ACCESSION: MSBNK-UFZ-UA003503
RECORD_TITLE: 1,8-dinitropyrene; 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 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$LINK: CHEMSPIDER 35849
CH$LINK: COMPTOX DTXSID2073514

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: BASE_PEAK 293.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0557
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$SPLASH: splash10-004i-0090000000-b6c9bd1575c1e976c58a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0734 C14H9N+ 1 191.073 2.25
  217.065 C16H9O+ 1 217.0648 1.1
  219.0681 C15H9NO+ 1 219.0679 0.93
  233.0599 C16H9O2+ 1 233.0597 0.66
  235.0628 C15H9NO2+ 1 235.0628 0.26
  246.0551 C16H8NO2+ 1 246.055 0.55
  247.0629 C16H9NO2+ 1 247.0628 0.57
  259.0503 C16H7N2O2+ 1 259.0502 0.53
  263.0579 C16H9NO3+ 1 263.0577 0.89
  276.053 C16H8N2O3+ 1 276.0529 0.02
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  191.0734 9120.1 1
  217.065 18422.2 3
  219.0681 8016 1
  233.0599 16685.8 3
  235.0628 9004.4 1
  246.0551 61793.4 11
  247.0629 740407.9 142
  259.0503 9769 1
  263.0579 59730.6 11
  276.053 5179512.4 999
//