ACCESSION: MSBNK-Eawag-EQ01151205
RECORD_TITLE: Licarbazepine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-5f022b3c7477f39a681b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.29
  116.0491 C8H6N+ 1 116.0495 -3.38
  152.0615 C12H8+ 1 152.0621 -3.36
  165.0697 C13H9+ 1 165.0699 -1.06
  166.0779 C13H10+ 1 166.0777 1.35
  177.0701 C14H9+ 1 177.0699 1.39
  179.0729 C13H9N+ 1 179.073 -0.29
  190.0653 C14H8N+ 1 190.0651 1.05
  191.0728 C14H9N+ 1 191.073 -0.86
  192.0807 C14H10N+ 1 192.0808 -0.29
  193.0886 C14H11N+ 1 193.0886 0.2
  194.0963 C14H12N+ 1 194.0964 -0.58
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0543 145817.4 6
  116.0491 232648.7 10
  152.0615 316370.8 13
  165.0697 920343.8 39
  166.0779 71757.7 3
  177.0701 252188.4 10
  179.0729 2560789 110
  190.0653 85110 3
  191.0728 499589 21
  192.0807 5657328 244
  193.0886 5763669 249
  194.0963 23119136 999
//