ACCESSION: MSBNK-Athens_Univ-AU203902
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1115
MS$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$SPLASH: splash10-01q9-0690000000-ea921c1070d79fb8606b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
180.0797 C13H10N+ 2 180.0808 -6.19
181.0837 C12[13]CH10N+ 1 181.0847 -5.46
182.0958 C13H12N+ 2 182.0964 -3.48
183.1 C12[13]CH12N+ 1 183.0997 1.64
192.0801 C14H10N+ 2 192.0808 -3.71
208.0754 C14H10NO+ 1 208.0757 -1.2
209.0785 C13[13]CH10NO+ 1 209.0789 -1.91
210.0906 C14H12NO+ 1 210.0913 -3.4
211.0939 C13[13]CH12NO+ 1 211.0946 -3.32
212.0969 C12[13]C2H12NO+ 1 212.0975 -2.83
236.0702 C15H10NO2+ 1 236.0706 -1.77
237.0735 C14[13]CH10NO2+ 1 237.0738 -1.27
253.0956 C15H13N2O2+ 1 253.0972 -6.23
254.0804 C15H12NO3+ 1 254.0812 -2.84
255.0862 C14[13]CH12NO3+ 1 255.0851 4.57
256.0822 C14H12N2O3+ 1 256.0842 -8.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
180.0797 23728 999
181.0837 5032 211
182.0958 4424 186
183.1 756 31
192.0801 364 15
208.0754 2392 100
209.0785 480 20
210.0906 23376 984
211.0939 4176 175
212.0969 468 19
236.0702 2932 123
237.0735 656 27
253.0956 592 24
254.0804 10224 430
255.0862 1416 59
256.0822 300 12
//
