ACCESSION: MSBNK-Athens_Univ-AU203905
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.5 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$FOCUSED_ION: BASE_PEAK 150.1114
MS$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$SPLASH: splash10-001i-0900000000-908137ed979bd5990aa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0475 C6H8O3+ 2 128.0468 5.4
151.0534 C12H7+ 2 151.0542 -5.64
152.0607 C12H8+ 2 152.0621 -8.71
153.0669 C7H9N2O2+ 2 153.0659 7.02
165.0693 C13H9+ 2 165.0699 -3.32
166.0629 C9H10O3+ 2 166.0624 2.86
167.0719 C12H9N+ 2 167.073 -6.08
168.0757 C11[13]CH9N+ 1 168.0762 -2.97
169.0638 C12H9O+ 2 169.0648 -5.64
178.0645 C13H8N+ 2 178.0651 -3.42
179.0716 C13H9N+ 2 179.073 -7.36
180.0798 C13H10N+ 2 180.0808 -5.48
181.083 C12[13]CH10N+ 1 181.0847 -9.16
182.095 C10H14O3+ 2 182.0937 6.68
183.0978 C9[13]CH14O3+ 1 183.0976 0.99
191.0706 C11H11O3+ 2 191.0703 1.79
192.0796 C14H10N+ 2 192.0808 -6.09
193.0892 C14H11N+ 2 193.0886 3.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
128.0475 392 8
151.0534 324 7
152.0607 3592 80
153.0669 1180 26
165.0693 1140 25
166.0629 664 14
167.0719 6548 146
168.0757 1128 25
169.0638 656 14
178.0645 1392 31
179.0716 3488 77
180.0798 44764 999
181.083 7500 167
182.095 2920 65
183.0978 480 10
191.0706 360 8
192.0796 404 9
193.0892 680 15
//
