ACCESSION: MSBNK-Eawag-EQ01154403
RECORD_TITLE: 4-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 11544

CH$NAME: 4-Desmethyltrimethoprim
CH$NAME: 4-((2,4-Diaminopyrimidin-5-yl)methyl)-2,6-dimethoxyphenol
CH$NAME: 4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆N₄O₃
CH$EXACT_MASS: 276.1222404
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$LINK: PUBCHEM CID:10423570
CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8598998

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 2.197 min

MS$FOCUSED_ION: BASE_PEAK 277.1293
MS$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$SPLASH: splash10-01t9-0190000000-d8cf021fbf73325a467e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0444 C4H5N2+ 1 81.0447 -4.47
  111.0661 C4H7N4+ 1 111.0665 -3.77
  123.0665 C5H7N4+ 1 123.0665 -0.11
  167.0703 C9H11O3+ 1 167.0703 0.06
  216.1009 C11H12N4O+ 2 216.1006 1.74
  232.0956 C11H12N4O2+ 1 232.0955 0.73
  233.1032 C11H13N4O2+ 1 233.1033 -0.44
  244.0961 C12H12N4O2+ 1 244.0955 2.57
  245.1027 C12H13N4O2+ 1 245.1033 -2.28
  247.0824 C11H11N4O3+ 1 247.0826 -0.78
  261.0984 C12H13N4O3+ 1 261.0982 0.65
  262.1061 C12H14N4O3+ 1 262.106 0.37
  277.1296 C13H17N4O3+ 1 277.1295 0.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0444 334308.2 10
  111.0661 312326.1 9
  123.0665 13769684 421
  167.0703 503789.2 15
  216.1009 2129386 65
  232.0956 989079.3 30
  233.1032 1778345.6 54
  244.0961 790899.2 24
  245.1027 343544.6 10
  247.0824 1061307.6 32
  261.0984 15896352 486
  262.1061 14392550 440
  277.1296 32619402 999
//