ACCESSION: MSBNK-Eawag-EQ01153703
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0190000000-f20739c569f89a162f2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0332 C7H5O+ 1 105.0335 -2.7
  179.073 C13H9N+ 1 179.073 0.05
  180.0807 C13H10N+ 1 180.0808 -0.44
  181.0886 C13H11N+ 1 181.0886 -0.18
  193.0889 C14H11N+ 1 193.0886 1.54
  194.0964 C14H12N+ 1 194.0964 -0.26
  195.1041 C14H13N+ 1 195.1043 -0.88
  196.112 C14H14N+ 1 196.1121 -0.47
  204.0808 C15H10N+ 1 204.0808 0.27
  207.0674 C14H9NO+ 1 207.0679 -2.03
  210.0911 C14H12NO+ 1 210.0913 -0.97
  222.0913 C15H12NO+ 1 222.0913 -0.31
  240.1019 C15H14NO2+ 1 240.1019 0.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  105.0332 386110.9 9
  179.073 519941.9 12
  180.0807 824117 19
  181.0886 1142355.1 26
  193.0889 266000.3 6
  194.0964 6607955 154
  195.1041 1442243.6 33
  196.112 1679923.5 39
  204.0808 970261.4 22
  207.0674 1713447.4 40
  210.0911 17248116 404
  222.0913 42594516 999
  240.1019 9915125 232
//