MassBank Record: UF410901



 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF410901
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-0z60000000-8b1fa98e9efc25bc47de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0809 C13H10N+ 1 180.0808 0.44 182.0966 C13H12N+ 1 182.0964 0.97 210.0916 C14H12NO+ 1 210.0913 1.24 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 180.0809 65128.1 999 182.0966 20705.7 317 210.0916 15940.3 244 //