ACCESSION: MSBNK-Eawag-EQ01153704
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-022c-0490000000-ab1bed779ccdb3c8bafd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0538 C7H7+ 1 91.0542 -4.24
105.033 C7H5O+ 1 105.0335 -4.95
168.08 C12H10N+ 1 168.0808 -4.8
179.0727 C13H9N+ 1 179.073 -1.31
180.0805 C13H10N+ 1 180.0808 -1.72
181.0885 C13H11N+ 1 181.0886 -0.35
192.0802 C14H10N+ 1 192.0808 -3.07
193.088 C14H11N+ 1 193.0886 -3.12
194.0962 C14H12N+ 1 194.0964 -1.05
195.0678 C13H9NO+ 1 195.0679 -0.21
196.0754 C13H10NO+ 1 196.0757 -1.68
196.1114 C14H14N+ 1 196.1121 -3.35
204.0808 C15H10N+ 1 204.0808 -0.11
207.0678 C14H9NO+ 1 207.0679 -0.34
209.0828 C14H11NO+ 1 209.0835 -3.61
210.0911 C14H12NO+ 1 210.0913 -1.12
220.0758 C15H10NO+ 1 220.0757 0.36
221.084 C15H11NO+ 1 221.0835 2.1
222.0912 C15H12NO+ 1 222.0913 -0.72
240.1017 C15H14NO2+ 1 240.1019 -0.77
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
91.0538 302508.7 13
105.033 403747.8 17
168.08 294373.6 13
179.0727 3929917.5 175
180.0805 2084430.2 92
181.0885 983303.4 43
192.0802 158278.8 7
193.088 1445762.5 64
194.0962 12536695 558
195.0678 1907770.8 84
196.0754 503593.3 22
196.1114 466033.6 20
204.0808 1699680 75
207.0678 3379490 150
209.0828 698389.8 31
210.0911 20183240 899
220.0758 400217.5 17
221.084 464359.7 20
222.0912 22426126 999
240.1017 1948669.2 86
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