ACCESSION: MSBNK-BAFG-CSL23111012832
RECORD_TITLE: Trimethoprim; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-03e9-2910000000-010b3eab55f4ed06b898
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  41.0261 1.9 49
  43.0294 3.2 83
  51.0227 0.6 15
  52.0181 1.2 31
  54.0339 5.8 152
  55.0181 0.7 18
  55.0412 0.4 10
  60.0564 0.5 13
  63.0238 0.5 13
  65.0386 2 52
  66.048 0.5 13
  67.0301 0.4 10
  67.0541 1.3 34
  68.0371 7.8 204
  68.9965 1 26
  69.0448 1.4 36
  77.0385 7.1 186
  78.0348 0.7 18
  79.0291 1.7 44
  79.0528 1.5 39
  80.0332 0.5 13
  80.0501 0.8 20
  81.0449 33.4 875
  82.0517 0.7 18
  83.0473 5.5 144
  89.0387 2.4 62
  90.0345 0.5 13
  90.0465 0.4 10
  91.0546 5.2 136
  92.0492 1.5 39
  93.0326 0.6 15
  93.056 1 26
  94.0399 1.3 34
  94.0646 2.1 55
  95.0505 1.2 31
  96.0557 1.8 47
  97.0628 1.1 28
  101.0384 1.8 47
  102.0333 2.1 55
  103.0534 3.4 89
  104.0489 5 131
  105.038 3.8 99
  105.068 0.6 15
  106.0398 4.7 123
  106.0639 1.7 44
  107.0506 3.6 94
  108.0552 1 26
  109.0513 6 157
  110.0589 18.3 479
  111.0659 2.7 70
  113.0392 0.5 13
  114.0335 0.8 20
  115.0546 11.5 301
  116.0496 6 157
  117.0504 5.3 138
  117.0708 0.4 10
  118.0517 2.5 65
  118.0643 2.8 73
  119.0595 7.1 186
  120.0564 1.9 49
  121.0292 0.7 18
  121.0763 3.9 102
  122.0352 0.5 13
  122.0624 0.9 23
  123.0449 1.8 47
  123.0667 25.7 673
  124.0756 5.1 133
  126.0336 0.6 15
  127.0444 0.8 20
  128.0499 6.1 159
  129.0439 4.9 128
  130.0388 1.2 31
  130.0656 4.6 120
  131.0596 8.4 220
  132.0463 3.4 89
  132.079 2.6 68
  133.0309 0.8 20
  133.063 3.4 89
  134.0496 0.6 15
  134.0598 0.5 13
  134.0698 1.4 36
  135.0457 1.2 31
  135.0663 11.4 298
  137.0594 1.5 39
  139.0416 0.5 13
  140.0498 5.6 146
  141.0512 1.7 44
  142.0636 6.3 165
  143.0597 3.8 99
  143.0743 0.9 23
  144.0554 11.4 298
  145.0755 5.7 149
  146.0701 11 288
  147.0494 1.9 49
  147.0663 5.8 152
  148.0519 1.1 28
  148.0736 5.1 133
  149.0221 1.2 31
  149.0779 6.9 180
  152.0452 0.8 20
  153.0445 1.6 41
  154.0311 0.5 13
  155.06 2.2 57
  156.0448 4.1 107
  157.036 0.9 23
  157.0761 2.7 70
  158.0671 4.3 112
  159.0536 2.7 70
  159.0926 1.9 49
  160.0472 0.5 13
  160.0776 3.4 89
  161.0829 38.1 999
  162.055 0.9 23
  162.0911 5.8 152
  163.0957 1.2 31
  166.0506 0.5 13
  167.0582 2 52
  168.0453 0.4 10
  168.0599 2.1 55
  169.0589 0.9 23
  169.0748 1.1 28
  170.0668 6.5 170
  171.0593 3.7 97
  172.0437 2.6 68
  172.076 3.1 81
  173.0253 0.7 18
  173.0532 1.5 39
  173.082 5.3 138
  174.066 3.8 99
  174.092 0.7 18
  175.0602 4.1 107
  175.0994 4.1 107
  176.0688 1.6 41
  180.0552 0.8 20
  181.0667 0.6 15
  182.073 1.7 44
  183.0682 1.8 47
  184.0417 0.5 13
  184.0856 4.2 110
  185.0822 7.7 201
  186.0655 2.2 57
  186.0879 2.8 73
  187.0513 0.7 18
  187.0976 7.7 201
  188.0648 0.8 20
  189.0723 7.5 196
  190.0467 0.5 13
  190.0845 2 52
  191.0918 0.9 23
  194.0697 0.5 13
  196.0463 0.5 13
  197.0753 1.3 34
  197.0886 0.8 20
  198.0704 1.3 34
  198.0884 1 26
  199.0643 1.2 31
  199.0988 3.2 83
  200.0692 1.2 31
  200.1045 0.5 13
  201.077 2.1 55
  201.1124 2.8 73
  202.0892 0.4 10
  203.094 4.3 112
  204.086 0.7 18
  211.0988 1.3 34
  212.0881 0.6 15
  213.0795 2.6 68
  214.0621 1.5 39
  214.0818 1.1 28
  215.0866 1.5 39
  215.0993 1.2 31
  217.0678 1.1 28
  218.0676 0.4 10
  227.0933 1.8 47
  228.1042 0.4 10
  229.0732 1.8 47
  229.1114 2.3 60
  230.0802 1.4 36
  231.0876 12.8 335
  232.0984 1.4 36
  233.1028 0.9 23
  239.0981 0.9 23
  243.0884 1 26
  245.108 0.7 18
  257.1018 0.8 20
//