ACCESSION: MSBNK-UFZ-UF414104
RECORD_TITLE: 4-Aminoazobenzene; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-004i-9100000000-12cff3865d35f9f32f3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.08
  53.0386 C4H5+ 1 53.0386 1
  77.0388 C6H5+ 1 77.0386 2.69
  92.0498 C6H6N+ 1 92.0495 3.4
  93.0576 C6H7N+ 1 93.0573 3.37
  94.0416 C6H6O+ 1 94.0413 3.33
  95.0495 C6H7O+ 1 95.0491 3.87
  105.0451 C6H5N2+ 1 105.0447 3.2
  143.0862 C11H11+ 1 143.0855 4.83
  169.0893 C12H11N+ 1 169.0886 4.23
  181.0765 C12H9N2+ 1 181.076 2.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0229 6284.3 7
  53.0386 8130.9 10
  77.0388 805303.5 999
  92.0498 9574.2 11
  93.0576 17814.9 22
  94.0416 9050.5 11
  95.0495 33585.8 41
  105.0451 184919.6 229
  143.0862 2978.9 3
  169.0893 3241.2 4
  181.0765 4301 5
//