ACCESSION: UF029509
RECORD_TITLE: 1,8-Dinitropyrene; APCI-ITFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  168.0288 1089.4 10
  187.0484 1397.3 13
  188.0626 23505.2 221
  189.0705 4811.1 45
  190.0657 55393 521
  192.0576 8414.5 79
  200.0627 33149.3 312
  201.058 2961.2 27
  201.0705 1641.8 15
  203.0611 2125.1 20
  204.0576 15158.2 142
  216.0576 106131.3 999
  217.0655 4309.2 40
  218.0608 1842.2 17
  220.0525 35865.5 337
  229.053 26046.4 245
  230.0608 3648.9 34
  233.0478 3087.7 29
  244.0642 1434 13
  246.0557 54066.2 508
  248.0476 11420 107
  250.0506 2875.3 27
  261.0429 5522.7 51
  274.0621 6654 62
  278.0455 1427.3 13
