ACCESSION: UF029414
RECORD_TITLE: 1-Nitropyrene; APCI-ITFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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.
  102.0464 3364.5 8
  150.0464 87620.1 226
  151.0542 25169.4 65
  152.0619 1678.8 4
  155.0604 1632.9 4
  167.0493 1395.7 3
  169.0648 13625.2 35
  174.0464 85095.7 219
  175.0542 12110 31
  179.0604 14994.4 38
  189.07 3034.6 7
  193.065 2699.7 6
  198.0464 39079.9 100
  199.0542 83951.8 216
  200.062 386672.5 999
  201.058 1295 3
  201.0697 3498.8 9
  203.0491 6225.6 16
  203.0603 5932.7 15
  217.0648 18934.2 48
