ACCESSION: MSBNK-BAFG-CSL23111027610
RECORD_TITLE: Disperse Orange 61; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Disperse Orange 61
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₇H₁₅Br₂N₅O₂
CH$EXACT_MASS: 478.9592
CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br
CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
CH$LINK: CAS 55281-26-0
CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.39 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 479.9665
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0302900000-657aaef1689be6852eca
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  105.0575 1.6 17
  118.0644 1.7 18
  120.0811 10.4 110
  132.0823 1.1 11
  133.0891 8.7 92
  134.097 2.7 28
  145.0763 6.7 71
  147.0921 2.8 29
  148.0868 2.6 27
  172.0866 1.4 14
  173.0833 1.3 13
  173.1073 2.3 24
  187.1106 2 21
  277.8447 5.6 59
  286.0214 1.2 12
  305.8493 3.9 41
  361.0288 17.6 187
  364.9187 1.2 12
  392.9475 9.7 103
  410.908 21.6 230
  425.9301 1.3 13
  433.9749 2 21
  438.8771 1.2 12
  438.9399 93.8 999
  439.9488 3.6 38
  439.9965 1.8 19
  479.9659 2.5 26
//