MassBank Record: MSBNK-BAFG-CSL23111027650
ACCESSION: MSBNK-BAFG-CSL23111027650
RECORD_TITLE: Solvent Yellow 124; 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$NAME: Solvent Yellow 124
CH$COMPOUND_CLASS:
CH$FORMULA: C22H31N3O2
CH$EXACT_MASS: 369.2416
CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3
CH$LINK: CAS
34432-92-3
CH$LINK: INCHIKEY
BATVZJPOLFSGTD-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 18.347 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 370.2489
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: splash10-004i-8900000000-05b6989c45797159abdd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
41.0393 0.6 18
45.0339 1.1 33
51.0228 5.1 153
57.07 0.6 18
77.0391 33.1 999
78.0348 0.8 24
79.0538 1.3 39
91.0554 1.2 36
92.05 2 60
93.056 0.5 15
95.0504 1.1 33
103.0546 0.6 18
104.0497 1.9 57
105.0535 4.8 144
106.0655 10.8 325
117.0572 2.3 69
118.0662 1.9 57
119.0606 4.5 135
120.082 1.4 42
130.0654 0.6 18
131.0629 1.2 36
132.0804 3.7 111
133.0864 1.3 39
134.0968 5.5 165
145.0769 1.4 42
146.0946 0.5 15
147.092 2.3 69
154.0801 0.6 18
181.0775 1.5 45
196.099 0.9 27
210.1033 3.6 108
//
system version 2.2.8-SNAPSHOT