ACCESSION: MSBNK-BAFG-CSL23111016497
RECORD_TITLE: Leucomalachite green; 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$NAME: Leucomalachite green
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.974 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$SPLASH: splash10-0udi-0910000000-d5f2b651d4b6a8e9b81b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  50.0146 0.7 11
  51.0218 1.2 20
  63.0221 1.6 27
  65.0375 1.1 18
  74.0148 0.8 13
  75.0222 0.9 15
  76.0288 0.9 15
  77.0372 3.1 52
  78.0456 0.9 15
  87.0219 0.7 11
  89.0376 2.4 40
  91.0526 1.1 18
  98.0138 0.7 11
  102.045 1.9 32
  113.0376 1.5 25
  115.0529 8.1 137
  125.0369 1.5 25
  126.0445 5.5 93
  127.0535 5.3 90
  128.0613 2.2 37
  137.037 0.7 11
  139.0536 9.3 158
  140.0486 1.1 18
  150.0456 5.4 91
  151.0526 16.1 273
  152.0609 58.8 999
  153.068 13.6 231
  154.0634 0.9 15
  155.0592 1 16
  162.0428 1.2 20
  163.0523 10.7 181
  164.0599 7.8 132
  165.0685 21.4 363
  166.0702 3.9 66
  167.0709 1.1 18
  176.0593 0.7 11
  177.0588 1.4 23
  178.0636 3.2 54
  179.0716 3.5 59
  180.0794 3.9 66
  181.0888 0.6 10
  187.0535 0.9 15
  189.0679 1.2 20
  190.0658 0.8 13
  191.0721 0.6 10
  192.0779 1.1 18
  193.0868 0.7 11
  194.0963 2.5 42
  200.0595 1.4 23
  201.0687 0.8 13
  202.0766 1.9 32
  205.0703 0.6 10
  206.083 0.7 11
  212.0606 0.6 10
  213.0687 2.1 35
  215.0842 1.5 25
  224.0611 0.9 15
  225.0689 0.8 13
  226.0764 5.8 98
  227.081 1 16
  228.0897 0.9 15
  237.0693 2.6 44
  238.0738 1.2 20
  239.0837 2.3 39
  240.0815 0.7 11
  252.0827 0.7 11
//