ACCESSION: MSBNK-BAFG-CSL23111015556
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 150 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$NAME: Basic yellow 28
CH$COMPOUND_CLASS: Pigment
CH$FORMULA: C₂₀H₂₄N₃O⁺
CH$EXACT_MASS: 322.1914
CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C
CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1
CH$LINK: CAS 54060-92-3
CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 9.082 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.1914
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0j6r-9100000000-3017abe802c52397ef85
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0084 5.8 81
  38.0164 7.6 106
  39.0243 19.5 274
  49.0079 8 112
  50.016 34.5 485
  51.0237 57.3 806
  52.0311 4.3 60
  61.0078 9.5 133
  62.0157 24.1 339
  63.0234 71 999
  64.0311 7.1 99
  65.039 32.8 461
  66.0463 10.5 147
  67.0416 6.7 94
  74.0148 13 182
  75.0228 19.1 268
  76.0304 12.1 170
  77.0384 43.7 614
  78.046 5.7 80
  89.0375 27.5 386
  90.0452 4.5 63
  91.0531 9.7 136
  101.0375 7.7 108
  102.0455 16.7 234
  115.0537 40.2 565
  116.0497 4.2 59
  128.0491 10.2 143
  129.0558 3.8 53
  142.0663 4.8 67
//