ACCESSION: MSBNK-Eawag-EQ01153708
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-1900000000-20e600efbcf6096b7dd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.31
63.0231 C5H3+ 1 63.0229 2.59
64.0309 C5H4+ 1 64.0308 2.44
65.0386 C5H5+ 1 65.0386 0.13
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 0.23
89.0386 C7H5+ 1 89.0386 0.23
90.0465 C7H6+ 1 90.0464 1.53
91.0543 C7H7+ 1 91.0542 0.87
92.0257 C6H4O+ 1 92.0257 0.15
95.0491 C6H7O+ 1 95.0491 -0.85
102.0465 C8H6+ 1 102.0464 1.2
114.0461 C9H6+ 1 114.0464 -2.84
115.0541 C9H7+ 1 115.0542 -1.4
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 -0.33
126.0467 C10H6+ 1 126.0464 2.75
128.0496 C9H6N+ 1 128.0495 1.34
139.0541 C11H7+ 1 139.0542 -0.9
140.0494 C10H6N+ 1 140.0495 -0.42
140.0621 C11H8+ 1 140.0621 0.65
150.0464 C12H6+ 1 150.0464 0.12
151.0541 C12H7+ 1 151.0542 -1.08
152.062 C12H8+ 1 152.0621 -0.55
153.0571 C11H7N+ 1 153.0573 -1.41
164.0628 C13H8+ 1 164.0621 4.5
165.0702 C13H9+ 1 165.0699 2.17
166.065 C12H8N+ 1 166.0651 -0.56
167.0729 C12H9N+ 1 167.073 -0.55
169.0652 C12H9O+ 1 169.0648 2.41
177.0576 C13H7N+ 1 177.0573 1.67
178.065 C13H8N+ 1 178.0651 -0.65
180.0806 C13H10N+ 1 180.0808 -1.04
190.065 C14H8N+ 1 190.0651 -0.88
191.073 C14H9N+ 1 191.073 0.1
192.0806 C14H10N+ 1 192.0808 -1
193.089 C14H11N+ 1 193.0886 2.25
195.0678 C13H9NO+ 1 195.0679 -0.44
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0229 730405.9 119
63.0231 301193.2 49
64.0309 282436.8 46
65.0386 726063.3 119
77.0385 1254769.5 206
78.0464 205028.5 33
89.0386 601125.6 98
90.0465 195322.6 32
91.0543 498435.5 81
92.0257 594927.2 97
95.0491 502847.2 82
102.0465 265677.9 43
114.0461 191668.1 31
115.0541 1020947.8 167
116.0495 237132.1 38
117.0573 188221.4 30
126.0467 372950.4 61
128.0496 455950 74
139.0541 3653635 599
140.0494 1429236.4 234
140.0621 532265.8 87
150.0464 300349.8 49
151.0541 1093406.9 179
152.062 2517467.8 413
153.0571 325408 53
164.0628 176568.5 28
165.0702 1422280.1 233
166.065 5625909 923
167.0729 6083322.5 999
169.0652 586139.8 96
177.0576 689926.1 113
178.065 2719847 446
180.0806 2634593 432
190.065 309216.6 50
191.073 2385350.2 391
192.0806 1412234 231
193.089 421884.5 69
195.0678 358380.8 58
//
