ACCESSION: MSBNK-BAFG-CSL23111015560
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016u-9600000000-c9b5bfe71ba299cf97ab
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39.024 13 128
  50.0159 17.3 171
  51.0237 47.9 474
  52.0309 5.8 57
  62.0154 7.1 70
  63.0236 51.8 513
  64.0309 23.9 236
  65.039 69.2 685
  66.0467 71.2 705
  67.0421 35.2 348
  75.023 8.7 86
  76.0305 5.5 54
  77.0385 100.8 999
  78.0346 7.2 71
  78.0458 23.3 230
  89.0373 14.3 141
  90.0452 5.1 50
  91.0531 29.2 289
  92.0248 16.9 167
  92.0488 19.4 192
  93.0559 11.9 117
  101.0378 13.4 132
  102.0455 24 237
  103.0531 25.2 249
  115.0537 78 773
  116.0496 6.6 65
  116.0608 8.1 80
  117.0572 16.3 161
  127.0531 10 99
  128.0495 44.2 438
  129.0565 25.2 249
  130.065 19.4 192
  140.049 6.4 63
  142.0647 22 218
  143.0728 45 445
  144.0807 88.4 876
  155.0602 6.9 68
  158.0966 6.4 63
  169.0755 5.6 55
//