ACCESSION: MSBNK-Athens_Univ-AU203904
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.11
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2039
CH$NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine
CH$NAME: (10s,11s)-10,11-dihydroxy-10,11-dihydro-5h-dibenzo[b,f]azepine-5-carboxamide
CH$NAME: (5S,6S)-5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.1004423
CH$SMILES: c1ccc2c(c1)[C@@H]([C@H](c3ccccc3N2C(=N)O)O)O
CH$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)/t13-,14-/m0/s1
CH$LINK: CAS
58955-93-4
CH$LINK: CHEBI
83815
CH$LINK: PUBCHEM
CID:114725
CH$LINK: INCHIKEY
PRGQOPPDPVELEG-KBPBESRZSA-N
CH$LINK: CHEMSPIDER
102714
CH$LINK: COMPTOX
DTXSID10891461
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 5.6 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$FOCUSED_ION: BASE_PEAK 150.1115
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-2eb3eaf74be1cde9934d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0609 C12H8+ 2 152.0621 -7.46
165.0684 C13H9+ 2 165.0699 -9.2
166.0711 C12[13]CH9+ 1 166.0733 -13.25
167.0723 C12H9N+ 2 167.073 -3.83
168.0756 C11[13]CH9N+ 1 168.0762 -3.57
178.0628 C10H10O3+ 2 178.0624 1.81
179.0712 C10H11O3+ 2 179.0703 5.23
180.0799 C13H10N+ 2 180.0808 -4.79
181.0838 C12[13]CH10N+ 1 181.0847 -4.9
182.0953 C13H12N+ 2 182.0964 -6.44
183.0986 C12[13]CH12N+ 1 183.1003 -9.44
193.0875 C14H11N+ 2 193.0886 -5.91
210.0905 C14H12NO+ 1 210.0913 -4.2
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
152.0609 780 16
165.0684 808 17
166.0711 316 6
167.0723 3900 84
168.0756 868 18
178.0628 520 11
179.0712 1524 33
180.0799 46000 999
181.0838 7104 154
182.0953 7956 172
183.0986 1080 23
193.0875 760 16
210.0905 1500 32
//
