ACCESSION: MSBNK-Athens_Univ-AU242805
RECORD_TITLE: Aniline Yellow; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.277 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$FOCUSED_ION: BASE_PEAK 198.1017
MS$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$SPLASH: splash10-1000-0900000000-4e8f5260bed474438aae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0596 C10H8+ 1 128.0621 -19.42
  130.0516 C8H6N2+ 1 130.0525 -7.64
  150.0462 C12H6+ 1 150.0464 -1.55
  151.0531 C12H7+ 1 151.0542 -7.18
  152.0601 C12H8+ 1 152.0621 -12.68
  154.0635 C11H8N+ 1 154.0651 -10.58
  155.0599 C10H7N2+ 1 155.0604 -3.35
  156.0538 C9H6N3+ 1 156.0556 -11.45
  157.0628 C9H7N3+ 1 157.0634 -4.03
  167.0697 C12H9N+ 1 167.073 -19.37
  169.0645 C10H7N3+ 1 169.0634 6.33
  179.0607 C12H7N2+ 1 179.0604 1.56
  181.0743 C12H9N2+ 1 181.076 -9.51
  196.0848 C12H10N3+ 1 196.0869 -10.6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  128.0596 372 217
  130.0516 388 226
  150.0462 592 345
  151.0531 368 214
  152.0601 1712 999
  154.0635 344 200
  155.0599 480 280
  156.0538 552 322
  157.0628 608 354
  167.0697 728 424
  169.0645 580 338
  179.0607 404 235
  181.0743 556 324
  196.0848 464 270
//