ACCESSION: UF029711
RECORD_TITLE: 4-Nitroquinoline 1-oxide; APCI-ITFT; MS2; CE: 105; 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 105 (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: 19
PK$PEAK: m/z int. rel.int.
  77.0388 4218.4 17
  89.0389 9292.7 37
  91.042 1614.7 6
  91.0545 2770.6 11
  101.0389 2204.3 8
  104.0498 2598 10
  105.0452 2528.6 10
  116.0499 30377.3 122
  117.0577 1536.3 6
  119.0497 2781.4 11
  128.0499 246949.4 999
  129.0451 92868.1 375
  137.0088 2753.2 11
  145.0527 13349.9 54
  149.0454 1158.6 4
  151.0247 2599 10
  153.0039 5667.8 22
  171.0146 1500.3 6
  177.0426 1687.6 6
