ACCESSION: MSBNK-BAFG-CSL2311107225
RECORD_TITLE: 4-Desmethyl-trimethoprim; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0ufr-9000000000-3ab3a1c0eacd1d3d5135
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.035 0.6 161
  43.0369 1.2 323
  43.0466 0.8 216
  51.0286 3.7 999
  52.0222 2 539
  54.0377 0.6 161
  54.0478 0.6 161
  63.0361 0.5 134
  65.0419 1.4 377
  74.0183 1.8 485
  75.0278 1.2 323
  76.0191 0.6 161
  76.0284 1 269
  77.0397 1.2 323
  77.0514 0.8 216
  78.0372 0.9 242
  80.0484 0.6 161
  89.0408 0.7 188
  93.0488 0.5 134
  103.0282 0.4 108
  105.04 0.5 134
  116.051 0.4 108
//
