ACCESSION: MSBNK-Athens_Univ-AU565301
RECORD_TITLE: Sudan III; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 15.482 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$FOCUSED_ION: BASE_PEAK 338.3442
MS$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$SPLASH: splash10-0udi-0009000000-b02b307553e22915fa32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0441 C10H6NO+ 2 156.0444 -1.6
  197.0954 C12H11N3+ 2 197.0947 3.11
  198.1026 C12H12N3+ 2 198.1026 0.19
  353.1421 C22H17N4O+ 1 353.1397 6.93
  354.1448 C21[13]CH17N4O+ 1 354.1436 3.44
  355.148 C20[13]C2H17N4O+ 1 355.1469 2.99
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  156.0441 1184 6
  197.0954 2516 14
  198.1026 1156 6
  353.1421 174360 999
  354.1448 35700 204
  355.148 6212 35
//