ACCESSION: MSBNK-BAFG-CSL2311107228
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0fb9-9500000000-ce2cca20d5cf89c7865f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  43.0375 1.5 149
  52.0223 1.3 129
  53.0436 0.5 49
  54.0407 4.4 439
  64.0343 0.4 39
  65.0434 2.7 269
  67.0455 0.5 49
  67.058 0.7 69
  68.0437 0.7 69
  74.0178 0.6 59
  75.0247 1.1 109
  75.0328 0.4 39
  76.0247 1 99
  77.0274 0.4 39
  77.0407 10 999
  77.0739 0.4 39
  78.0375 1.3 129
  78.0499 0.8 79
  79.0306 1.1 109
  79.0491 1.8 179
  80.054 0.7 69
  81.0452 5.4 539
  89.0404 2.8 279
  90.0351 1.3 129
  91.0551 1 99
  92.0497 1.1 109
  93.0467 1.1 109
  93.0591 0.5 49
  94.0532 1.7 169
  94.0653 0.7 69
  101.0391 1.2 119
  102.0347 2.1 209
  103.0416 0.9 89
  104.0364 0.5 49
  104.0485 1.6 159
  105.0436 2.1 209
  106.0444 0.5 49
  106.0586 0.8 79
  109.0518 0.6 59
  114.033 1.6 159
  116.0487 1 99
  117.0547 0.7 69
  118.0672 0.6 59
  119.0587 0.7 69
  120.0547 2.2 219
  123.0422 0.4 39
  123.0672 0.7 69
  127.0427 0.4 39
  128.049 0.7 69
  129.0434 1 99
  130.0376 0.7 69
  131.0615 0.6 59
  132.0494 0.7 69
  141.0488 0.6 59
  143.0596 0.4 39
  144.051 0.6 59
  147.0678 1.8 179
  156.0517 0.6 59
  159.0641 0.4 39
//
