ACCESSION: MSBNK-Athens_Univ-AU242803
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: 30 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: 197.0952974
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.284 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$FOCUSED_ION: BASE_PEAK 198.1018
MS$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$SPLASH: splash10-0uxs-0900000000-63fde5046688c3c5b3b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0616 C10H8+ 1 128.0621 -3.35
  141.0703 C11H9+ 1 141.0699 3.14
  151.0545 C12H7+ 1 151.0542 2.12
  152.0602 C12H8+ 1 152.0621 -12.41
  154.0638 C11H8N+ 1 154.0651 -8.62
  167.0732 C12H9N+ 1 167.073 1.64
  168.08 C12H10N+ 1 168.0808 -4.34
  169.0634 C10H7N3+ 1 169.0634 -0.05
  169.088 C12H11N+ 1 169.0886 -3.55
  181.0737 C12H9N2+ 1 181.076 -12.65
  182.0803 C12H10N2+ 1 182.0838 -19.36
  183.0762 C11H9N3+ 1 183.0791 -15.66
  196.0862 C12H10N3+ 1 196.0869 -3.47
  197.0903 C12H11N3+ 1 197.0947 -22.69
  198.1004 C12H12N3+ 1 198.1026 -11.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  128.0616 588 128
  141.0703 368 80
  151.0545 356 77
  152.0602 4580 999
  154.0638 556 121
  167.0732 440 95
  168.08 576 125
  169.0634 696 151
  169.088 2024 441
  181.0737 1612 351
  182.0803 568 123
  183.0762 408 88
  196.0862 1184 258
  197.0903 660 143
  198.1004 2464 537
//