ACCESSION: MSBNK-Athens_Univ-AU228204
RECORD_TITLE: 10,11-Dihydro-10-Hydroxycarbazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2282
CH$NAME: 10,11-Dihydro-10-Hydroxycarbazepine
CH$NAME: Licarbazepine
CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O2
CH$EXACT_MASS: 254.1055277
CH$SMILES: c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)O
CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)
CH$LINK: CAS
29331-92-8
CH$LINK: CHEBI
701
CH$LINK: KEGG
C07493
CH$LINK: PUBCHEM
CID:114709
CH$LINK: INCHIKEY
BMPDWHIDQYTSHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
102704
CH$LINK: COMPTOX
DTXSID50865484
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 6.056 min
AC$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 372.1589
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0006-0900000000-5a514df875d9b9a753cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0486 C8H6N+ 1 116.0495 -7.62
152.0608 C12H8+ 2 152.0621 -8.33
165.0687 C13H9+ 2 165.0699 -7.37
166.0728 C12[13]CH9+ 1 166.0738 -5.86
167.0719 C12H9N+ 1 167.073 -6.08
167.0838 C13H11+ 2 167.0855 -10.58
168.0795 C12H10N+ 1 168.0808 -7.82
169.0638 C12H9O+ 1 169.0648 -5.96
176.0605 C14H8+ 2 176.0621 -8.65
177.0679 C14H9+ 2 177.0699 -11.19
178.0645 C13H8N+ 1 178.0651 -3.61
178.0755 C9H10N2O2+ 2 178.0737 10.35
179.0718 C13H9N+ 1 179.073 -6.52
180.0751 C12[13]CH9N+ 1 180.0769 -9.85
190.0639 C14H8N+ 1 190.0651 -6.41
191.0716 C14H9N+ 1 191.073 -7.1
192.0799 C14H10N+ 1 192.0808 -4.6
193.0876 C14H11N+ 1 193.0886 -5.18
194.0956 C14H12N+ 1 194.0964 -4.5
195.0985 C13[13]CH12N+ 1 195.1003 -9.55
196.1022 C12[13]C2H12N+ 1 196.1037 -7.5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.0486 1264 5
152.0608 7840 32
165.0687 17812 74
166.0728 3808 15
167.0719 7196 30
167.0838 7008 29
168.0795 1760 7
169.0638 1320 5
176.0605 2416 10
177.0679 4052 16
178.0645 4104 17
178.0755 2832 11
179.0718 44192 185
180.0751 7220 30
190.0639 4868 20
191.0716 13528 56
192.0799 59528 249
193.0876 110016 460
194.0956 238480 999
195.0985 31744 132
196.1022 2928 12
//
