ACCESSION: MSBNK-UFZ-UA002701
RECORD_TITLE: 1,8-diaminopyrene; ESI-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 27

CH$NAME: 1,8-diaminopyrene
CH$NAME: pyrene-1,8-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂N₂
CH$EXACT_MASS: 232.1000
CH$SMILES: c4cc2ccc1ccc(N)c3c1c2c(cc3)c4N
CH$IUPAC: InChI=1S/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2
CH$LINK: CAS 30269-04-6
CH$LINK: PUBCHEM CID:169139
CH$LINK: INCHIKEY BLYOXQBERINFDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 147933
CH$LINK: COMPTOX DTXSID40184358

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-014i-0090000000-310f129b856adfcb6141
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.0886 C16H11N+ 1 217.0886 -0.1
  219.0684 C15H9NO+ 1 219.0679 2.58
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  217.0886 230909.4 999
  219.0684 5673 24
//