MassBank Record: AU242802

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Aniline Yellow; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU242802
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2428

CH$NAME: Aniline Yellow
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N3
CH$EXACT_MASS: 197.09529739999999264910002239048480987548828125
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$LINK: CHEMSPIDER 5828
CH$LINK: COMPTOX DTXSID6024460
CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 198.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-ebe090f51110a6939f74
PK$ANNOTATION: 128.0613 C10H8+ 1 128.0621 -5.96
  152.0604 C12H8+ 1 152.0621 -10.81
  153.0682 C12H9+ 1 153.0699 -10.93
  155.07 C11H9N+ 1 155.073 -19.18
  169.0869 C12H11N+ 1 169.0886 -9.97
  170.094 C12H12N+ 1 170.0964 -14.04
  181.0727 C12H9N2+ 1 181.076 -18.51
  182.0803 C12H10N2+ 1 182.0838 -19.37
  196.085 C12H10N3+ 1 196.0869 -10.04
  198.1015 C12H12N3+ 1 198.1026 -5.66
  199.1039 C11[13]CH12N3+ 1 199.1065 -12.81
  200.1071 C10[13]C2H12N3+ 1 200.1098 -13.84
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  128.0613 1256 8
  152.0604 4872 33
  153.0682 3432 23
  155.07 724 5
  169.0869 4212 29
  170.094 1388 9
  181.0727 3328 23
  182.0803 824 5
  196.085 1252 8
  198.1015 143760 999
  199.1039 20084 139
  200.1071 1596 11
//