ACCESSION: MSBNK-BAFG-CSL23111012831
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01x0-0890000000-3b7ac9088c26cbc24822
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  54.034 1.7 20
  60.0557 1.3 15
  68.0371 5 61
  77.0381 1.2 14
  81.0451 28 343
  83.0474 3.9 47
  91.0538 2.1 25
  94.0642 1 12
  95.0502 1.4 17
  106.0406 2.8 34
  107.0483 2.8 34
  109.0512 3.9 47
  110.0592 46.4 569
  111.0663 11.9 146
  115.0545 2.7 33
  116.0501 1.2 14
  119.05 2.5 30
  120.0562 1.9 23
  121.0764 1.4 17
  123.0668 81.4 999
  124.0751 7.2 88
  128.0496 2.4 29
  130.0661 1.1 13
  131.057 2.8 34
  132.0427 1.6 19
  135.0454 1.1 13
  135.0676 3.9 47
  137.0601 6.2 76
  140.0498 1.3 15
  142.0646 4.4 54
  143.0606 1.8 22
  144.0591 0.9 11
  145.0766 3.6 44
  146.0692 6.9 84
  147.0454 1.5 18
  147.0667 2.1 25
  148.0541 2.5 30
  148.0743 2.8 34
  149.0257 1.8 22
  149.074 11.4 139
  151.0393 7.7 94
  153.0489 0.9 11
  155.0603 1.1 13
  156.0449 3.3 40
  157.0776 2 24
  158.0614 3 36
  159.0903 2.9 35
  160.0795 2.2 27
  161.0827 16.2 198
  162.0916 9.7 119
  163.0981 1.3 15
  165.0561 2.3 28
  167.0603 1.2 14
  169.0726 1.2 14
  170.0654 7.2 88
  171.0584 1.6 19
  172.0422 1.5 18
  172.0759 2.9 35
  173.051 1.1 13
  173.0803 5.4 66
  174.0657 18.9 231
  175.0403 0.9 11
  175.0604 3.2 39
  175.0992 4 49
  176.0711 2.7 33
  181.0869 1.7 20
  182.073 1.9 23
  184.0878 4.5 55
  185.08 5.4 66
  186.0583 3.6 44
  186.0886 3.6 44
  187.0974 26.2 321
  188.0779 1.6 19
  188.1048 1 12
  189.0759 6.3 77
  190.0866 9.7 119
  191.092 6.6 80
  197.0824 1.6 19
  198.0661 3.5 42
  199.0982 8.6 105
  200.0335 1 12
  200.0743 1.6 19
  200.1065 2.4 29
  201.0803 2.7 33
  201.1141 32 392
  202.0506 1.3 15
  202.0883 1.2 14
  202.1217 2.5 30
  203.0934 7.8 95
  204.0964 1.3 15
  205.1081 1.3 15
  211.0977 3 36
  212.0821 2.5 30
  212.0988 1 12
  213.0787 5 61
  213.1141 1.6 19
  214.0623 1.2 14
  214.0865 4.1 50
  215.0628 1.7 20
  215.0942 10 122
  216.0784 3.8 46
  216.1024 2.1 25
  217.0658 3.8 46
  217.1083 3.5 42
  218.0798 2.1 25
  219.0777 1.6 19
  227.0951 3.2 39
  228.1041 2.7 33
  229.1102 50.9 624
  230.0901 1.9 23
  230.1169 12 147
  231.0888 20.5 251
  232.0966 42.4 520
  233.1042 37.7 462
  239.0953 1.7 20
  242.0649 3.6 44
  243.0898 3.3 40
  244.074 1.1 13
  245.0707 1 12
  245.1055 29 355
  246.1136 1 12
  247.1181 3.9 47
  255.0908 1.6 19
  257.1042 44.8 549
  259.0832 14 171
  259.1209 0.9 11
  261.0999 38.9 477
  275.1155 26.5 325
//