ACCESSION: MSBNK-Eawag-EQ01151207
RECORD_TITLE: Licarbazepine; 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 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 120 % (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$SPLASH: splash10-0006-0900000000-3a5d3b4dceb0fd1aef1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.59
89.0384 C7H5+ 1 89.0386 -1.83
90.0464 C7H6+ 1 90.0464 -0.08
91.0541 C7H7+ 1 91.0542 -0.89
116.0498 C8H6N+ 1 116.0495 2.61
117.0574 C8H7N+ 1 117.0573 0.58
128.0496 C9H6N+ 1 128.0495 1.22
128.0618 C10H8+ 1 128.0621 -1.66
139.0543 C11H7+ 1 139.0542 0.42
151.0546 C12H7+ 1 151.0542 2.76
152.062 C12H8+ 1 152.0621 -0.25
153.0576 C11H7N+ 1 153.0573 2.17
164.0627 C13H8+ 1 164.0621 3.75
165.0699 C13H9+ 1 165.0699 0.23
167.0728 C12H9N+ 1 167.073 -0.82
169.0653 C12H9O+ 1 169.0648 3.13
176.062 C14H8+ 1 176.0621 -0.17
178.0648 C13H8N+ 1 178.0651 -1.85
179.0732 C13H9N+ 1 179.073 1.59
190.0652 C14H8N+ 1 190.0651 0.25
191.073 C14H9N+ 1 191.073 0.42
192.0809 C14H10N+ 1 192.0808 0.66
193.0887 C14H11N+ 1 193.0886 0.59
194.0965 C14H12N+ 1 194.0964 0.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0387 276755.8 52
89.0384 551942.7 103
90.0464 442186.8 83
91.0541 508564.3 95
116.0498 252621.1 47
117.0574 461735.6 86
128.0496 80436.8 15
128.0618 128529.4 24
139.0543 141597.2 26
151.0546 380326.6 71
152.062 1477913 278
153.0576 271163.2 51
164.0627 316259 59
165.0699 3217563.8 605
167.0728 1816697.4 341
169.0653 182208.2 34
176.062 298603 56
178.0648 1905572 358
179.0732 3224505.5 606
190.0652 843040.3 158
191.073 2895543.8 544
192.0809 5082448.5 956
193.0887 5309573.5 999
194.0965 597126.2 112
//
