ACCESSION: MSBNK-BAFG-CSL23111015554
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0wor-9200000000-d5d0e3e50d1c37b9fda9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  37.0087 5.6 78
  38.0162 6.7 93
  39.0244 21.9 306
  49.0079 6.9 96
  50.0159 30.2 423
  51.0238 60.9 853
  52.0316 5.3 74
  61.0078 7.8 109
  62.0156 18.6 260
  63.0235 71.3 999
  64.0312 8.9 124
  65.0391 42.7 598
  66.0464 18.1 253
  67.0419 11.6 162
  74.0154 10.7 149
  75.0229 16.1 225
  76.0306 9.6 134
  77.0386 61.4 860
  78.0461 7.8 109
  89.0376 30.1 421
  90.0451 6.1 85
  91.0535 16 224
  92.0486 4.1 57
  101.0375 10.6 148
  102.0454 23.4 327
  103.0537 6.6 92
  115.0538 51.2 717
  116.0491 4.4 61
  117.0567 6.3 88
  128.0493 20.4 285
  129.0576 6.2 86
  140.0493 5 70
  141.0565 3.9 54
  142.0647 7.3 102
  143.0732 8.4 117
  144.0807 5.4 75
//