ACCESSION: UF024709
RECORD_TITLE: 1,4-Benzenediamine; APCI-ITFT; MS2; CE: 75; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 247
CH$NAME: 1,4-Benzenediamine
CH$NAME: benzene-1,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8N2
CH$EXACT_MASS: 108.06875
CH$SMILES: NC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
CH$LINK: CAS 106-50-3
CH$LINK: PUBCHEM CID:7814
CH$LINK: INCHIKEY CBCKQZAAMUWICA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835179
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 103.07519
MS$FOCUSED_ION: PRECURSOR_M/Z 109.07602
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0386 1492 47
  67.0542 2640 84
  81.0699 1605.5 51
  92.0495 12850.8 409
  108.0682 2034.7 64
  109.076 31382.2 999
