ACCESSION: MSBNK-BAFG-CSL23111027640
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fai-0900000000-7d9c5c4bb24f3acf8bea
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  63.0233 0.4 12
  65.038 0.6 18
  77.0401 0.6 18
  80.0498 0.5 15
  89.0386 1.2 36
  93.0576 0.6 18
  101.0395 1.5 45
  102.0322 0.4 12
  102.0476 0.9 27
  104.0509 0.5 15
  113.0398 2.3 69
  114.0337 1.9 57
  114.0482 0.7 21
  115.0558 1.3 39
  116.0492 1.6 48
  117.0567 0.5 15
  125.039 0.5 15
  126.0473 2.7 81
  127.0546 11.1 333
  128.0505 8.4 252
  129.0578 3.5 105
  130.0661 3.5 105
  137.04 2.4 72
  138.0469 6.3 189
  139.0551 7.4 222
  140.0503 8.1 243
  141.0523 2.1 63
  142.0528 1.5 45
  143.0601 0.8 24
  145.0638 0.4 12
  150.0323 1 30
  151.0401 0.6 18
  152.0499 1.6 48
  153.058 3.6 108
  154.0656 20.8 624
  155.0679 4.5 135
  164.0501 16.5 495
  165.0573 5 150
  166.0552 2.1 63
  167.0616 2 60
  168.0694 2.3 69
  169.0784 0.7 21
  177.0443 0.7 21
  179.0605 2.9 87
  180.0683 1 30
  181.0765 33.3 999
  182.0834 5.7 171
  193.0634 1.1 33
  194.0702 2.6 78
//