ACCESSION: MSBNK-BAFG-CSL23111011454
RECORD_TITLE: Malachite green cation; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-000i-0490000000-d198b08b84c0f1fe4d29
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  89.0362 0.5 55
  115.0542 1 111
  139.0526 1.3 144
  151.0511 0.7 77
  152.0631 0.7 77
  162.0483 0.5 55
  163.0527 4.4 488
  164.0602 2.2 244
  165.0697 2 222
  176.0681 0.9 99
  187.0536 0.9 99
  188.0647 0.7 77
  189.0683 1.4 155
  190.0624 1.1 122
  200.0646 1.1 122
  201.0676 0.7 77
  202.0766 0.7 77
  211.0579 0.9 99
  213.0689 2.8 310
  215.087 0.9 99
  224.0633 1.8 199
  225.0676 1.2 133
  226.0792 3 333
  236.0617 0.9 99
  237.0706 7.4 821
  238.0782 2.3 255
  239.0851 9 999
  251.0716 0.6 66
//