ACCESSION: MSBNK-Athens_Univ-AU266806
RECORD_TITLE: 10,11-Dihydro-10,11-dihydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: Ramp 20.6-30.8 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2668
CH$NAME: 10,11-Dihydro-10,11-dihydroxycarbamazepine
CH$NAME: Carbazepine 10,11-diol
CH$NAME: 5,6-dihydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N2O3
CH$EXACT_MASS: 270.1004423
CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)C(O)C2=CC=CC=C12
CH$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)
CH$LINK: CAS
6064-68-2
CH$LINK: CHEBI
4592
CH$LINK: KEGG
C07495
CH$LINK: PUBCHEM
CID:83852
CH$LINK: INCHIKEY
PRGQOPPDPVELEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
75667
CH$LINK: COMPTOX
DTXSID30891504
AC$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 Ramp 20.6-30.8 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$CHROMATOGRAPHY: RETENTION_TIME 5.721 min
AC$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 326.2332
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: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0940000000-5f170f1e0cebc8155ea7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0679 C13H9+ 2 165.0699 -12.13
167.0712 C9H11O3+ 2 167.0703 5.37
180.0797 C13H10N+ 2 180.0808 -5.96
181.0843 C12[13]CH10N+ 1 181.0847 -2.08
182.0952 C10H14O3+ 2 182.0937 8.16
183.0981 C9[13]CH14O3+ 1 183.0976 2.48
193.0856 C11H13O3+ 2 193.0859 -1.86
208.0743 C14H10NO+ 1 208.0757 -6.59
209.08 C13[13]CH10NO+ 1 209.0796 1.71
210.0908 C14H12NO+ 1 210.0913 -2.74
211.0937 C13[13]CH12NO+ 1 211.0952 -7.34
212.0966 C12[13]C2H12NO+ 1 212.0986 -9.51
236.0701 C15H10NO2+ 1 236.0706 -2.18
253.0943 C15H13N2O2+ 1 253.0972 -11.44
254.0801 C15H12NO3+ 1 254.0812 -4.31
255.0845 C14[13]CH12NO3+ 1 255.0851 -2.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
165.0679 552 5
167.0712 1276 12
180.0797 103556 999
181.0843 14240 137
182.0952 24780 239
183.0981 2752 26
193.0856 632 6
208.0743 3228 31
209.08 560 5
210.0908 45416 438
211.0937 6092 58
212.0966 760 7
236.0701 1192 11
253.0943 680 6
254.0801 13076 126
255.0845 2028 19
//
