ACCESSION: MSBNK-UFZ-WANA046905070APH
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.089877624
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68797-44-4
CH$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min

MS$FOCUSED_ION: BASE_PEAK 253.098
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12142875
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 3.11.2

PK$SPLASH: splash10-0udi-0090000000-00129bd7ec576141a70d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  208.0763 C14H10NO+ 1 208.0757 3.01
  210.0919 C14H12NO+ 1 210.0913 2.87
  236.0717 C15H10NO2+ 1 236.0706 4.58
  253.0979 C15H13N2O2+ 1 253.0972 2.86
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  208.0763 49898.2 88
  210.0919 242117.2 428
  236.0717 7018.3 12
  253.0979 563812.7 999
//