ACCESSION: MSBNK-BAFG-CSL23111027639
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 60 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$NAME: Disperse Yellow 9
CH$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 60
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$SPLASH: splash10-001i-0900000000-695482bc5c2f59f4c60f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  80.0498 0.9 16
  113.039 1 18
  114.0355 1.8 33
  115.0557 0.9 16
  116.0496 2.4 44
  117.0464 0.7 12
  126.0471 1.2 22
  127.0546 5.7 105
  128.0505 4.9 90
  129.0573 3 55
  130.066 3.4 62
  132.0691 0.6 11
  137.0388 1.1 20
  138.047 3.1 57
  139.0549 5.9 108
  140.0504 7.7 141
  141.0456 2.7 49
  142.0544 0.9 16
  143.0613 2.5 46
  151.0418 0.9 16
  152.0498 1 18
  153.0563 2.7 49
  154.0656 15 276
  155.07 5.9 108
  156.0802 1.1 20
  164.0503 8.3 152
  165.0579 6.3 116
  166.0523 1.6 29
  166.0699 0.9 16
  167.0631 3.2 58
  168.063 4.5 82
  169.0758 1.5 27
  177.0458 1.4 25
  178.0544 0.7 12
  179.0615 1.5 27
  180.0671 1.2 22
  181.0769 54.2 999
  182.0848 22.6 416
  193.0628 1.2 22
  194.0718 7.1 130
  195.0798 1.1 20
//
