ACCESSION: MSBNK-BAFG-CSL23111027641
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0h09-0900000000-76238571b86ebc829e43
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.0235 1.2 53
  65.0387 0.9 39
  77.0388 1.9 84
  89.0389 1.9 84
  93.0579 0.8 35
  101.0393 2.1 93
  102.0472 1.1 48
  104.0496 1.3 57
  113.0391 3.5 155
  114.0394 2.8 124
  115.0524 2 88
  116.0503 2.1 93
  117.0587 1.3 57
  125.0402 1.1 48
  126.0461 3.7 164
  127.0549 17.2 763
  128.0507 11.3 501
  129.0586 2.8 124
  130.0656 1.9 84
  132.067 0.4 17
  137.0395 5.1 226
  138.0473 8.4 372
  139.0553 7.6 337
  140.0501 7.7 341
  141.0481 0.9 39
  142.053 1.2 53
  143.0616 0.5 22
  145.0651 0.7 31
  150.0342 0.4 17
  152.0506 2.3 102
  153.0568 3.2 142
  154.066 19 843
  155.061 3.1 137
  164.0507 22.5 999
  165.0581 3.1 137
  166.0525 1.5 66
  167.0603 1 44
  168.0678 0.6 26
  177.0449 1 44
  179.0621 3.6 159
  180.0679 1.1 48
  181.0772 15.9 705
  182.0866 0.9 39
  193.0639 0.5 22
  194.071 0.9 39
//