ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID5025780

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$FOCUSED_ION: BASE_PEAK 190.0384
MS$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
//