ACCESSION: MSBNK-BAFG-CSL23111011442
RECORD_TITLE: Malachite green cation; LC-ESI-QTOF; MS2; 90 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$NAME: Malachite green cation
CH$COMPOUND_CLASS: Industrial_process; Pigment
CH$FORMULA: C₂₃H₂₅N₂⁺
CH$EXACT_MASS: 329.2012
CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
CH$LINK: CAS 10309-95-2
CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.29 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 329.2012
MS$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$SPLASH: splash10-014u-0490000000-994f408b779e1208fa6a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  152.0623 1.1 74
  163.0547 1.5 101
  164.0613 4.4 297
  165.07 11 742
  189.0712 1.7 114
  190.0644 1 67
  191.0745 1.2 80
  192.0822 3.6 242
  193.0906 1 67
  202.0767 1.4 94
  208.112 1.1 74
  213.0713 1 67
  215.0847 3.7 249
  219.0935 0.9 60
  226.0767 3.4 229
  227.0868 1.4 94
  228.0916 2 134
  237.071 0.8 54
  238.0803 1.3 87
  239.0853 14.8 999
  240.0943 3.8 256
  241.1014 5.2 351
  253.0889 0.8 54
  254.097 2.1 141
  267.1092 0.9 60
  268.1132 4.2 283
  284.1415 0.8 54
//