ACCESSION: MSBNK-Eawag-EQ01151209
RECORD_TITLE: Licarbazepine; 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 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 180 % (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$SPLASH: splash10-00ko-2900000000-c0704365d3bfa0997bc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.72
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 -0.34
77.0386 C6H5+ 1 77.0386 0.57
89.0386 C7H5+ 1 89.0386 0.14
90.0465 C7H6+ 1 90.0464 0.76
91.0544 C7H7+ 1 91.0542 1.37
95.0491 C6H7O+ 1 95.0491 -0.69
115.0542 C9H7+ 1 115.0542 -0.2
125.0388 C10H5+ 1 125.0386 2.02
126.0463 C10H6+ 1 126.0464 -0.7
127.0539 C10H7+ 1 127.0542 -2.77
128.0494 C9H6N+ 1 128.0495 -0.33
139.0542 C11H7+ 1 139.0542 -0.02
140.0498 C10H6N+ 1 140.0495 2.63
150.0465 C12H6+ 1 150.0464 0.53
151.0542 C12H7+ 1 151.0542 -0.27
152.049 C11H6N+ 1 152.0495 -2.84
152.0622 C12H8+ 1 152.0621 0.85
153.0575 C11H7N+ 1 153.0573 1.58
163.0543 C13H7+ 1 163.0542 0.58
165.0702 C13H9+ 1 165.0699 1.99
166.0647 C12H8N+ 1 166.0651 -2.49
167.073 C12H9N+ 1 167.073 0
168.0567 C12H8O+ 1 168.057 -1.49
169.0649 C12H9O+ 1 169.0648 0.6
176.0626 C14H8+ 1 176.0621 2.86
177.0576 C13H7N+ 1 177.0573 1.84
178.0652 C13H8N+ 1 178.0651 0.55
190.0652 C14H8N+ 1 190.0651 0.17
191.073 C14H9N+ 1 191.073 0.42
192.0808 C14H10N+ 1 192.0808 0.27
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.0231 280094.1 132
63.0229 514241.9 243
65.0386 578555.4 273
77.0386 188132.2 89
89.0386 2097812.8 993
90.0465 413103 195
91.0544 205636.9 97
95.0491 115488.5 54
115.0542 729123.9 345
125.0388 158153.1 74
126.0463 530265.2 251
127.0539 115992.7 54
128.0494 191332.6 90
139.0542 1202814 569
140.0498 749379.2 354
150.0465 733203.9 347
151.0542 699049.1 330
152.049 81804.6 38
152.0622 630540.6 298
153.0575 237009.2 112
163.0543 952915.9 451
165.0702 1567410.1 741
166.0647 605199.6 286
167.073 324136.2 153
168.0567 127183.6 60
169.0649 453073.3 214
176.0626 90932.8 43
177.0576 458295 216
178.0652 497601.6 235
190.0652 1657212.1 784
191.073 2110341.5 999
192.0808 446051.9 211
//
