MassBank Record: UA003705



 4-Nitroquinoline 1-oxide; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA003705
RECORD_TITLE: 4-Nitroquinoline 1-oxide; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$FOCUSED_ION: BASE_PEAK 190.0384 MS$FOCUSED_ION: PRECURSOR_M/Z 190.0384 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- MS$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$SPLASH: splash10-03di-0900000000-a300da2205c0ac25326b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0505 C8H6N- 1 116.0506 -0.97 118.0297 C7H4NO- 1 118.0298 -1.08 131.0376 C8H5NO- 1 131.0377 -0.86 132.0454 C8H6NO- 1 132.0455 -0.66 142.0298 C9H4NO- 1 142.0298 -0.47 143.0376 C9H5NO- 1 143.0377 -0.51 144.0454 C9H6NO- 1 144.0455 -0.54 159.0325 C9H5NO2- 1 159.0326 -0.42 160.0402 C9H6NO2- 1 160.0404 -1.14 161.0355 C8H5N2O2- 1 161.0357 -1 173.0355 C9H5N2O2- 1 173.0357 -0.99 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 116.0505 77212.4 15 118.0297 37338.6 7 131.0376 10250.3 2 132.0454 31617.2 6 142.0298 45165.8 9 143.0376 16135.8 3 144.0454 139322.2 27 159.0325 25732.4 5 160.0402 4994472.2 999 161.0355 11756.2 2 173.0355 19301 3 //