ACCESSION: MSBNK-BAFG-CSL23111012826
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-01x0-1930000000-878c133bbf7b40b46487
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  43.0292 2 28
  54.0335 4.4 63
  60.0556 1 14
  65.0385 1.9 27
  67.0552 1.4 20
  68.0369 8.6 123
  68.9969 0.8 11
  69.0459 0.9 12
  77.038 3.8 54
  79.0296 1.5 21
  79.0544 1.2 17
  81.045 44.9 646
  82.0523 0.9 12
  83.0478 6.7 96
  89.0379 1.5 21
  91.0551 5.1 73
  92.0499 0.8 11
  94.0425 1.1 15
  94.065 1.4 20
  95.0491 2.1 30
  96.0564 1.8 25
  97.063 0.8 11
  101.0387 0.9 12
  103.0543 2.1 30
  104.0499 3 43
  105.0329 0.8 11
  106.0402 4.8 69
  106.0656 1.3 18
  107.0487 4.8 69
  108.0558 0.9 12
  109.0514 7.6 109
  110.059 38.7 557
  111.0671 7.5 107
  115.0545 9.1 130
  116.0499 4.2 60
  117.0469 1.3 18
  117.058 2.7 38
  118.0606 2.9 41
  119.0577 5.2 74
  120.0549 2 28
  121.0283 1 14
  121.0759 4 57
  123.0666 69.4 999
  124.0743 9.5 136
  128.0488 6.4 92
  129.0452 3 43
  130.0653 5 71
  131.0593 9.2 132
  132.0443 3.8 54
  132.0792 2.2 31
  133.0608 0.7 10
  133.0727 2.1 30
  134.0607 1.4 20
  135.0461 1.7 24
  135.0668 12.2 175
  137.0606 5 71
  140.05 4.5 64
  141.0473 1.1 15
  141.0594 0.7 10
  142.0657 8.2 118
  143.06 4.5 64
  144.0555 6.7 96
  145.0753 9.5 136
  146.0713 16.3 234
  147.0445 3.2 46
  147.0663 5.6 80
  148.0564 2.6 37
  148.0742 6.8 97
  149.0219 2.4 34
  149.0757 14.7 211
  151.0398 2.4 34
  152.0513 1 14
  153.0456 1.6 23
  155.0599 2.3 33
  156.0445 6.9 99
  157.0387 1.1 15
  157.0789 5.7 82
  158.0632 7 100
  159.0522 0.8 11
  159.0722 2.4 34
  159.0914 5 71
  160.0762 4.7 67
  161.0822 42.7 614
  162.0613 1.3 18
  162.0904 15 215
  163.098 2.5 35
  165.0547 1.4 20
  167.0603 2.6 37
  168.0533 2.1 30
  169.0678 1.7 24
  170.0673 11.3 162
  171.0619 3.6 51
  172.0418 3.8 54
  172.076 6.1 87
  173.0234 1 14
  173.0804 10.5 151
  174.0659 15.5 223
  175.0406 1.3 18
  175.0626 6 86
  175.0981 6.3 90
  176.0699 4 57
  181.0702 0.7 10
  182.072 2.7 38
  183.0548 1 14
  183.0786 1.4 20
  184.0845 8.2 118
  185.0826 11.3 162
  186.0632 3.7 53
  186.09 6.1 87
  187.0541 1.5 21
  187.0979 21.9 315
  188.0724 1.8 25
  188.1037 0.8 11
  189.0752 10.2 146
  190.0577 0.8 11
  190.0834 7.4 106
  191.0916 3.9 56
  194.0714 0.8 11
  196.0458 1.5 21
  197.0816 2.4 34
  198.0645 2.8 40
  198.0897 1.2 17
  199.0989 9.6 138
  200.0344 0.9 12
  200.0777 2.2 31
  200.1083 1.3 18
  201.0772 3.2 46
  201.1137 22.3 321
  202.0523 0.7 10
  202.0845 1 14
  203.0931 10 143
  204.0955 0.9 12
  205.1075 1.2 17
  211.0994 3.5 50
  212.0799 2.4 34
  213.0775 4.7 67
  214.0656 3.5 50
  214.0864 2.7 38
  215.0697 2.4 34
  215.0922 8.3 119
  216.079 1.8 25
  217.068 4 57
  218.08 0.9 12
  227.0916 2.6 37
  228.0969 2.5 35
  229.0723 1.4 20
  229.1094 22.4 322
  230.0783 1.1 15
  230.0914 0.9 12
  231.0884 33.3 479
  232.0949 18.8 270
  233.1045 11.1 159
  239.0912 1 14
  242.0541 1.3 18
  243.0877 2.8 40
  245.1049 9.7 139
  255.0882 1.8 25
  257.1023 9.2 132
  259.0851 4.4 63
  261.1001 3.8 54
  275.1145 2.6 37
//