ACCESSION: MSBNK-Eawag-EQ01153707
RECORD_TITLE: 3-Hydroxymethylmefenamic acid; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-0900000000-f2e5816c06a7b6bc5d87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.49
65.0387 C5H5+ 1 65.0386 1.42
77.0382 C6H5+ 1 77.0386 -4.29
89.0386 C7H5+ 1 89.0386 -0.11
91.0541 C7H7+ 1 91.0542 -0.89
92.0256 C6H4O+ 1 92.0257 -0.6
95.0493 C6H7O+ 1 95.0491 1.16
115.0543 C9H7+ 1 115.0542 0.39
116.0498 C8H6N+ 1 116.0495 2.87
128.0495 C9H6N+ 1 128.0495 0.15
139.0541 C11H7+ 1 139.0542 -1.12
140.0495 C10H6N+ 1 140.0495 0.45
140.0622 C11H8+ 1 140.0621 1.19
151.0543 C12H7+ 1 151.0542 0.64
152.0619 C12H8+ 1 152.0621 -1.16
153.0573 C11H7N+ 1 153.0573 -0.32
154.0651 C11H8N+ 1 154.0651 0.1
165.0703 C13H9+ 1 165.0699 2.64
166.0647 C12H8N+ 1 166.0651 -2.4
167.0728 C12H9N+ 1 167.073 -0.73
177.0577 C13H7N+ 1 177.0573 2.18
178.0649 C13H8N+ 1 178.0651 -1.25
179.0732 C13H9N+ 1 179.073 1.24
180.0806 C13H10N+ 1 180.0808 -0.95
181.0855 C10H13O3+ 1 181.0859 -2.06
183.0678 C12H9NO+ 1 183.0679 -0.52
191.0728 C14H9N+ 1 191.073 -0.7
192.0806 C14H10N+ 1 192.0808 -0.77
193.0888 C14H11N+ 1 193.0886 1.15
194.0958 C14H12N+ 1 194.0964 -3.25
195.0678 C13H9NO+ 1 195.0679 -0.13
196.0759 C13H10NO+ 1 196.0757 1.05
204.0812 C15H10N+ 1 204.0808 1.99
207.0679 C14H9NO+ 1 207.0679 0.03
208.0756 C14H10NO+ 1 208.0757 -0.48
210.0913 C14H12NO+ 1 210.0913 -0.39
220.0756 C15H10NO+ 1 220.0757 -0.4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0229 187614.2 16
65.0387 415716.3 36
77.0382 806339.2 70
89.0386 234842.7 20
91.0541 703270.4 61
92.0256 555356.2 48
95.0493 185139.5 16
115.0543 477606.8 41
116.0498 200215.7 17
128.0495 236282.8 20
139.0541 1101896.5 95
140.0495 450841.8 39
140.0622 415810.9 36
151.0543 419522.8 36
152.0619 1785039.8 155
153.0573 274110.8 23
154.0651 645180.9 56
165.0703 1345895.6 117
166.0647 3033967.2 264
167.0728 11469037 999
177.0577 182913.6 15
178.0649 2966518.8 258
179.0732 3703543 322
180.0806 4556322 396
181.0855 275923.1 24
183.0678 185208.6 16
191.0728 1349142.8 117
192.0806 2958014.8 257
193.0888 2044116 178
194.0958 896564.6 78
195.0678 3438527 299
196.0759 499288.2 43
204.0812 459188.4 39
207.0679 251353 21
208.0756 1029548.6 89
210.0913 329748.4 28
220.0756 726965.9 63
//
