ACCESSION: MSBNK-Athens_Univ-AU242804
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.250 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$FOCUSED_ION: BASE_PEAK 198.102
MS$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$SPLASH: splash10-0uxr-0900000000-5c64c3121d8e20fcebb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0473 C10H6+ 1 126.0464 7.28
  128.0493 C9H6N+ 1 128.0495 -1.37
  128.0604 C10H8+ 1 128.0621 -12.85
  141.0666 C11H9+ 1 141.0699 -23.13
  150.0464 C12H6+ 1 150.0464 -0.24
  152.061 C12H8+ 1 152.0621 -6.63
  154.064 C11H8N+ 1 154.0651 -7.11
  155.0593 C10H7N2+ 1 155.0604 -7.12
  157.0616 C9H7N3+ 1 157.0634 -11.55
  167.0716 C12H9N+ 1 167.073 -7.93
  168.0789 C12H10N+ 1 168.0808 -11.36
  169.065 C10H7N3+ 1 169.0634 8.95
  169.0889 C12H11N+ 1 169.0886 1.8
  179.0579 C12H7N2+ 1 179.0604 -13.66
  181.0747 C12H9N2+ 1 181.076 -7.4
  182.0763 C11[13]CH9N2+ 1 182.0799 -19.69
  196.0844 C12H10N3+ 1 196.0869 -12.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  126.0473 320 76
  128.0493 376 90
  128.0604 608 146
  141.0666 396 95
  150.0464 300 72
  152.061 4160 999
  154.064 708 170
  155.0593 532 127
  157.0616 536 128
  167.0716 668 160
  168.0789 1300 312
  169.065 692 166
  169.0889 732 175
  179.0579 548 131
  181.0747 1316 316
  182.0763 312 74
  196.0844 688 165
//