ACCESSION: UF029412
RECORD_TITLE: 1-Nitropyrene; 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 294
CH$NAME: 1-Nitropyrene
CH$NAME: 1-nitropyrene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H9NO2
CH$EXACT_MASS: 247.0633
CH$SMILES: [O-][N+](=O)c4ccc2ccc1cccc3c1c2c4cc3
CH$IUPAC: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
CH$LINK: CAS 5522-43-0
CH$LINK: KEGG C14421
CH$LINK: PUBCHEM CID:21694
CH$LINK: INCHIKEY ALRLPDGCPYIVHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20390
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$FOCUSED_ION: BASE_PEAK 218.09514
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  151.0543 3962.8 12
  152.0619 1264 4
  169.0648 3332.4 10
  175.0542 6830.9 22
  176.0621 1814 5
  177.0699 5912.4 19
  179.0604 4546.4 14
  189.0699 15438.6 49
  193.0647 2052.8 6
  199.0545 1322.4 4
  200.062 302481.5 975
  201.0698 309806 999
  202.0653 2232.7 7
  202.0776 13208 42
  203.0603 2437 7
  203.0735 1046.7 3
  205.0647 70944.4 228
  220.0762 1321.7 4
  229.076 4477.7 14
  233.0601 1277 4
