ACCESSION: MSBNK-BAFG-CSL23111027636
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0006-0980000000-8d7164a86ff56c5f9399
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  93.0582 0.8 12
  108.0447 4.7 75
  108.0673 0.7 11
  140.0496 0.9 14
  143.0609 0.8 12
  154.0655 1 16
  166.0625 1 16
  167.06 1.9 30
  168.0495 2.2 35
  169.0698 1.4 22
  177.0444 0.7 11
  181.0545 1.3 21
  181.0773 6.2 100
  182.0833 47.9 774
  183.0814 4.3 69
  193.0641 0.8 12
  194.072 61.8 999
  195.08 22.8 368
  198.0778 0.7 11
  210.065 1.6 25
  211.0747 3.9 63
  227.071 1.4 22
  228.0774 53.1 858
  229.0852 6.9 111
  240.0651 36.4 588
  241.0731 36.4 588
  244.0724 1.8 29
  257.0676 1.5 24
  258.0492 0.9 14
  258.075 4.5 72
  275.0779 3.3 53
//