MassBank Record: MSBNK-BAFG-CSL23111027642
ACCESSION: MSBNK-BAFG-CSL23111027642
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 POSITIVE
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 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: splash10-001l-0930000000-e4b192cf08344473d3dc
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
93.0584 1.1 19
108.0445 2.5 44
116.0489 0.7 12
127.053 1 17
128.0499 0.7 12
129.0578 0.7 12
130.0665 0.7 12
139.0541 2.2 39
140.0498 3.4 60
141.046 0.7 12
143.0602 2.5 44
154.0656 4.8 85
155.0683 2.8 49
156.0693 0.7 12
164.0521 1.6 28
165.0577 1.3 23
166.0636 1.8 31
167.0612 2.5 44
168.0618 2.6 46
169.0807 0.7 12
177.0462 1.1 19
181.053 1.5 26
181.0767 18.6 330
182.0844 56.3 999
183.0807 2.1 37
193.0635 0.6 10
194.0719 38.8 688
195.0798 14.9 264
197.0719 0.6 10
210.0654 0.9 15
211.076 1.7 30
227.0685 1.1 19
228.0776 21.5 381
229.0869 3 53
240.0299 0.6 10
240.0651 12.7 225
241.0741 12.6 223
244.0706 1.1 19
257.0641 1 17
258.0767 1.9 33
275.0783 2.1 37
//