MassBank Record: MSBNK-BAFG-CSL23111027647
ACCESSION: MSBNK-BAFG-CSL23111027647
RECORD_TITLE: Solvent Yellow 124; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-03n9-3980000000-5814d387151a05f53cac
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
41.0383 0.7 13
45.034 0.8 15
51.0236 0.5 9
57.0702 2.5 48
77.039 30.6 591
95.05 0.6 11
104.05 1 19
105.0452 3.8 73
106.0652 4.9 94
117.0576 1.7 32
118.0651 2 38
119.0664 3.1 59
120.082 3 57
132.0813 15.2 293
133.0892 2.5 48
134.0968 28.6 552
136.0769 2.4 46
145.0765 4.3 83
146.0826 1.2 23
146.0963 0.5 9
147.0974 17 328
148.088 1.6 30
160.1024 1.4 27
163.0864 0.6 11
177.1021 1.1 21
178.1099 2.9 56
181.0758 1 19
182.0962 1.2 23
196.1015 0.6 11
210.1029 51.7 999
224.1187 1.7 32
225.1294 1.7 32
238.1308 0.7 13
239.1105 0.7 13
239.1416 8.4 162
241.1206 1.6 30
252.1512 2.7 52
270.16 31.1 600
270.2165 0.7 13
//