MassBank Record: SM858102



 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM858102
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8581

CH$NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine CH$NAME: Dihydroxycarbazepine 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: 270.10044 CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12 CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.039 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1449 MS$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 2.3.1
PK$SPLASH: splash10-0f89-0980000000-844ae44af7317d49c865 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 165.0698 C13H9+ 1 165.0699 -0.55 167.073 C12H9N+ 1 167.073 0.06 179.0726 C13H9N+ 1 179.073 -2.01 180.0808 C13H10N+ 1 180.0808 -0.11 181.0886 C13H11N+ 1 181.0886 -0.09 182.0965 C13H12N+ 1 182.0964 0.26 192.0808 C14H10N+ 1 192.0808 0.19 193.0887 C14H11N+ 1 193.0886 0.45 208.0757 C14H10NO+ 1 208.0757 0.03 210.0913 C14H12NO+ 1 210.0913 -0.06 236.0706 C15H10NO2+ 1 236.0706 -0.02 253.0972 C15H13N2O2+ 1 253.0972 0.07 254.0812 C15H12NO3+ 1 254.0812 -0.01 255.0872 C13H11N4O2+ 1 255.0877 -1.72 271.1078 C15H15N2O3+ 1 271.1077 0.34 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 165.0698 104629.2 3 167.073 479334.8 17 179.0726 82567.1 2 180.0808 27526884 999 181.0886 783300.1 28 182.0965 6583053 238 192.0808 189835.2 6 193.0887 66613.2 2 208.0757 1080071.1 39 210.0913 14267887 517 236.0706 1108034.1 40 253.0972 5960241.5 216 254.0812 12681379 460 255.0872 83641.8 3 271.1078 200555.8 7 //