ACCESSION: UF028904
RECORD_TITLE: 1,8-Pyrenediamine; APCI-ITFT; MS2; CE: 55; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 289
CH$NAME: 1,8-Pyrenediamine
CH$NAME: (8-aminopyren-1-yl)amine
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$LINK: CHEMSPIDER 147933
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 233.10577
MS$FOCUSED_ION: PRECURSOR_M/Z 233.10732
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  216.0809 1900.4 24
  217.0885 78904.1 999
