ACCESSION: MSBNK-BAFG-CSL23111015564
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdi-9400000000-b13d45a5639bb29c0dda
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  37.0087 4.1 58
  38.0161 5.2 74
  39.0241 17 244
  49.0082 5.5 78
  50.016 27.1 388
  51.0238 52.5 753
  52.0312 5.7 81
  61.0076 6.9 99
  62.0155 14.3 205
  63.0234 65.7 943
  64.0311 12.6 180
  65.0392 45.4 651
  66.0466 26 373
  67.0418 15.2 218
  74.0155 7.2 103
  75.0227 14.2 203
  76.0309 8.2 117
  77.0386 69.6 999
  78.0341 5.1 73
  78.0462 9.4 134
  89.0376 26.1 374
  90.0453 6.5 93
  91.053 17 244
  92.0245 4.6 66
  92.0481 7.7 110
  101.0378 11 157
  102.0454 24.4 350
  103.0535 11.3 162
  115.0537 60.3 865
  116.0486 5 71
  116.06 3.8 54
  117.057 7.4 106
  127.0531 3.9 55
  128.049 22.7 325
  129.0557 13.7 196
  130.0648 5.4 77
  140.0497 4.8 68
  141.0583 4.1 58
  142.0654 10 143
  143.0726 15.3 219
  144.0805 14.1 202
//