MassBank Record: UA001001



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

ACCESSION: UA001001
RECORD_TITLE: Benz[c]acridine; ESI-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 10

CH$NAME: Benz[c]acridine CH$NAME: benzo[a]acridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H11N CH$EXACT_MASS: 229.0891 CH$SMILES: c1ccc2c(c1)ccc1nc3ccccc3cc21 CH$IUPAC: InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H CH$LINK: CAS 225-51-4 CH$LINK: KEGG C19337 CH$LINK: PUBCHEM CID:9180 CH$LINK: INCHIKEY JEGZRTMZYUDVBF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8825
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI 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$FOCUSED_ION: BASE_PEAK 230.0964 MS$FOCUSED_ION: PRECURSOR_M/Z 230.0964 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$SPLASH: splash10-001i-0090000000-f693d2316500ebb8116d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 202.0777 C16H10+ 1 202.0777 -0.21 229.0879 C17H11N+ 1 229.0886 -2.97 230.0964 C17H12N+ 1 230.0964 -0.16 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 202.0777 80314.7 1 229.0879 71095.4 1 230.0964 51867113.6 999 //