ACCESSION: MSBNK-Athens_Univ-AU203903
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1116
MS$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$SPLASH: splash10-001i-0920000000-2acc6feb8a821792f63a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0612 C12H8+ 2 152.0621 -5.33
165.0684 C13H9+ 2 165.0699 -9.2
167.0716 C12H9N+ 2 167.073 -7.93
180.0796 C13H10N+ 2 180.0808 -6.46
181.084 C12[13]CH10N+ 1 181.0847 -3.76
182.095 C10H14O3+ 2 182.0937 6.79
183.0978 C9[13]CH14O3+ 1 183.0976 0.99
192.0817 C14H10N+ 2 192.0808 4.55
208.0767 C14H10NO+ 1 208.0757 4.92
209.0785 C13[13]CH10NO+ 1 209.0789 -1.91
210.0902 C14H12NO+ 1 210.0913 -5.51
211.0939 C13[13]CH12NO+ 1 211.0946 -3.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
152.0612 428 11
165.0684 320 8
167.0716 1736 47
180.0796 36328 999
181.084 6680 183
182.095 12484 343
183.0978 1876 51
192.0817 644 17
208.0767 620 17
209.0785 232 6
210.0902 11452 314
211.0939 1752 48
//
