ACCESSION: MSBNK-Eawag-EQ01151208
RECORD_TITLE: Licarbazepine; 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 11512
CH$NAME: Licarbazepine
CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O2
CH$EXACT_MASS: 254.1055277
CH$SMILES: C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O
CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
CH$LINK: CHEBI
701
CH$LINK: PUBCHEM
CID:114709
CH$LINK: INCHIKEY
BMPDWHIDQYTSHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
102704
AC$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 50-281
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 5.085 min
MS$FOCUSED_ION: BASE_PEAK 237.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128
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$SPLASH: splash10-00kf-1900000000-035e1669008f80608afb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.7
63.023 C5H3+ 1 63.0229 1.68
65.0385 C5H5+ 1 65.0386 -0.69
77.0386 C6H5+ 1 77.0386 0.57
89.0385 C7H5+ 1 89.0386 -0.46
90.0464 C7H6+ 1 90.0464 -0.34
91.0543 C7H7+ 1 91.0542 0.95
95.049 C6H7O+ 1 95.0491 -1.25
102.0462 C8H6+ 1 102.0464 -1.72
115.0541 C9H7+ 1 115.0542 -1.46
116.049 C8H6N+ 1 116.0495 -4.43
117.0573 C8H7N+ 1 117.0573 0
126.0463 C10H6+ 1 126.0464 -0.52
128.0497 C9H6N+ 1 128.0495 1.46
128.0623 C10H8+ 1 128.0621 2.15
139.0542 C11H7+ 1 139.0542 -0.02
140.0497 C10H6N+ 1 140.0495 1.32
140.0619 C11H8+ 1 140.0621 -0.77
150.0465 C12H6+ 1 150.0464 0.53
151.0542 C12H7+ 1 151.0542 -0.47
152.049 C11H6N+ 1 152.0495 -2.94
152.062 C12H8+ 1 152.0621 -0.25
153.057 C11H7N+ 1 153.0573 -2.01
163.0545 C13H7+ 1 163.0542 1.98
164.0627 C13H8+ 1 164.0621 3.94
165.07 C13H9+ 1 165.0699 0.69
166.0647 C12H8N+ 1 166.0651 -2.59
167.0729 C12H9N+ 1 167.073 -0.09
168.0575 C12H8O+ 1 168.057 2.95
169.065 C12H9O+ 1 169.0648 1.05
176.0622 C14H8+ 1 176.0621 1.04
177.0567 C13H7N+ 1 177.0573 -3.59
178.065 C13H8N+ 1 178.0651 -0.73
190.0652 C14H8N+ 1 190.0651 0.33
191.073 C14H9N+ 1 191.073 0.34
192.0809 C14H10N+ 1 192.0808 0.74
193.0888 C14H11N+ 1 193.0886 1.07
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.023 129671 34
63.023 191711.9 50
65.0385 485438.2 127
77.0386 141489.4 37
89.0385 1621471.5 427
90.0464 748185.7 197
91.0543 208637.2 54
95.049 117937.2 31
102.0462 133532.6 35
115.0541 545433.7 143
116.049 109331.4 28
117.0573 264041.1 69
126.0463 205549.4 54
128.0497 205031.8 54
128.0623 204928.8 54
139.0542 655797.9 172
140.0497 429344.9 113
140.0619 100751.5 26
150.0465 248144.1 65
151.0542 809983.9 213
152.049 75643.8 19
152.062 1425205.9 375
153.057 324519.2 85
163.0545 436753.8 115
164.0627 673045 177
165.07 3033626.5 799
166.0647 971826 256
167.0729 1134734.4 299
168.0575 81549.6 21
169.065 429404.5 113
176.0622 175012.4 46
177.0567 571785.2 150
178.065 1632412.9 430
190.0652 1281452.9 337
191.073 3790035 999
192.0809 2680052 706
193.0888 753641.8 198
//
