ACCESSION: MSBNK-UFZ-UF414103
RECORD_TITLE: 4-Aminoazobenzene; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4141

CH$NAME: 4-Aminoazobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N₃
CH$EXACT_MASS: 197.0953
CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+
CH$LINK: CAS 60-09-3
CH$LINK: CHEBI 233869
CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N
CH$LINK: CHEMSPIDER 5828
CH$LINK: COMPTOX DTXSID6024460

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-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 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.336 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1032
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
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 2.2.1

PK$SPLASH: splash10-0002-3900000000-9e32d1b72d3dd5cabee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.56
  53.0387 C4H5+ 1 53.0386 1.72
  77.0388 C6H5+ 1 77.0386 3.28
  92.0499 C6H6N+ 1 92.0495 4.89
  93.0577 C6H7N+ 1 93.0573 4.11
  94.0418 C6H6O+ 1 94.0413 4.87
  95.0496 C6H7O+ 1 95.0491 4.43
  105.0451 C6H5N2+ 1 105.0447 3.71
  143.086 C11H11+ 1 143.0855 3.34
  198.1034 C12H12N3+ 1 198.1026 4.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.023 3011.6 1
  53.0387 6493.9 4
  77.0388 642691.9 424
  92.0499 8332.2 5
  93.0577 13641.1 9
  94.0418 5566.9 3
  95.0496 25238.4 16
  105.0451 147767.2 97
  143.086 2260.9 1
  198.1034 1510987.9 999
//