ACCESSION: MSBNK-Eawag-EQ01153709
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0gbl-2900000000-2c86809211d8ae25bada
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.35
51.0229 C4H3+ 1 51.0229 -0.27
63.0229 C5H3+ 1 63.0229 0.1
64.0308 C5H4+ 1 64.0308 1.01
65.0384 C5H5+ 1 65.0386 -2.45
76.0309 C6H4+ 1 76.0308 1.62
77.0385 C6H5+ 1 77.0386 -0.92
78.0466 C6H6+ 1 78.0464 2.96
89.0385 C7H5+ 1 89.0386 -0.89
90.0466 C7H6+ 1 90.0464 2.37
91.0543 C7H7+ 1 91.0542 0.37
92.0256 C6H4O+ 1 92.0257 -0.19
95.049 C6H7O+ 1 95.0491 -1.97
102.0463 C8H6+ 1 102.0464 -0.6
114.0467 C9H6+ 1 114.0464 2.24
115.054 C9H7+ 1 115.0542 -1.66
116.0496 C8H6N+ 1 116.0495 1.49
117.0576 C8H7N+ 1 117.0573 2.93
126.0462 C10H6+ 1 126.0464 -1.24
127.054 C10H7+ 1 127.0542 -1.87
128.0495 C9H6N+ 1 128.0495 0.27
139.0541 C11H7+ 1 139.0542 -1.01
140.0493 C10H6N+ 1 140.0495 -0.97
150.0463 C12H6+ 1 150.0464 -0.59
151.0543 C12H7+ 1 151.0542 0.23
152.0622 C12H8+ 1 152.0621 0.95
153.0575 C11H7N+ 1 153.0573 1.58
154.0652 C11H8N+ 1 154.0651 0.79
163.0541 C13H7+ 1 163.0542 -0.73
164.0623 C13H8+ 1 164.0621 1.8
166.0649 C12H8N+ 1 166.0651 -1.21
167.0727 C12H9N+ 1 167.073 -1.73
177.0573 C13H7N+ 1 177.0573 -0.23
178.0649 C13H8N+ 1 178.0651 -1.07
180.0805 C13H10N+ 1 180.0808 -1.55
190.0646 C14H8N+ 1 190.0651 -2.8
191.0728 C14H9N+ 1 191.073 -0.78
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.0151 376731.4 75
51.0229 1373680.4 273
63.0229 937741.4 186
64.0308 325613.7 64
65.0384 1151233.1 229
76.0309 188380.5 37
77.0385 1495780.1 297
78.0466 257407.2 51
89.0385 1314754.1 261
90.0466 148988.4 29
91.0543 556602.3 110
92.0256 407249 81
95.049 636450.6 126
102.0463 328679.6 65
114.0467 337983.1 67
115.054 1698024.8 338
116.0496 288914.2 57
117.0576 308066.8 61
126.0462 599082.4 119
127.054 218129.3 43
128.0495 713866.3 142
139.0541 5015629 999
140.0493 3498162.5 696
150.0463 892003.8 177
151.0543 797746.1 158
152.0622 2152712 428
153.0575 340034.1 67
154.0652 334713.3 66
163.0541 503533.1 100
164.0623 371159.8 73
166.0649 3068592.5 611
167.0727 1507873.9 300
177.0573 632194 125
178.0649 1426888 284
180.0805 539776 107
190.0646 750519.5 149
191.0728 1443020.9 287
//
