 40
  107.0608 1 67
  108.0552 1.6 108
  109.0508 1.3 87
  110.0593 0.6 40
  113.0396 1.3 87
  114.0338 4.5 303
  115.0432 1.8 121
  115.0554 3.6 242
  116.049 3.6 242
  117.0455 9.7 654
  118.0409 7.6 513
  118.0654 0.5 33
  119.0592 2.7 182
  120.0553 2.4 161
  123.0668 1.1 74
  126.0375 1.1 74
  127.0441 0.9 60
  128.0515 2.6 175
  129.0459 2.5 168
  130.0406 1.8 121
  130.0656 1.1 74
  131.0571 2.3 155
  132.0549 1.3 87
  133.0724 0.4 27
  134.071 1.1 74
  135.0662 3.2 216
  140.0489 1.7 114
  141.0459 1.5 101
  142.0535 1 67
  143.064 0.9 60
  144.0561 7.8 526
  146.0666 0.6 40
  147.0681 1.9 128
  149.084 0.5 33
  153.0498 0.5 33
  154.0363 0.5 33
  155.06 0.6 40
  156.051 0.4 27
  161.083 3.5 236
  173.0894 0.5 33
  185.0809 1 67
//