ACCESSION: MSBNK-UFZ-UA003405
RECORD_TITLE: 1-nitropyrene; 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 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$LINK: CHEMSPIDER 20390
CH$LINK: COMPTOX DTXSID6020983

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$FOCUSED_ION: BASE_PEAK 247.0639
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0639
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$SPLASH: splash10-014i-0090000000-2c1ea7ee1a71be368ee4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.0222 C14H2N2- 1 198.0223 -0.54
  217.0655 C16H9O- 1 217.0659 -1.74
  247.0635 C16H9NO2- 1 247.0639 -1.36
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  198.0222 6113.7 1
  217.0655 4934785.7 999
  247.0635 109449.6 22
//