ACCESSION: MSBNK-Athens_Univ-AU565106
RECORD_TITLE: Sudan I; LC-ESI-QTOF; MS2; CE: RAMP 19.8-29.7 eV; R=35000; [M+H]+
DATE: 2016.02.29
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 5651

CH$NAME: Sudan I
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₂N₂O
CH$EXACT_MASS: 248.0949630
CH$SMILES: c1ccc(cc1)/N=N/c2c3ccccc3ccc2O
CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+
CH$LINK: CAS 842-07-9
CH$LINK: CHEBI 30958
CH$LINK: KEGG C19525
CH$LINK: INCHIKEY MRQIXHXHHPWVIL-ISLYRVAYSA-N
CH$LINK: CHEMSPIDER 10296256
CH$LINK: COMPTOX DTXSID90873447

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 19.8-29.7 eV
AC$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 13.480 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$FOCUSED_ION: BASE_PEAK 60.0546
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1022
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$SPLASH: splash10-053r-1970000000-c8e90c99439e99235a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0484 C3H7O+ 1 59.0491 -11.75
  93.0559 C6H7N+ 1 93.0573 -15.15
  119.0832 C9H11+ 1 119.0855 -19.21
  128.0481 C9H6N+ 1 128.0495 -10.92
  146.0592 C9H8NO+ 1 146.06 -5.87
  156.0427 C10H6NO+ 1 156.0444 -10.58
  157.0468 C9[13]CH6NO+ 1 157.0483 -9.47
  175.0545 C14H7+ 1 175.0542 1.39
  192.0612 C14H8O+ 1 192.057 22.19
  204.0802 C15H10N+ 1 204.0808 -2.86
  231.0912 C16H11N2+ 1 231.0917 -2.09
  232.0743 C16H10NO+ 1 232.0757 -5.89
  232.0982 C16H12N2+ 1 232.0995 -5.58
  233.0826 C16H11NO+ 1 233.0835 -3.73
  233.1 C15[13]CH12N2+ 1 233.1034 -14.79
  248.0928 C16H12N2O+ 1 248.0944 -6.46
  249.1 C16H13N2O+ 1 249.1022 -8.99
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.0484 504 50
  93.0559 2456 246
  119.0832 380 38
  128.0481 4700 471
  146.0592 1000 100
  156.0427 9956 999
  157.0468 1088 109
  175.0545 300 30
  192.0612 304 30
  204.0802 760 76
  231.0912 1588 159
  232.0743 2016 202
  232.0982 6748 677
  233.0826 912 91
  233.1 1124 112
  248.0928 500 50
  249.1 1740 174
//