ACCESSION: MSBNK-Eawag-EQ01154303
RECORD_TITLE: 3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11543

CH$NAME: 3-Desmethyltrimethoprim
CH$NAME: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆N₄O₃
CH$EXACT_MASS: 276.1222404
CH$SMILES: COC1=CC(=CC(=C1OC)O)CC2=CN=C(N=C2N)N
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: CHEBI 186190
CH$LINK: PUBCHEM CID:12849769
CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11217076

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-304
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.604 min

MS$FOCUSED_ION: BASE_PEAK 277.1292
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-03fr-0090000000-c71234d45f25319c7ed6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0665 C5H7N4+ 1 123.0665 -0.17
  167.07 C9H11O3+ 1 167.0703 -1.77
  216.1005 C11H12N4O+ 1 216.1006 -0.45
  232.0959 C11H12N4O2+ 2 232.0955 1.98
  233.1034 C11H13N4O2+ 1 233.1033 0.61
  243.0878 C12H11N4O2+ 1 243.0877 0.75
  244.0958 C12H12N4O2+ 1 244.0955 1.39
  245.1029 C12H13N4O2+ 1 245.1033 -1.47
  247.0819 C11H11N4O3+ 1 247.0826 -2.51
  261.0983 C12H13N4O3+ 1 261.0982 0.3
  262.1062 C12H14N4O3+ 1 262.106 0.48
  277.1296 C13H17N4O3+ 1 277.1295 0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.0665 11992310 208
  167.07 2037890.2 35
  216.1005 5358644.5 93
  232.0959 1936091.9 33
  233.1034 5264846 91
  243.0878 1004559.9 17
  244.0958 6696417.5 116
  245.1029 733148.1 12
  247.0819 2458917.2 42
  261.0983 43705376 760
  262.1062 54045504 940
  277.1296 57423760 999
//