ACCESSION: UF029505
RECORD_TITLE: 1,8-Dinitropyrene; APCI-ITFT; MS2; CE: 65; 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 295
CH$NAME: 1,8-Dinitropyrene
CH$NAME: 1,8-dinitropyrene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H8N2O4
CH$EXACT_MASS: 292.0484
CH$SMILES: [O-][N+](=O)c4ccc2ccc1ccc([N+]([O-])=O)c3c1c2c4cc3
CH$IUPAC: InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
CH$LINK: CAS 42397-65-9
CH$LINK: KEGG C14423
CH$LINK: PUBCHEM CID:39185
CH$LINK: INCHIKEY BLYXNIHKOMELAP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35849
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 355.06946
MS$FOCUSED_ION: PRECURSOR_M/Z 293.05568
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  162.046 926.7 1
  187.0475 1234.7 1
  217.0653 1780.1 2
  233.0604 1437.8 2
  246.0559 6917.4 10
  247.0636 88156.4 133
  263.0587 5822.1 8
  276.0539 659868.4 999
