ACCESSION: MSBNK-UFZ-UF410902
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4109

CH$NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine
CH$NAME: Cbz-diol
CH$NAME: 5,6-Dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004
CH$SMILES: OC1C(O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
CH$LINK: CAS 6064-68-2
CH$LINK: CHEBI 4592
CH$LINK: KEGG C07495
CH$LINK: PUBCHEM CID:83852
CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75667
CH$LINK: COMPTOX DTXSID30891504

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.582 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
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 2.2.1

PK$SPLASH: splash10-001i-0900000000-1d5f1be8930e3a6cb32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0809 C13H10N+ 1 180.0808 0.44
  182.0966 C13H12N+ 1 182.0964 0.71
  210.0912 C14H12NO+ 1 210.0913 -0.51
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  180.0809 113730.7 999
  182.0966 12213.2 107
  210.0912 1632.7 14
//