ACCESSION: MSBNK-BAFG-CSL2311093883
RECORD_TITLE: 4-Hydroxytrimethoprim; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: 4-Hydroxytrimethoprim
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₄H₁₈N₄O₄
CH$EXACT_MASS: 306.1328
CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N
CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
CH$LINK: CAS 112678-48-5
CH$LINK: INCHIKEY FYJKTYLNKCUCLP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.43 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 307.1401
MS$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$SPLASH: splash10-0uxu-9000000000-abc894032fee382d19ce
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.0371 5.8 999
  44.0192 0.7 120
  51.0274 1.4 241
  52.0229 3.7 637
  52.0344 1.9 327
  53.0066 0.5 86
  54.038 0.8 137
  55.0227 0.7 120
  64.0359 0.5 86
  65.0425 1.5 258
  68.0274 0.9 155
  69.0109 1.5 258
  69.0461 0.6 103
  74.0192 0.4 68
  75.0253 0.5 86
  77.0413 2.5 430
  80.0156 0.5 86
  89.04 2.8 482
  102.0343 0.5 86
//