ACCESSION: MSBNK-UFZ-UA003905
RECORD_TITLE: 1,3-dinitrobenzene; 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 39

CH$NAME: 1,3-dinitrobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄N₂O₄
CH$EXACT_MASS: 168.0171
CH$SMILES: c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
CH$IUPAC: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
CH$LINK: CAS 99-65-0
CH$LINK: PUBCHEM CID:7452
CH$LINK: INCHIKEY WDCYWAQPCXBPJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7172
CH$LINK: COMPTOX DTXSID9024065

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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$FOCUSED_ION: BASE_PEAK 168.0177
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0177
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$SPLASH: splash10-000i-0900000000-38869faeae4bd7e73217
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
138.0196 C6H4NO3- 1 138.0197 -0.48
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
138.0196 1926584 999
//