MassBank Record: UA003703



 4-Nitroquinoline 1-oxide; 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: UA003703
RECORD_TITLE: 4-Nitroquinoline 1-oxide; 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 37

CH$NAME: 4-Nitroquinoline 1-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6N2O3 CH$EXACT_MASS: 190.0378 CH$SMILES: c1ccc2c(c1)c(cc[n+]2[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H CH$LINK: CAS 56-57-5 CH$LINK: KEGG C03474 CH$LINK: PUBCHEM CID:5955 CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5740
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$FOCUSED_ION: BASE_PEAK 191.0451 MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 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$SPLASH: splash10-03di-0900000000-8d1fcc9f1714b8d3f593 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.0132 C8H3O2+ 1 131.0128 3.77 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 90.047 24890.34614 23 104.0501 46846.67354 43 117.058 22388.99185 21 131.0132 1372.9 1 144.0454 18033.96359 16 145.0532 220223.5213 206 160.0405 12276.71571 11 161.0483 1064055.929 999 174.0436 173911.0456 163 //