MassBank Record: AU203811

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Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203811
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.518 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 271.1095 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0900000000-18d833a0cb5b7dead015 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0507 C9H6N+ 1 128.0495 9.78 139.0546 C11H7+ 1 139.0542 2.36 151.0538 C12H7+ 2 151.0542 -3.07 152.0624 C12H8+ 1 152.0621 2.35 153.0694 C11[13]CH8+ 1 153.066 22.25 154.0663 C11H8N+ 1 154.0651 7.37 165.0701 C13H9+ 1 165.0699 1.62 166.0663 C12H8N+ 1 166.0651 7.25 167.0737 C12H9N+ 1 167.073 4.3 168.0768 C11[13]CH9N+ 1 168.0769 -0.59 169.065 C12H9O+ 1 169.0648 1.52 177.0585 C13H7N+ 1 177.0573 6.86 178.0656 C13H8N+ 1 178.0651 2.71 179.0734 C13H9N+ 1 179.073 2.61 180.0816 C13H10N+ 1 180.0808 4.34 181.085 C12[13]CH10N+ 1 181.0847 1.72 182.0978 C13H12N+ 1 182.0964 7.41 183.1049 C13H13N+ 1 183.1043 3.69 191.074 C14H9N+ 1 191.073 5.33 192.0815 C14H10N+ 1 192.0808 3.56 193.0896 C14H11N+ 1 193.0886 5.42 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 128.0507 680 10 139.0546 408 6 151.0538 396 6 152.0624 5256 82 153.0694 984 15 154.0663 352 5 165.0701 1752 27 166.0663 944 14 167.0737 9000 141 168.0768 1584 24 169.065 660 10 177.0585 428 6 178.0656 2552 40 179.0734 6664 105 180.0816 63376 999 181.085 9280 146 182.0978 2164 34 183.1049 332 5 191.074 568 8 192.0815 656 10 193.0896 944 14 //