MassBank Record: UA003505



 1,8-dinitropyrene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA003505
RECORD_TITLE: 1,8-dinitropyrene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 35

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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 292.049 MS$FOCUSED_ION: PRECURSOR_M/Z 292.049 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-03di-0090000000-7a1c43aed555b009450c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 262.0506 C16H8NO3- 1 262.051 -1.4 292.0484 C16H8N2O4- 1 292.049 -1.76 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 262.0506 10957225.1 999 292.0484 115396.6 10 //