ACCESSION: MSBNK-UFZ-UA003701
RECORD_TITLE: 4-Nitroquinoline 1-oxide; 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 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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-03di-0900000000-b4966c5d51af0d4f8e80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 0.95
  90.0465 C7H6+ 1 90.0464 1.31
  91.0418 C6H5N+ 1 91.0417 1.31
  104.0496 C7H6N+ 1 104.0495 0.81
  105.0448 C6H5N2+ 1 105.0447 1
  105.0574 C7H7N+ 1 105.0573 0.76
  116.0496 C8H6N+ 1 116.0495 0.99
  117.0574 C8H7N+ 1 117.0573 0.85
  132.0445 C8H6NO+ 1 132.0444 0.91
  133.0523 C8H7NO+ 1 133.0522 0.94
  143.0606 C9H7N2+ 1 143.0604 1.23
  144.0446 C9H6NO+ 1 144.0444 1.32
  145.0524 C9H7NO+ 1 145.0522 1
  160.0396 C9H6NO2+ 1 160.0393 1.72
  161.0473 C9H7NO2+ 1 161.0471 0.93
  191.0453 C9H7N2O3+ 1 191.0451 1.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0387 230172.7 12
  90.0465 516441 27
  91.0418 117028.9 6
  104.0496 975024.7 51
  105.0448 26183 1
  105.0574 137142.3 7
  116.0496 198784 10
  117.0574 421586.9 22
  132.0445 146333 7
  133.0523 167640.4 8
  143.0606 128078.8 6
  144.0446 338212.2 17
  145.0524 4161363.8 218
  160.0396 129514.7 6
  161.0473 19046784.4 999
  191.0453 607657.4 31
//