ACCESSION: MSBNK-Eawag-EQ01151206
RECORD_TITLE: Licarbazepine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-727cec6f4ff8800d9f47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.97
  116.0496 C8H6N+ 1 116.0495 1.03
  117.0575 C8H7N+ 1 117.0573 1.3
  152.0621 C12H8+ 1 152.0621 0.15
  165.0698 C13H9+ 1 165.0699 -0.23
  166.0783 C13H10+ 1 166.0777 3.64
  176.0617 C14H8+ 1 176.0621 -1.91
  179.0729 C13H9N+ 1 179.073 -0.03
  190.0646 C14H8N+ 1 190.0651 -2.72
  191.0729 C14H9N+ 1 191.073 -0.06
  192.0808 C14H10N+ 1 192.0808 -0.13
  193.0886 C14H11N+ 1 193.0886 -0.12
  194.0964 C14H12N+ 1 194.0964 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0541 309778.2 29
  116.0496 314205.7 30
  117.0575 199171.7 19
  152.0621 782688.2 75
  165.0698 2141998 205
  166.0783 187209.7 17
  176.0617 231814.6 22
  179.0729 4884405.5 469
  190.0646 440804.8 42
  191.0729 1500211.2 144
  192.0808 4154351.8 399
  193.0886 10234448 983
  194.0964 10397132 999
//