ACCESSION: UF029712
RECORD_TITLE: 4-Nitroquinoline 1-oxide; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 297
CH$NAME: 4-Nitroquinoline 1-oxide
CH$NAME: 4-nitro-1-oxidanidyl-quinolin-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$LINK: CHEBI 16907
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 355.06931
MS$FOCUSED_ION: PRECURSOR_M/Z 191.04512
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  75.0231 7857.6 48
  77.0388 7384.1 45
  83.0005 982.3 6
  89.0389 16915.2 105
  91.0546 3183.2 19
  95.0494 1357.2 8
  101.039 7703.3 47
  104.0499 1904.3 11
  105.0451 3028.1 18
  116.0499 16401.2 102
  119.0495 7493.9 46
  128.0499 150299.8 935
  129.0451 160416.6 999
  137.0089 3163.9 19
  145.0527 2197.9 13
  151.0247 1875.7 11
  153.0039 6798.7 42
  171.0145 1374.6 8
