MassBank Record: MSBNK-BAFG-CSL23111027588
ACCESSION: MSBNK-BAFG-CSL23111027588
RECORD_TITLE: Disperse Yellow 9; LC-ESI-QTOF; MS2; 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 273.0629
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: splash10-004j-0490000000-e287a14a46d17b7377ff
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
45.9935 1.8 222
118.0304 0.6 74
157.077 1.4 172
167.0129 0.9 111
180.0638 1.2 148
181.0661 0.7 86
185.0708 0.8 98
195.0609 0.7 86
196.0663 2.6 320
209.0665 0.5 61
212.0574 1.3 160
213.0423 0.7 86
213.0722 1 123
225.0579 0.7 86
226.0639 8.1 999
242.0574 3.1 382
243.0706 0.8 98
255.0597 0.6 74
273.0629 2.8 345
273.0896 0.4 49
//