ACCESSION: MSBNK-Athens_Univ-AU565407
RECORD_TITLE: Sudan IV; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 680.4833
MS$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$SPLASH: splash10-001i-0009000000-12329059693e19d8c430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  195.1218 C9H15N4O+ 1 195.124 -11.68
  224.1171 C14H14N3+ 2 224.1182 -5.19
  225.1272 C16H17O+ 2 225.1274 -0.81
  381.1726 C24H21N4O+ 1 381.171 4.24
  382.1745 C23[13]CH21N4O+ 1 382.1749 -1.12
  383.1796 C22[13]C2H21N4O+ 1 383.1782 3.65
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  195.1218 708 5
  224.1171 784 6
  225.1272 1704 13
  381.1726 125268 999
  382.1745 35504 283
  383.1796 4036 32
//