ACCESSION: MSBNK-BAFG-CSL23111016504
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0uxr-0920000000-8079def54b355bce4a72
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  63.0216 0.5 10
  65.0373 0.7 14
  77.0372 1.6 33
  89.0372 1.1 22
  91.0525 1 20
  115.0533 4.1 84
  117.0564 0.9 18
  118.064 0.8 16
  120.0795 0.9 18
  126.0439 1 20
  127.0534 1.8 37
  128.06 2 41
  130.0655 0.6 12
  139.053 3.3 68
  140.0516 1.6 33
  141.0685 2.2 45
  144.0792 0.9 18
  150.0449 0.5 10
  151.0523 4.9 101
  152.0611 37.4 775
  153.0686 37.5 777
  154.0757 2.2 45
  155.0608 0.5 10
  155.0829 1.3 26
  163.0532 4.2 87
  164.0605 9.1 188
  165.0686 48.2 999
  166.0757 8.9 184
  167.0711 5.1 105
  168.0817 1.6 33
  170.0955 0.6 12
  177.067 1.1 22
  178.0639 3.3 68
  179.0722 7.1 147
  180.0798 25.6 530
  181.0882 8.7 180
  182.0947 2.9 60
  189.0702 1.5 31
  190.0666 1.2 24
  191.0721 1.1 22
  192.0801 3 62
  193.0874 3.8 78
  194.0952 34 704
  195.1026 7 145
  196.1116 5.8 120
  197.1192 0.7 14
  201.0682 0.5 10
  202.0763 2.4 49
  205.0754 0.8 16
  206.0833 1.2 24
  207.0896 6.6 136
  208.098 5.5 113
  209.1065 1.2 24
  213.0666 0.9 18
  215.0845 3.6 74
  221.1064 1.9 39
  223.1218 12.8 265
  224.131 0.7 14
  226.0763 3.2 66
  227.0842 1.6 33
  228.0921 4.1 84
  229.0993 1.5 31
  230.0949 0.5 10
  237.0706 0.7 14
  238.0743 0.5 10
  239.0851 4.2 87
  239.1533 0.6 12
  240.0824 2.2 45
  241.0958 3.2 66
  242.0918 0.6 12
  253.0926 0.8 16
  254.0951 2.9 60
  255.1015 1.2 24
  256.1138 1.2 24
  257.1144 0.6 12
  268.1077 0.8 16
  269.1117 0.6 12
  270.126 1.7 35
  283.1233 0.8 16
//