ACCESSION: MSBNK-BAFG-CSL23111027637
RECORD_TITLE: Disperse Yellow 9; 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$NAME: Disperse Yellow 9
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₂H₁₀N₄O₄
CH$EXACT_MASS: 274.0702
CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2
CH$LINK: CAS 6373-73-5
CH$LINK: INCHIKEY JMDHCJDATBJFJS-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 9.832 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 275.0775
MS$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$SPLASH: splash10-001i-0910000000-eedf93c4239d49b1156d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  108.0449 2.5 28
  127.0543 1.3 14
  129.0579 1.3 14
  130.0662 2 22
  139.0544 1.4 15
  140.0506 3.9 44
  143.0608 3.5 39
  153.0586 1.6 18
  154.0658 3.3 37
  155.0654 2.7 30
  164.0508 1 11
  165.0571 1.6 18
  166.0652 1.8 20
  167.0609 4.1 46
  168.0645 3.1 35
  169.0771 1.7 19
  177.0456 2.1 23
  181.0534 1.9 21
  181.0768 29.2 331
  182.0847 88 999
  183.0809 4 45
  193.0637 1.7 19
  194.0724 37.8 429
  195.08 26 295
  198.0816 1.9 21
  211.0754 2 22
  227.0699 1.7 19
  228.078 19.3 219
  240.0641 2.6 29
  241.0744 4.8 54
  257.0673 1.2 13
//