MassBank Record: MSBNK-Athens_Univ-AU203803
ACCESSION: MSBNK-Athens_Univ-AU203803
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2038
CH$NAME: Carbamazepine-10,11-epoxide
CH$NAME: Carbamazepine epoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS
36507-30-9
CH$LINK: CHEBI
3388
CH$LINK: KEGG
C07496
CH$LINK: PUBCHEM
CID:2555
CH$LINK: INCHIKEY
ZRWWEEVEIOGMMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2458
CH$LINK: COMPTOX
DTXSID60891456
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 5.9 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$FOCUSED_ION: BASE_PEAK 253.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
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$SPLASH: splash10-001i-0900000000-5f960cbf9a2cc6167270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0685 C13H9+ 2 165.0699 -8.09
167.0718 C12H9N+ 1 167.073 -6.96
168.0756 C7H10N3O2+ 2 168.0768 -6.91
179.0716 C13H9N+ 1 179.073 -7.48
180.0802 C13H10N+ 1 180.0808 -3.23
181.0829 C12[13]CH10N+ 1 181.084 -6.07
182.0958 C13H12N+ 1 182.0964 -3.63
183.0988 C8H13N3O2+ 1 183.1002 -7.85
192.0799 C14H10N+ 1 192.0808 -4.33
208.0748 C14H10NO+ 1 208.0757 -4.3
210.0911 C14H12NO+ 1 210.0913 -1.15
211.0943 C13[13]CH12NO+ 1 211.0946 -1.42
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
165.0685 6428 8
167.0718 25400 32
168.0756 4068 5
179.0716 4676 6
180.0802 773916 999
181.0829 112240 144
182.0958 240648 310
183.0988 23340 30
192.0799 4148 5
208.0748 5120 6
210.0911 101192 130
211.0943 12824 16
//