MassBank Record: UA003003



 Carbamazepine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA003003
RECORD_TITLE: Carbamazepine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 30

CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12N2O CH$EXACT_MASS: 236.0950 CH$SMILES: c1ccc2c(c1)C=Cc1ccccc1N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: KEGG C06868 CH$LINK: PUBCHEM CID:2554 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2457
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 237.1022 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-0006-0900000000-25b86b23833bee39c759 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 192.0809 C14H10N+ 1 192.0808 0.86 193.0884 C14H11N+ 1 193.0886 -1.14 194.0964 C14H12N+ 1 194.0964 -0.29 220.0754 C15H10NO+ 1 220.0757 -1.14 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 192.0809 551893.1 57 193.0884 21059.5 2 194.0964 9522003 999 220.0754 684852.6 71 //