ACCESSION: MSBNK-CASMI_2016-SM829401
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8294

CH$NAME: 4-Nitroquinoline-1-oxide
CH$NAME: 4-Nitroquinoline N-oxide
CH$NAME: 4-nitro-1-oxidoquinolin-1-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆N₂O₃
CH$EXACT_MASS: 190.03784
CH$SMILES: [O-][N+](=O)c1cc[n+]([O-])c2ccccc12
CH$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: CHEBI 16907
CH$LINK: KEGG C03474
CH$LINK: PUBCHEM CID:5955
CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5740
CH$LINK: COMPTOX DTXSID5025780

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.555 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 191.0449
MS$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 2.3.1

PK$SPLASH: splash10-0007-0900000000-d83c065897842726f4f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.77
  66.0465 C5H6+ 1 66.0464 1.48
  77.0386 C6H5+ 1 77.0386 0.42
  89.0385 C7H5+ 1 89.0386 -0.3
  90.0464 C7H6+ 1 90.0464 0.19
  91.0417 C6H5N+ 1 91.0417 0.11
  93.0571 C6H7N+ 1 93.0573 -1.65
  94.0413 C6H6O+ 1 94.0413 -0.04
  95.0492 C6H7O+ 1 95.0491 0.36
  101.0389 C8H5+ 1 101.0386 3.15
  104.0495 C7H6N+ 1 104.0495 0.22
  105.0336 C7H5O+ 1 105.0335 0.56
  105.0448 C6H5N2+ 1 105.0447 0.75
  105.0574 C7H7N+ 1 105.0573 0.58
  109.0524 C6H7NO+ 1 109.0522 1.42
  116.0495 C8H6N+ 1 116.0495 0.17
  117.0573 C8H7N+ 1 117.0573 0.24
  119.0366 C7H5NO+ 1 119.0366 -0.07
  120.0445 C7H6NO+ 1 120.0444 0.51
  121.0522 C7H7NO+ 1 121.0522 0.13
  128.0495 C9H6N+ 1 128.0495 0.07
  132.0444 C8H6NO+ 1 132.0444 0.09
  133.0522 C8H7NO+ 1 133.0522 0.07
  134.0238 C7H4NO2+ 1 134.0237 0.92
  144.0444 C9H6NO+ 1 144.0444 0.19
  145.0522 C9H7NO+ 1 145.0522 0.03
  148.0392 C8H6NO2+ 1 148.0393 -0.6
  149.0472 C8H7NO2+ 1 149.0471 0.46
  160.0393 C9H6NO2+ 1 160.0393 0.22
  161.0471 C9H7NO2+ 1 161.0471 0.05
  162.0186 C8H4NO3+ 1 162.0186 0.03
  176.0343 C9H6NO3+ 1 176.0342 0.22
  177.0421 C9H7NO3+ 1 177.042 0.24
  180.0292 C8H6NO4+ 1 180.0291 0.09
  191.0451 C9H7N2O3+ 1 191.0451 -0.07
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0388 73443.1 3
  66.0465 74963.8 3
  77.0386 179494.3 7
  89.0385 100651.7 4
  90.0464 621124.3 26
  91.0417 592918.8 25
  93.0571 79588.2 3
  94.0413 39218.5 1
  95.0492 430746.7 18
  101.0389 53423.7 2
  104.0495 1224584.8 51
  105.0336 58852.8 2
  105.0448 119202.5 5
  105.0574 167380 7
  109.0524 39626.7 1
  116.0495 2245603.2 95
  117.0573 369939.4 15
  119.0366 36558.9 1
  120.0445 68990.3 2
  121.0522 47095.4 1
  128.0495 3254929.5 138
  132.0444 1525787.9 64
  133.0522 302759.2 12
  134.0238 79487 3
  144.0444 1078801.6 45
  145.0522 12010581 509
  148.0392 49985.7 2
  149.0472 1538652.6 65
  160.0393 330164.5 14
  161.0471 9279911 393
  162.0186 1224775.4 51
  176.0343 42839 1
  177.0421 3884253.5 164
  180.0292 1063695.4 45
  191.0451 23546920 999
//