MassBank Record: UA000804



 A alpha C; 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: UA000804
RECORD_TITLE: A alpha C; 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 8

CH$NAME: A alpha C CH$NAME: 9H-pyrido[2,3-b]indol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H9N3 CH$EXACT_MASS: 183.0796 CH$SMILES: c1ccc2c(c1)c1c([nH]2)nc(cc1)N CH$IUPAC: InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14) CH$LINK: CAS 26148-68-5 CH$LINK: KEGG C19186 CH$LINK: PUBCHEM CID:62805 CH$LINK: INCHIKEY FJTNLJLPLJDTRM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 56541
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$FOCUSED_ION: BASE_PEAK 182.0724 MS$FOCUSED_ION: PRECURSOR_M/Z 182.0724 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$SPLASH: splash10-0006-0900000000-3bdfae9d7010d49fc99a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 141.0458 C9H5N2- 1 141.0458 -0.3 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 141.0458 29611.7 999 //