ACCESSION: UF024809
RECORD_TITLE: Diphenylamine; 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 248
CH$NAME: Diphenylamine
CH$NAME: N-phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N
CH$EXACT_MASS: 169.08915
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
CH$LINK: CAS 122-39-4
CH$LINK: CHEBI 4640
CH$LINK: KEGG C11016
CH$LINK: PUBCHEM CID:11487
CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11003
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 170.09637
MS$FOCUSED_ION: PRECURSOR_M/Z 170.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0386 43195.8 41
  77.0386 4531.2 4
  92.0495 524278.2 501
  93.0572 1043474.2 999
  95.0491 1800.5 1
  105.0447 2903.1 2
  110.06 6123.4 5
  115.0542 10697.8 10
  128.062 23424.4 22
  129.0699 2375.7 2
  130.0652 2679.4 2
  141.0698 1564.1 1
  142.0651 6566 6
  143.0732 1609.8 1
  143.0855 19475.5 18
  151.0545 1392.6 1
  152.062 52106.8 49
  153.0698 104491.6 100
  154.0651 6168.4 5
  154.0776 2058.4 1
  155.0729 15993.5 15
  168.0808 11859.8 11
  169.0648 2517.8 2
  169.0885 48368.1 46
  170.0963 721318.6 690
  179.0607 1143.1 1
  181.076 1616.6 1
