ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID30891504
AC$INSTRUMENT: Q Exactive Plus 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 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
//
