ACCESSION: MSBNK-BAFG-CSL23111016508
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 120 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$NAME: Leucomalachite green
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₂₃H₂₆N₂
CH$EXACT_MASS: 330.2096
CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C
CH$IUPAC: InChI=1S/C23H26N2/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/h5-17,23H,1-4H3
CH$LINK: CAS 129-73-7
CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 9.974 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.2169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-0910000000-cc106ba308007ca21d0a
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  51.0218 0.6 10
  63.0226 1.2 20
  65.0383 1.2 20
  77.0372 2.7 46
  78.0459 0.6 10
  89.0368 2.1 35
  91.0525 1.1 18
  102.045 1.6 27
  115.0526 7.8 132
  125.0367 0.8 13
  126.0453 2.9 49
  127.0528 5.4 92
  128.061 2.8 47
  139.0532 7.3 124
  140.051 1.1 18
  140.0609 0.6 10
  141.0692 1.4 23
  142.0647 0.6 10
  150.0449 3.3 56
  151.0535 15.4 262
  152.0608 58.6 999
  153.0682 21.8 371
  154.0643 0.9 15
  154.0743 0.7 11
  155.0593 0.6 10
  162.043 0.9 15
  163.053 10.2 173
  164.0605 8.5 144
  165.0685 30.6 521
  166.071 4.7 80
  167.0735 1.8 30
  168.0797 0.8 13
  176.0595 0.7 11
  177.0548 0.9 15
  178.064 3.1 52
  179.0702 4.1 69
  180.0795 9.3 158
  181.0858 1.2 20
  182.0971 0.8 13
  189.068 1.3 22
  190.0636 1 17
  191.0708 1.1 18
  192.0816 1.1 18
  193.0877 0.9 15
  194.0954 7.6 129
  195.1035 0.9 15
  196.1114 0.7 11
  200.0606 0.9 15
  201.0667 0.8 13
  202.0762 3 51
  205.0743 0.6 10
  207.0915 1.7 28
  208.0968 0.7 11
  213.068 2.2 37
  214.0801 0.6 10
  215.0841 1.6 27
  224.0673 0.8 13
  225.068 1.3 22
  226.0759 6.3 107
  227.084 2.3 39
  228.0935 1.5 25
  237.0679 1.8 30
  238.0767 0.8 13
  239.0847 3.7 63
  240.0806 1.2 20
  241.0867 0.9 15
  253.0898 1.1 18
  254.0931 1.9 32
//