MassBank Record: UA003403



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

ACCESSION: UA003403
RECORD_TITLE: 1-nitropyrene; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
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 34

CH$NAME: 1-nitropyrene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H9NO2 CH$EXACT_MASS: 247.0633 CH$SMILES: [O-][N+](=O)c4ccc2ccc1cccc3c1c2c4cc3 CH$IUPAC: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H CH$LINK: CAS 5522-43-0 CH$LINK: KEGG C14421 CH$LINK: PUBCHEM CID:21694 CH$LINK: INCHIKEY ALRLPDGCPYIVHP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 20390
AC$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 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 248.0706 MS$FOCUSED_ION: PRECURSOR_M/Z 248.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ 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: splash10-001i-0090000000-c7acc143f8a75d6b958e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 190.0783 C15H10+ 1 190.0777 3.04 200.0612 C16H8+ 1 200.0621 -4.31 201.0696 C16H9+ 1 201.0699 -1.43 202.0781 C16H10+ 1 202.0777 2.17 217.0653 C16H9O+ 1 217.0648 2.3 218.073 C16H10O+ 1 218.0726 1.9 231.068 C16H9NO+ 1 231.0679 0.45 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 190.0783 21232.4 1 200.0612 24918.4 1 201.0696 126638.3 7 202.0781 2658928.1 156 217.0653 41841 2 218.073 570859.4 33 231.068 16959462.8 999 //