ACCESSION: MSBNK-BAFG-CSL23111015563
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-052g-2900000000-7052072fa4f4f6919ef6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  66.0464 45.8 126
  67.0418 55 151
  77.0383 59.7 164
  78.0459 52.2 143
  92.0249 21.5 59
  93.0561 115.6 318
  94.0402 35.7 98
  108.0562 175.5 483
  109.0636 22.6 62
  120.0438 30.2 83
  121.0515 179.5 494
  122.059 25.4 69
  130.0644 44.8 123
  136.0753 168.4 463
  144.0808 274.1 754
  145.0887 362.8 999
  156.068 27 74
  158.0963 83.6 230
  160.112 77.9 214
  171.0916 32.4 89
//