ACCESSION: MSBNK-BAFG-CSL2311108459
RECORD_TITLE: 3-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$NAME: 3-Desmethyl-trimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H16N4O3
CH$EXACT_MASS: 276.1222
CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
CH$LINK: CAS 27653-69-6
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-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 5.021 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: splash10-0fb9-9000000000-db20af0be114127bf6fa
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.0422 0.9 209
  43.0412 2.8 650
  52.0284 4.3 999
  53.0133 1.2 278
  54.0432 2.1 487
  65.045 1.5 348
  67.0468 0.4 92
  68.0327 0.5 116
  74.0207 3 696
  75.0133 0.6 139
  75.0282 3.4 789
  76.0241 3.2 743
  77.0309 0.4 92
  77.0431 3.9 906
  78.0393 1.4 325
  79.0362 0.6 139
  80.0536 0.7 162
  81.0525 0.7 162
  88.021 1 232
  89.0419 1.3 302
  90.0352 0.6 139
  91.0525 0.4 92
  93.0498 0.8 185
  98.0189 0.6 139
  99.0104 0.5 116
  100.0188 0.7 162
  103.0326 0.6 139
  104.0461 0.4 92
  105.0464 0.7 162
  114.038 0.6 139
  120.0567 0.8 185
//
