MassBank Record: MSBNK-BAFG-CSL23111027646
ACCESSION: MSBNK-BAFG-CSL23111027646
RECORD_TITLE: Solvent Yellow 124; 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$NAME: Solvent Yellow 124
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-00di-1490000000-30040e0af7cde67f078a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0701 3.9 31
77.039 26.5 215
105.0458 3.7 30
106.0649 2.4 19
120.0807 1.8 14
132.0812 28.5 231
133.0886 1.4 11
134.0968 24.2 196
136.0759 1.3 10
145.076 3.3 26
146.0903 2 16
147.1041 20.3 164
148.0935 1.5 12
160.1003 2.5 20
177.1035 1.8 14
178.1098 4 32
182.0984 1.2 9
210.1028 37 300
224.1198 3 24
225.1261 2.7 21
239.142 12.6 102
241.1208 2.2 17
252.1498 21.5 174
270.1198 1.9 15
270.1604 123.1 999
370.2488 4.1 33
//
system version 2.2.8-SNAPSHOT