ACCESSION: MSBNK-Eawag-EQ01153702
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; 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 11537

CH$NAME: 3-Hydroxymethylmefenamic acid
CH$NAME: 3-Hydroxymethyl Mefenamic Acid
CH$NAME: 2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅NO₃
CH$EXACT_MASS: 257.1051933
CH$SMILES: CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O)CO
CH$IUPAC: InChI=1S/C15H15NO3/c1-10-11(9-17)5-4-8-13(10)16-14-7-3-2-6-12(14)15(18)19/h2-8,16-17H,9H2,1H3,(H,18,19)
CH$LINK: PUBCHEM CID:610738
CH$LINK: INCHIKEY QBONJEHEDCBRMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 530914

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-284
AC$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 8.513 min

MS$FOCUSED_ION: BASE_PEAK 258.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 258.1125
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$SPLASH: splash10-006x-0090000000-6fdc89a099739c6927a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0815 C13H10N+ 1 180.0808 4.13
  181.0883 C13H11N+ 1 181.0886 -1.86
  194.0962 C14H12N+ 1 194.0964 -1.21
  195.1038 C14H13N+ 1 195.1043 -2.44
  196.112 C14H14N+ 1 196.1121 -0.55
  207.0672 C14H9NO+ 1 207.0679 -3.21
  210.0911 C14H12NO+ 1 210.0913 -1.12
  222.0912 C15H12NO+ 1 222.0913 -0.52
  228.103 C14H14NO2+ 1 228.1019 4.81
  240.1018 C15H14NO2+ 1 240.1019 -0.64
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  180.0815 197235.4 4
  181.0883 290984.9 6
  194.0962 691994.5 16
  195.1038 802491 19
  196.112 2062236.2 49
  207.0672 165736.7 3
  210.0911 8923658 212
  222.0912 35288200 839
  228.103 133157.7 3
  240.1018 41988860 999
//