ACCESSION: MSBNK-BAFG-CSL23111027651
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$SPLASH: splash10-00di-1492000000-93c66ebd594d94529a4e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0696 2.6 36
  77.0388 17.2 242
  105.0456 3.2 45
  106.0655 1.7 23
  117.058 0.9 12
  119.0665 1.4 19
  120.0828 1.3 18
  132.081 17.8 250
  134.0968 13.5 190
  136.0761 1.1 15
  145.0759 1.6 22
  146.0912 1.8 25
  147.1044 18.6 262
  160.0996 2.3 32
  177.1007 1.2 16
  178.1105 0.8 11
  182.0963 1 14
  195.1032 0.9 12
  210.1029 23.5 331
  224.1206 1.3 18
  225.1238 1.3 18
  238.1318 0.7 9
  239.1423 8.8 123
  241.1217 0.9 12
  252.1497 40 563
  270.1603 70.9 999
  296.1763 2.9 40
  370.2488 33.4 470
//