MassBank Record: UA000401



 Benzo[h]quinoline; 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: UA000401
RECORD_TITLE: Benzo[h]quinoline; 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 4

CH$NAME: Benzo[h]quinoline CH$NAME: phenanthridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H9N CH$EXACT_MASS: 179.0735 CH$SMILES: c1ccc2c(c1)cnc1ccccc21 CH$IUPAC: InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H CH$LINK: CAS 229-87-8 CH$LINK: PUBCHEM CID:9189 CH$LINK: INCHIKEY RDOWQLZANAYVLL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8834
AC$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 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-0900000000-555dffb405fa33d91948 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.062 C12H8+ 1 152.0621 -0.47 180.0806 C13H10N+ 1 180.0808 -0.92 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 152.062 163282.8 1 180.0806 99249032.4 999 //