ACCESSION: MSBNK-Eawag-EQ01153706
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00mp-0920000000-35db227b08a292115abb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.46
91.0539 C7H7+ 1 91.0542 -3.74
105.0334 C7H5O+ 1 105.0335 -0.95
116.05 C8H6N+ 1 116.0495 4.12
139.0544 C11H7+ 1 139.0542 1.3
152.0617 C12H8+ 1 152.0621 -2.06
154.0657 C11H8N+ 1 154.0651 3.76
165.0702 C13H9+ 1 165.0699 1.9
166.0646 C12H8N+ 1 166.0651 -3.41
167.0727 C12H9N+ 1 167.073 -1.37
168.0808 C12H10N+ 1 168.0808 0.38
178.0645 C13H8N+ 1 178.0651 -3.73
179.0729 C13H9N+ 1 179.073 -0.12
180.0806 C13H10N+ 1 180.0808 -0.87
182.0602 C12H8NO+ 1 182.06 0.89
183.0685 C12H9NO+ 1 183.0679 3.73
191.0731 C14H9N+ 1 191.073 0.58
192.0807 C14H10N+ 1 192.0808 -0.21
193.0887 C14H11N+ 1 193.0886 0.51
194.0963 C14H12N+ 1 194.0964 -0.58
195.0678 C13H9NO+ 1 195.0679 -0.36
196.0758 C13H10NO+ 1 196.0757 0.58
204.0805 C15H10N+ 1 204.0808 -1.3
206.0608 C14H8NO+ 1 206.06 3.8
207.0678 C14H9NO+ 1 207.0679 -0.19
208.0762 C14H10NO+ 1 208.0757 2.31
209.083 C14H11NO+ 1 209.0835 -2.29
210.0913 C14H12NO+ 1 210.0913 -0.39
220.0753 C15H10NO+ 1 220.0757 -1.92
221.084 C15H11NO+ 1 221.0835 2.1
222.0913 C15H12NO+ 1 222.0913 -0.24
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.0387 433195.8 40
91.0539 892653.1 83
105.0334 254421.1 23
116.05 258319 24
139.0544 225310.7 21
152.0617 921496.6 85
154.0657 304031.7 28
165.0702 775951.4 72
166.0646 693878.5 64
167.0727 6356896.5 592
168.0808 556882.5 51
178.0645 1331562 124
179.0729 8599720 801
180.0806 4164542.8 388
182.0602 281721 26
183.0685 365078.4 34
191.0731 210406.4 19
192.0807 1879975.4 175
193.0887 4494464.5 418
194.0963 5694912.5 530
195.0678 10717103 999
196.0758 1138608 106
204.0805 1987079.6 185
206.0608 338542.3 31
207.0678 703284.1 65
208.0762 1089929.6 101
209.083 1332832.1 124
210.0913 5643899 526
220.0753 1063376.1 99
221.084 405948 37
222.0913 1658829.8 154
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