ACCESSION: MSBNK-Athens_Univ-AU565302
RECORD_TITLE: Sudan III; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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 5653

CH$NAME: Sudan III
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₆N₄O
CH$EXACT_MASS: 352.1324111
CH$SMILES: c1ccc(cc1)/N=N\c2ccc(cc2)/N=N/c3c4ccccc4ccc3O
CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23-,26-25+
CH$LINK: CAS 85-86-9
CH$LINK: INCHIKEY FHNINJWBTRXEBC-HXEHWPEMSA-N
CH$LINK: CHEMSPIDER 16736189
CH$LINK: COMPTOX DTXSID3041742

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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 15.499 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$FOCUSED_ION: BASE_PEAK 338.3448
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1397
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$SPLASH: splash10-0udi-0309000000-d511003a5d55c5da1c9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0562 C6H6N3+ 2 120.0556 5.14
  128.0509 C9H6N+ 1 128.0495 11.26
  128.1077 C7H14NO+ 2 128.107 5.46
  135.1175 C10H15+ 1 135.1168 5
  142.123 C8H16NO+ 2 142.1226 2.54
  143.0499 C10H7O+ 2 143.0491 5.54
  149.1335 C11H17+ 1 149.1325 6.98
  156.045 C10H6NO+ 2 156.0444 4.22
  156.1389 C7H16N4+ 1 156.1369 12.52
  157.0483 C9[13]CH6NO+ 1 157.0483 0.14
  171.0554 C10H7N2O+ 1 171.0553 0.51
  196.0878 C14H12O+ 2 196.0883 -2.24
  197.0955 C14H13O+ 2 197.0961 -2.75
  198.103 C12H12N3+ 2 198.1026 1.91
  199.1061 C11[13]CH12N3+ 1 199.1065 -1.81
  247.0896 C16H11N2O+ 1 247.0866 12.29
  248.0958 C16H12N2O+ 1 248.0944 5.51
  336.1367 C22H16N4+ 1 336.1369 -0.79
  353.1432 C22H17N4O+ 1 353.1397 9.93
  354.146 C21[13]CH17N4O+ 1 354.1436 6.67
  355.1486 C20[13]C2H17N4O+ 1 355.1469 4.75
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  120.0562 1340 10
  128.0509 1196 9
  128.1077 872 6
  135.1175 1628 12
  142.123 664 5
  143.0499 856 6
  149.1335 1292 9
  156.045 15028 116
  156.1389 940 7
  157.0483 1740 13
  171.0554 648 5
  196.0878 13788 106
  197.0955 21820 168
  198.103 9472 73
  199.1061 1364 10
  247.0896 800 6
  248.0958 2700 20
  336.1367 1484 11
  353.1432 129140 999
  354.146 30356 234
  355.1486 4108 31
//