ACCESSION: MSBNK-BAFG-CSL2311107223
RECORD_TITLE: 4-Desmethyl-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$NAME: 4-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 21253-58-7
CH$LINK: INCHIKEY HPOCGNHBIFZCAN-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 4.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
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: splash10-0fus-9700000000-15298a51850ec71697b1
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  41.0398 0.6 51
  43.0369 2 172
  51.028 2.5 215
  52.0264 1.5 129
  53.0087 0.5 43
  54.0398 6.2 533
  63.0388 0.5 43
  65.0414 2.9 249
  66.0508 0.6 51
  67.0464 0.7 60
  68.0436 1.4 120
  69.0527 0.6 51
  74.0195 0.5 43
  75.027 1.7 146
  76.0215 0.5 43
  76.0328 0.6 51
  77.0282 0.7 60
  77.0418 10.4 895
  77.063 0.6 51
  78.0364 1.3 111
  78.0473 0.4 34
  79.0311 1.2 103
  79.0471 1.6 137
  80.0521 1 86
  81.0471 11.6 999
  81.0742 0.5 43
  82.0512 0.6 51
  83.0518 0.9 77
  89.0399 4.9 421
  90.0351 0.5 43
  90.0449 0.8 68
  91.0553 1.3 111
  92.049 1.5 129
  93.0584 0.7 60
  94.0536 2.2 189
  94.0652 2 172
  96.0566 1 86
  101.0382 1.9 163
  102.0345 2.3 198
  102.046 0.7 60
  103.0317 1.1 94
  103.0541 1.2 103
  104.0375 1.7 146
  104.0492 2.2 189
  105.045 1.3 111
  105.0545 0.8 68
  106.04 1 86
  106.0513 1 86
  106.0653 0.7 60
  107.0597 0.8 68
  108.0515 0.6 51
  109.0507 1.2 103
  114.0344 1.4 120
  115.0405 0.6 51
  116.0494 3 258
  117.0541 1.9 163
  118.0501 0.4 34
  118.0639 1 86
  119.0587 1.3 111
  119.0718 0.4 34
  120.0391 0.5 43
  120.055 3 258
  121.025 0.5 43
  123.046 0.6 51
  123.0656 1 86
  127.0407 0.5 43
  128.05 2.1 180
  129.0438 1.6 137
  130.0376 1.2 103
  131.0601 1.6 137
  132.0428 0.4 34
  132.0554 0.6 51
  132.0657 0.4 34
  141.0437 0.7 60
  142.0514 0.8 68
  143.0604 1 86
  144.0512 1.2 103
  145.0713 0.6 51
  146.0665 0.6 51
  147.0645 6.2 533
  148.0393 0.4 34
  148.0746 1.8 155
  149.0268 0.5 43
  153.0432 0.5 43
  156.0526 0.5 43
  161.08 1.1 94
  173.0798 0.7 60
  185.0829 0.4 34
//
