ACCESSION: MSBNK-Eawag-EQ01153705
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-01xy-0970000000-5d92773313acfc1d7eed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.52
91.0541 C7H7+ 1 91.0542 -1.14
105.0337 C7H5O+ 1 105.0335 2.17
152.062 C12H8+ 1 152.0621 -0.55
166.0648 C12H8N+ 1 166.0651 -2.03
168.0811 C12H10N+ 1 168.0808 2.19
179.0729 C13H9N+ 1 179.073 -0.29
180.0807 C13H10N+ 1 180.0808 -0.61
182.0603 C12H8NO+ 1 182.06 1.64
183.0676 C12H9NO+ 1 183.0679 -1.44
192.0801 C14H10N+ 1 192.0808 -3.39
193.0887 C14H11N+ 1 193.0886 0.36
194.0964 C14H12N+ 1 194.0964 -0.34
195.068 C13H9NO+ 1 195.0679 0.57
196.0751 C13H10NO+ 1 196.0757 -3.23
204.0806 C15H10N+ 1 204.0808 -1.08
206.0598 C14H8NO+ 1 206.06 -1.38
207.068 C14H9NO+ 1 207.0679 0.84
208.076 C14H10NO+ 1 208.0757 1.28
209.0832 C14H11NO+ 1 209.0835 -1.34
210.0913 C14H12NO+ 1 210.0913 -0.32
220.0758 C15H10NO+ 1 220.0757 0.5
221.0839 C15H11NO+ 1 221.0835 1.54
222.0912 C15H12NO+ 1 222.0913 -0.59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
77.0385 147005.5 10
91.0541 550910.8 39
105.0337 426159.2 30
152.062 423135 30
166.0648 198330.2 14
168.0811 438129 31
179.0729 8888562 630
180.0807 2940345 208
182.0603 299544 21
183.0676 249750 17
192.0801 709485.1 50
193.0887 3833746 271
194.0964 10412690 738
195.068 7345510.5 520
196.0751 689427.2 48
204.0806 2349844 166
206.0598 239465.3 16
207.068 2446682.5 173
208.076 488447 34
209.0832 1282335.8 90
210.0913 14087850 999
220.0758 761234.1 53
221.0839 588126.5 41
222.0912 7136450.5 506
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