MassBank Record: SM808601



 Diphenylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM808601
RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8086

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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.409 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-2900000000-fb75046ab3bb2dcf4fe0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.51 92.0494 C6H6N+ 1 92.0495 -0.66 93.0572 C6H7N+ 1 93.0573 -0.75 124.0755 C7H10NO+ 1 124.0757 -1.26 128.062 C10H8+ 1 128.0621 -0.66 143.0855 C11H11+ 1 143.0855 0.06 152.0621 C12H8+ 1 152.0621 0.6 153.0697 C12H9+ 1 153.0699 -0.87 155.0729 C11H9N+ 1 155.073 -0.2 168.0814 C12H10N+ 1 168.0808 3.44 169.0885 C12H11N+ 1 169.0886 -0.34 170.0963 C12H12N+ 1 170.0964 -0.77 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 65.0386 457652.9 6 92.0494 9904585 134 93.0572 11863854 160 124.0755 174298.6 2 128.062 187711.9 2 143.0855 353644.8 4 152.0621 212281.1 2 153.0697 931235.9 12 155.0729 187481.4 2 168.0814 92539.6 1 169.0885 230447.5 3 170.0963 73664448 999 //