ACCESSION: MSBNK-Athens_Univ-AU266805
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2668
CH$NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine
CH$NAME: Carbazepine 10,11-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: 270.1004423
CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)C(O)C2=CC=CC=C12
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.764 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 326.233
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0900000000-e66805385e6781c498cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0523 C12H7+ 2 151.0542 -13.07
152.0607 C12H8+ 2 152.0621 -9.13
153.0677 C7H9N2O2+ 2 153.0659 12.26
154.0649 C11H8N+ 2 154.0651 -1.74
154.0729 C7H10N2O2+ 1 154.0737 -5.28
165.0685 C13H9+ 2 165.0699 -8.33
166.0646 C12H8N+ 2 166.0651 -2.96
166.0767 C13H10+ 2 166.0777 -5.75
167.0714 C12H9N+ 2 167.073 -9.16
168.0753 C11[13]CH9N+ 1 168.0769 -9.53
169.0633 C12H9O+ 2 169.0648 -8.76
178.0637 C10H10O3+ 2 178.0624 7.25
179.0716 C10H11O3+ 2 179.0703 7.32
180.0795 C13H10N+ 2 180.0808 -7.24
181.0832 C12[13]CH10N+ 1 181.0847 -8.38
182.0948 C13H12N+ 2 182.0964 -8.8
183.0999 C12[13]CH12N+ 1 183.1003 -2.3
191.0729 C14H9N+ 2 191.073 -0.5
192.0781 C11H12O3+ 2 192.0781 0.28
193.0877 C14H11N+ 2 193.0886 -4.61
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
151.0523 452 6
152.0607 4356 61
153.0677 1384 19
154.0649 508 7
154.0729 416 5
165.0685 1552 21
166.0646 1036 14
166.0767 484 6
167.0714 9192 128
168.0753 1520 21
169.0633 732 10
178.0637 2084 29
179.0716 5596 78
180.0795 71316 999
181.0832 10748 150
182.0948 4332 60
183.0999 672 9
191.0729 584 8
192.0781 648 9
193.0877 1200 16
//
