ACCESSION: MSBNK-Athens_Univ-AU565408
RECORD_TITLE: Sudan IV; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5654

CH$NAME: Sudan IV
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₀N₄O
CH$EXACT_MASS: 380.1637113
CH$SMILES: Cc1ccccc1/N=N/c2ccc(c(c2)C)/N=N/c3c4ccccc4ccc3O
CH$IUPAC: InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+
CH$LINK: CAS 85-83-6
CH$LINK: INCHIKEY RCTGMCJBQGBLKT-PAMTUDGESA-N
CH$LINK: CHEMSPIDER 11252033
CH$LINK: COMPTOX DTXSID8041743

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.314 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 381.171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0039000000-944027d23e1ff69ae396
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0709 C7H8N3+ 2 134.0713 -3
  143.0469 C8H5N3+ 2 143.0478 -6.39
  151.0955 C7H11N4+ 2 151.0978 -15.09
  156.0442 C10H6NO+ 2 156.0444 -1.43
  171.0561 C10H7N2O+ 1 171.0553 4.77
  181.086 C13H11N+ 1 181.0886 -14.11
  195.1228 C9H15N4O+ 1 195.124 -6.51
  207.0922 C14H11N2+ 1 207.0917 2.5
  209.1065 C14H13N2+ 1 209.1073 -3.87
  210.1035 C15H14O+ 2 210.1039 -1.85
  224.117 C14H14N3+ 2 224.1182 -5.44
  225.1243 C14H15N3+ 2 225.126 -7.75
  226.1309 C14H16N3+ 2 226.1339 -13.12
  227.1366 C13[13]CH16N3+ 1 227.1378 -5.12
  251.0469 C17H5N3+ 2 251.0478 -3.66
  261.1012 C17H13N2O+ 1 261.1022 -3.99
  262.1074 C17H14N2O+ 1 262.1101 -9.97
  275.1145 C18H15N2O+ 1 275.1179 -12.37
  276.1118 C17H14N3O+ 1 276.1131 -4.89
  277.1147 C16[13]CH14N3O+ 1 277.117 -8.58
  381.171 C24H21N4O+ 1 381.171 0.1
  382.1738 C23[13]CH21N4O+ 1 382.1749 -2.93
  383.1756 C22[13]C2H21N4O+ 1 383.1782 -6.79
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  134.0709 1052 11
  143.0469 1400 15
  151.0955 492 5
  156.0442 2836 32
  171.0561 540 6
  181.086 656 7
  195.1228 948 10
  207.0922 476 5
  209.1065 912 10
  210.1035 468 5
  224.117 11756 133
  225.1243 11972 136
  226.1309 3900 44
  227.1366 440 5
  251.0469 460 5
  261.1012 1424 16
  262.1074 880 10
  275.1145 1120 12
  276.1118 4376 49
  277.1147 1304 14
  381.171 87652 999
  382.1738 27320 311
  383.1756 2804 31
//