ACCESSION: MSBNK-BAFG-CSL23111015566
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-016r-9500000000-1fe47424c2d239bd6b61
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0242 16.1 192
  50.0159 20.6 246
  51.0237 50.7 606
  52.0311 5.6 66
  61.0077 5.7 68
  62.0155 10.7 128
  63.0233 57 681
  64.0309 16 191
  65.0389 51.4 614
  66.0465 40.2 480
  67.0417 19.2 229
  75.0227 11.7 139
  76.0303 7.7 92
  77.0385 83.5 999
  78.0341 5.5 65
  78.0457 15.4 184
  89.0374 22.1 264
  90.0457 5.3 63
  91.0532 23.7 283
  92.025 8.8 105
  92.0484 13.7 163
  101.0377 13.2 157
  102.0458 27.6 330
  103.0533 18 215
  115.0535 69.5 831
  116.0486 7.5 89
  116.0607 6.6 78
  117.0571 10.8 129
  127.053 4.3 51
  128.0491 33.3 398
  129.0568 16.2 193
  130.0646 9.2 110
  140.0492 6.4 76
  142.0647 14.4 172
  143.0725 29.3 350
  144.0806 35.4 423
//