ACCESSION: MSBNK-BAFG-CSL23111011457
RECORD_TITLE: Malachite green cation; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000i-0590000000-f18c15029f11f4c2508e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  89.0353 0.5 71
  115.0536 0.9 128
  139.0518 0.9 128
  150.0455 1.2 171
  151.052 0.8 114
  162.0455 1.1 156
  163.0535 4.4 627
  164.0603 0.9 128
  165.069 0.5 71
  176.0617 0.6 85
  187.0525 1.8 256
  188.0591 0.8 114
  189.0719 1 142
  190.0643 0.5 71
  200.0618 1.8 256
  211.0531 1.3 185
  212.0625 0.7 99
  213.068 2.5 356
  224.063 3.1 442
  225.0587 0.6 85
  226.0788 1.5 214
  235.0541 2.1 299
  236.0618 1.6 228
  237.0696 7 999
  238.0766 1.4 199
  239.0857 2.2 313
  251.0742 0.6 85
//