MassBank Record: MSBNK-Eawag-EQ01154302
ACCESSION: MSBNK-Eawag-EQ01154302
RECORD_TITLE: 3-Desmethyltrimethoprim; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-004i-0090000000-433b600db395fb406783
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0669 C5H7N4+ 1 123.0665 3.24
244.096 C12H12N4O2+ 1 244.0955 2.14
261.0983 C12H13N4O3+ 1 261.0982 0.3
262.1061 C12H14N4O3+ 1 262.106 0.13
277.1294 C13H17N4O3+ 1 277.1295 -0.3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
123.0669 3122940.5 16
244.096 449398.2 2
261.0983 2682956.8 13
262.1061 17839020 91
277.1294 194369168 999
//
system version 2.2.8-SNAPSHOT