ACCESSION: MSBNK-BAFG-CSL23111012836
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-02al-3900000000-064fda9389eb7c3d9487
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  41.0259 2.4 55
  43.0291 3.7 85
  50.0153 0.6 13
  51.0232 1.2 27
  52.018 2.4 55
  53.0391 0.6 13
  54.0339 9.1 211
  55.0178 0.7 16
  55.0419 0.8 18
  60.0567 0.5 11
  63.0224 1.8 41
  64.0308 0.5 11
  65.0387 5.2 120
  66.0458 0.7 16
  67.0287 0.9 20
  67.0421 0.4 9
  67.0546 1.3 30
  68.037 8.3 192
  68.9978 1.5 34
  69.0446 1.8 41
  75.0229 1.3 30
  76.0304 0.6 13
  77.0389 15.8 367
  78.0334 1.4 32
  78.0466 0.9 20
  79.0294 3.1 72
  79.0537 3 69
  80.0372 1 23
  80.0504 1.9 44
  81.0451 33.3 773
  82.0398 0.5 11
  82.0528 1.4 32
  83.0479 6 139
  88.0317 0.7 16
  89.0388 7.3 169
  90.0335 2.4 55
  90.0449 0.9 20
  91.0547 8.5 197
  92.0494 3.7 85
  93.0347 0.7 16
  93.0454 0.7 16
  93.057 1.8 41
  94.0403 1.4 32
  94.065 3 69
  95.049 1.1 25
  96.0562 2.5 58
  97.0629 0.9 20
  101.0392 3 69
  102.0342 5 116
  103.0543 7.4 171
  104.0358 0.6 13
  104.0491 7 162
  105.0407 6.4 148
  105.0689 0.6 13
  106.041 5.2 120
  106.0655 1 23
  107.0487 3.8 88
  107.0607 2.5 58
  108.0558 1.7 39
  109.0518 6.4 148
  110.0593 10.8 250
  111.066 1.5 34
  113.0378 1.2 27
  114.0353 1.9 44
  114.0472 0.7 16
  115.0548 16 371
  116.0499 10 232
  117.0504 11 255
  118.0469 11.7 271
  119.0608 9.2 213
  120.0566 3.9 90
  121.0279 0.9 20
  121.0497 0.5 11
  121.0761 1.9 44
  122.0609 0.8 18
  123.0451 1.4 32
  123.0666 13 302
  124.0743 3.2 74
  126.0336 0.9 20
  127.043 1.8 41
  127.0542 0.5 11
  128.0504 8.7 202
  129.0466 6.9 160
  130.0425 3.5 81
  130.0647 4.6 106
  131.059 10.9 253
  132.0483 5.5 127
  132.0782 1.1 25
  133.0289 1.1 25
  133.0612 1.7 39
  133.0763 1.2 27
  134.0494 0.6 13
  134.0694 3.4 78
  135.0455 0.8 18
  135.0672 17.7 411
  137.0596 1 23
  140.0507 9.3 216
  141.0471 2.9 67
  142.0565 6.9 160
  143.0457 1.5 34
  143.0602 4.7 109
  144.056 22.8 529
  145.0329 0.6 13
  145.0544 1.2 27
  145.0731 4 92
  146.0691 8.6 199
  147.0652 9.5 220
  148.0748 4.7 109
  149.0808 5.5 127
  152.0505 1 23
  153.0452 1.9 44
  154.0371 1.3 30
  155.061 2.9 67
  156.0474 4.4 102
  157.0379 0.9 20
  157.0774 2.6 60
  158.0724 3.1 72
  159.0395 0.6 13
  159.0631 2.5 58
  159.0862 1 23
  160.0761 2.5 58
  161.0822 43 999
  162.0564 1.3 30
  162.0894 2.1 48
  166.0518 0.6 13
  167.0594 2.4 55
  168.0575 2 46
  169.0413 1.1 25
  169.0717 0.9 20
  170.0704 4.1 95
  171.0613 3.6 83
  172.0434 3.4 78
  172.0732 2.8 65
  173.0492 0.7 16
  173.0833 4.1 95
  174.0656 1.6 37
  174.0883 0.8 18
  175.0635 3.3 76
  175.1 3.8 88
  176.0663 1.2 27
  180.0595 0.9 20
  182.0727 1.4 32
  183.0558 0.6 13
  183.0715 0.5 11
  184.0769 3 69
  185.0831 8 185
  186.0422 0.5 11
  186.0664 2.6 60
  186.0908 1.5 34
  187.0557 1.2 27
  187.0967 3.8 88
  189.0755 4.3 99
  194.0638 0.5 11
  196.0707 0.5 11
  197.0831 1.2 27
  198.0659 0.9 20
  198.0956 0.8 18
  199.0637 0.8 18
  199.0984 2.3 53
  200.0715 0.8 18
  201.0722 0.8 18
  201.0874 0.5 11
  203.0942 2.3 53
  211.0961 0.5 11
  213.0605 0.6 13
  213.0796 1.8 41
  214.0601 1.3 30
  214.0842 0.7 16
  215.0925 1 23
  217.0688 0.6 13
  227.0937 1 23
  229.0708 1.2 27
  230.0793 1.7 39
  231.0864 4.1 95
//