ACCESSION: MSBNK-BAFG-CSL23111012829
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-02ti-4900000000-2a16b39d1ba537105129
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  39.0235 0.7 31
  41.0262 1.9 86
  43.0291 4.1 186
  50.0157 0.5 22
  51.0226 2.5 113
  52.0185 2.5 113
  53.0138 0.5 22
  53.0388 0.5 22
  54.0339 8.1 367
  55.0182 0.4 18
  55.0412 0.7 31
  63.023 2.1 95
  64.0315 0.5 22
  65.0388 5.2 236
  66.0218 0.4 18
  66.0458 0.8 36
  67.0288 1 45
  67.0536 1.1 49
  68.0238 1.1 49
  68.0373 4.7 213
  68.9971 1.1 49
  69.0445 1 45
  74.0154 0.7 31
  75.0228 2.9 131
  76.0166 0.5 22
  76.0296 1.3 59
  77.0388 15.9 722
  78.0334 2.4 108
  78.0462 1.2 54
  79.029 2.4 108
  79.0408 0.5 22
  79.054 1.7 77
  80.0366 0.5 22
  80.0493 2.6 118
  81.0452 18.3 830
  82.0528 0.9 40
  83.0479 3.9 177
  88.0326 0.5 22
  89.0386 8.8 399
  90.034 5.2 236
  91.0278 0.6 27
  91.0402 1.2 54
  91.0538 6.1 276
  92.0496 4.5 204
  93.0567 2.4 108
  94.0426 1.6 72
  94.0649 1.9 86
  95.0508 0.5 22
  96.0562 2.2 99
  97.0619 0.7 31
  99.0235 0.5 22
  101.0394 3.8 172
  102.0341 6.6 299
  103.0287 0.9 40
  103.0404 1.7 77
  103.0547 3.4 154
  104.0497 7.4 336
  105.042 6.4 290
  106.0432 2.7 122
  106.0633 1.3 59
  107.0476 1.4 63
  107.0596 2.9 131
  108.0548 2 90
  109.0509 3.7 168
  110.059 3.3 149
  111.0674 0.6 27
  113.0403 2.4 108
  114.034 3 136
  115.0547 8.2 372
  116.0498 8.4 381
  117.0459 12.8 581
  118.0405 8.9 404
  118.0636 1.8 81
  119.0604 7 317
  120.0549 3.6 163
  121.0737 1 45
  122.0703 0.6 27
  123.0667 3.7 168
  124.0748 1.3 59
  126.0329 0.9 40
  127.0434 2.1 95
  128.0501 5.8 263
  129.0448 5.6 254
  130.0396 2.3 104
  130.0645 3.2 145
  131.0572 5.9 267
  132.0545 3.1 140
  133.0282 0.5 22
  133.0637 2.1 95
  134.0528 0.5 22
  134.0733 2.9 131
  135.0669 11.2 508
  139.0408 0.4 18
  140.0502 5.3 240
  141.0448 2.1 95
  142.0533 3.5 158
  143.0625 1.8 81
  144.0558 17.2 781
  145.0392 0.5 22
  145.0551 0.7 31
  145.0765 1.7 77
  146.0691 3.3 149
  147.0663 5.9 267
  148.0379 0.5 22
  148.0757 1.7 77
  149.0846 2 90
  153.0457 1.3 59
  154.041 0.5 22
  155.0604 2.5 113
  156.049 2.1 95
  157.0764 0.6 27
  158.0533 0.7 31
  158.0718 1.7 77
  159.0432 0.4 18
  159.0673 0.9 40
  160.0651 0.4 18
  160.0771 1.4 63
  161.0831 22 999
  162.0943 0.6 27
  167.056 0.5 22
  168.0571 1.9 86
  170.0705 1.7 77
  171.0572 1.7 77
  172.0497 1.8 81
  172.074 1.2 54
  173.0804 1 45
  175.0621 1.2 54
  175.0983 0.6 27
  176.0671 0.5 22
  184.052 0.5 22
  184.0767 0.9 40
  185.0818 3.1 140
  186.0359 0.4 18
  186.0684 0.6 27
  187.0477 0.6 27
  189.0766 1.5 68
  196.0563 0.6 27
  198.0925 0.5 22
  199.064 0.5 22
  201.0778 0.9 40
  203.0979 0.6 27
  213.0742 1 45
  229.0702 0.7 31
  231.0836 0.7 31
//