ACCESSION: MSBNK-BAFG-CSL23111027638
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001i-0900000000-67fcf295770aa3156992
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  80.0495 0.7 13
  93.0594 0.8 15
  113.0385 0.9 17
  114.0384 0.7 13
  115.0504 0.7 13
  116.0497 1.3 25
  126.0469 0.6 11
  127.0554 2 39
  128.0503 2 39
  129.0573 2.2 43
  130.0665 2.6 51
  137.0389 0.5 9
  138.0478 1.9 37
  139.0551 3.2 62
  140.0498 6.4 125
  141.0463 1.4 27
  142.0573 0.9 17
  143.0617 2.9 56
  152.0523 0.7 13
  153.0584 2.3 45
  154.0661 8 157
  155.0705 6.8 133
  156.0728 1.6 31
  164.0489 3.5 68
  165.0574 4.3 84
  166.0597 2.7 52
  167.0619 3.5 68
  168.0652 4.1 80
  169.0765 1.6 31
  177.046 2 39
  178.0582 1 19
  179.0598 2.4 47
  180.0678 1 19
  181.0541 2.5 49
  181.0768 40.8 800
  182.0845 50.9 999
  183.0809 1.7 33
  193.0633 1.5 29
  194.0478 0.7 13
  194.0724 15 294
  195.0512 0.6 11
  195.0801 7.3 143
  197.0755 0.5 9
  228.0779 1.4 27
//