ACCESSION: MSBNK-UFZ-UA002603
RECORD_TITLE: 1,3-diaminopyrene; 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 26

CH$NAME: 1,3-diaminopyrene
CH$NAME: pyrene-1,3-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂N₂
CH$EXACT_MASS: 232.1000
CH$SMILES: c1cc2ccc3c(cc(c4c3c2c(c1)cc4)N)N
CH$IUPAC: InChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2
CH$LINK: CAS 92821-64-2
CH$LINK: PUBCHEM CID:13262724
CH$LINK: INCHIKEY WOFKFNZIJZWWPZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23254568
CH$LINK: COMPTOX DTXSID90532860

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$FOCUSED_ION: BASE_PEAK 233.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1073
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$SPLASH: splash10-014i-0090000000-b342e2a49b026bde8bf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.07 C15H9+ 1 189.0699 0.44
  215.0726 C16H9N+ 1 215.073 -1.86
  216.0806 C16H10N+ 1 216.0808 -0.95
  217.0883 C16H11N+ 1 217.0886 -1.2
  232.0993 C16H12N2+ 1 232.0995 -0.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  189.07 171315.3 21
  215.0726 16631.1 2
  216.0806 7894856.8 999
  217.0883 754744.9 95
  232.0993 10911.4 1
//