ACCESSION: MSBNK-BAFG-CSL23111012835
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-016u-6900000000-dfb3c8b94b714e5137ef
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  39.0226 1.1 55
  41.0256 2.2 111
  43.0287 5.3 267
  50.0155 1.4 70
  51.0225 4.3 216
  52.0178 3.5 176
  53.0119 0.5 25
  53.0259 0.4 20
  53.0388 0.6 30
  54.0336 9.1 459
  55.0414 1.2 60
  62.0145 0.8 40
  63.023 4.6 232
  64.0179 0.8 40
  64.031 0.7 35
  65.0385 6.5 327
  66.0209 0.5 25
  66.0335 0.7 35
  66.0463 1.6 80
  67.029 0.9 45
  67.0406 0.6 30
  67.054 0.8 40
  68.0251 0.6 30
  68.0371 3.8 191
  68.9966 1.2 60
  69.0442 1.1 55
  74.015 1.1 55
  75.0225 5.4 272
  76.0182 1.4 70
  76.0303 1.5 75
  77.0384 19.8 999
  78.0334 4.9 247
  79.0279 2.6 131
  79.0406 1.1 55
  79.0538 1.6 80
  80.0381 1.1 55
  80.0502 2.5 126
  81.0445 12.4 625
  82.0407 0.4 20
  82.0525 0.7 35
  83.0478 2.6 131
  88.0169 0.7 35
  88.0306 0.5 25
  89.0385 12 605
  90.0342 9.2 464
  91.0298 1.3 65
  91.053 7.5 378
  92.0494 5 252
  93.0557 3 151
  94.0464 1.8 90
  94.0649 1.9 95
  95.0556 0.9 45
  96.0549 2.2 111
  97.0648 0.6 30
  99.025 0.4 20
  100.029 0.5 25
  101.0389 3.3 166
  102.0344 8.6 433
  103.0403 2.6 131
  103.0547 3.3 166
  104.0497 6.1 307
  105.0316 0.8 40
  105.0438 4.6 232
  106.0383 0.9 45
  106.06 1.7 85
  107.0563 4 201
  108.0551 1.7 85
  109.0504 3.6 181
  110.0586 1.5 75
  111.0678 0.6 30
  113.0379 2.1 105
  114.033 5.1 257
  115.0536 9.3 469
  116.0505 6.4 322
  117.0452 12.5 630
  118.0407 11.9 600
  119.0597 5.7 287
  120.0428 0.8 40
  120.0551 2.7 136
  121.0289 0.5 25
  123.0663 2.3 116
  124.0731 1.1 55
  126.0376 1.5 75
  127.041 2.3 116
  128.0488 4.1 206
  129.0455 4.3 216
  130.0388 3.7 186
  130.0629 1.9 95
  131.0602 4.1 206
  132.0541 2.3 116
  133.0277 0.7 35
  133.0557 1.2 60
  133.0733 0.6 30
  134.0705 2.7 136
  135.0668 8.2 413
  140.0512 3.5 176
  141.0455 1.7 85
  141.0624 0.5 25
  142.0519 2.8 141
  143.0345 0.5 25
  143.0592 1.9 95
  144.0555 18.2 918
  145.039 0.8 40
  145.0734 1 50
  146.0675 2 100
  147.0666 3.7 186
  148.0764 1.1 55
  149.0839 1.2 60
  153.046 1.2 60
  154.0367 0.8 40
  155.0635 1.9 95
  156.0524 1.7 85
  157.0612 0.8 40
  158.071 1 50
  159.0545 0.5 25
  159.0679 0.5 25
  160.0731 1 50
  161.0818 10.8 544
  162.0547 0.6 30
  167.0477 0.4 20
  168.0551 0.9 45
  170.0693 1.3 65
  171.0617 1.5 75
  172.0405 0.4 20
  172.0758 0.6 30
  175.0589 0.6 30
  182.0697 0.5 25
  183.0635 0.4 20
  184.078 0.9 45
  185.0812 1.8 90
  186.0658 0.6 30
  189.0757 0.5 25
  213.0771 0.5 25
//