ACCESSION: UF029508
RECORD_TITLE: 1,8-Dinitropyrene; APCI-ITFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  188.0627 3513.7 21
  189.0707 2158.1 13
  190.0657 24819.1 152
  191.0736 1572.6 9
  200.0625 5241.1 32
  201.0706 1991.9 12
  203.0609 2151.5 13
  204.0574 5687.3 34
  205.0652 1299.4 7
  216.0576 43743.7 268
  217.0655 7599.5 46
  218.061 2267.1 13
  220.0526 25807.4 158
  229.0529 37256.2 228
  230.0608 5597.5 34
  231.0558 4508.1 27
  233.0479 3403.6 20
  233.0604 2000.7 12
  244.0639 1488.5 9
  246.0557 162959.8 999
  248.0477 5200.9 31
  250.0507 10779.4 66
  259.051 19003.5 116
  261.043 7710.4 47
  274.062 18693 114
  276.0539 34227.8 209
  278.0459 6587.3 40
