ACCESSION: UF029510
RECORD_TITLE: 1,8-Dinitropyrene; APCI-ITFT; MS2; CE: 90; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  163.0545 2432.1 28
  164.0626 1998 23
  176.0628 1253.6 14
  187.0548 4155 47
  188.0626 61075.3 703
  189.0704 5264.5 60
  190.0656 36018.1 415
  192.0575 17029.7 196
  200.0626 75309 867
  201.0578 12643.8 145
  201.0703 1743.3 20
  204.0575 28847.5 332
  208.0523 2781.6 32
  216.0575 86700.1 999
  220.0525 28398.4 327
  229.053 10344.9 119
  233.0477 1067.3 12
  246.0556 4556.6 52
  248.0476 10721.5 123
  261.0429 1514.7 17
