ACCESSION: MSBNK-BAFG-CSL23111011450
RECORD_TITLE: Malachite green cation; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00kf-0391000000-deb14c647aea7d900366
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.0535 0.5 49
  118.0642 0.6 59
  152.0633 1.1 108
  164.06 1.8 178
  165.0693 10.1 999
  166.0768 1 98
  191.077 0.9 89
  192.0794 5.2 514
  193.0886 3.1 306
  194.0931 1 98
  202.0779 0.8 79
  207.1041 1.4 138
  208.1122 7.3 722
  215.0837 2.3 227
  219.0909 1 98
  221.1062 1.4 138
  226.0793 1.4 138
  227.0857 0.6 59
  228.094 1.8 178
  229.1011 0.8 79
  235.1245 2.6 257
  239.0848 5.2 514
  240.0926 3.8 375
  241.1022 9.6 949
  242.1069 1 98
  254.0969 1.6 158
  255.1082 0.6 59
  256.1145 0.9 89
  267.1109 0.6 59
  268.1122 4 395
  269.1195 2.9 286
  270.1263 1.1 108
  270.1417 0.6 59
  283.1293 0.8 79
  284.1414 6.1 603
  285.1502 1.1 108
  297.142 4.5 445
  298.162 0.5 49
  311.1516 1.1 108
  313.1686 6.5 642
//