MassBank Record: UA000303



 Acridine; 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: UA000303
RECORD_TITLE: Acridine; 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 3

CH$NAME: Acridine CH$NAME: acridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H9N CH$EXACT_MASS: 179.0735 CH$SMILES: c1ccc2c(c1)cc1ccccc1n2 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: KEGG C20141 CH$LINK: PUBCHEM CID:9215 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8860
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$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$FOCUSED_ION: BASE_PEAK 180.0808 MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808 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$SPLASH: splash10-001i-0900000000-0807f654df1b8d4b93e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 180.0807 C13H10N+ 1 180.0808 -0.48 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 180.0807 5176793.6 999 //