ACCESSION: MSBNK-BAFG-CSL23111011449
RECORD_TITLE: Malachite green cation; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00ko-0490000000-80673df4ad04760f2386
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  91.052 0.7 58
  118.0639 0.6 50
  152.0579 0.9 75
  163.0529 1 83
  164.062 3.4 285
  165.0693 11.9 999
  166.0773 0.9 75
  189.0742 0.8 67
  190.0689 0.9 75
  191.0735 1.5 125
  192.0798 6.5 545
  193.0896 1.5 125
  194.0914 0.8 67
  202.0772 1.4 117
  207.1108 1 83
  208.1089 2.9 243
  213.0714 0.6 50
  215.0843 3.3 277
  219.0883 0.7 58
  221.1027 1.1 92
  226.0782 3.3 277
  227.0863 0.9 75
  228.0901 2.1 176
  229.0995 0.7 58
  235.1205 0.7 58
  239.0852 10.7 898
  240.0927 3.7 310
  241.1003 10.2 856
  242.1083 1.2 100
  254.0909 2.1 176
  255.0998 0.6 50
  255.1103 0.6 50
  256.1122 0.8 67
  267.1008 1.4 117
  268.1106 4.8 402
  269.1197 2.3 193
  270.127 1 83
  284.1432 3.2 268
  297.1342 2.3 193
  311.1536 0.6 50
  313.1602 1.1 92
//