ACCESSION: MSBNK-BAFG-CSL23111016501
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00di-0690000000-7960d48cfde5dbda4259
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  91.0528 1.1 12
  115.0531 1.1 12
  120.0798 1.6 18
  141.0684 0.9 10
  151.0512 0.9 10
  152.0619 8.7 100
  153.0686 9.4 109
  155.0831 0.9 10
  164.0612 1.8 20
  165.069 24.2 280
  166.0766 8 92
  167.0711 1.1 12
  167.0841 2.2 25
  168.079 1 11
  178.0697 1.2 13
  179.0714 3.1 35
  180.0796 13.3 154
  181.0866 4.9 56
  182.0956 5 58
  192.0805 2.4 27
  193.0872 5.8 67
  194.0961 32.5 377
  195.1032 15.1 175
  196.1114 12.4 143
  197.1193 7.5 87
  202.0794 1 11
  207.0934 2.9 33
  208.1078 10.7 124
  209.107 8.3 96
  210.1258 2.5 29
  215.0847 1.8 20
  221.1056 1.9 22
  222.1139 1.1 12
  223.1227 86.1 999
  224.1304 26.9 312
  227.0849 0.9 10
  228.092 1.6 18
  229.0981 1.7 19
  237.1387 1.6 18
  238.1417 1.6 18
  239.0836 1.2 13
  239.1538 29.4 341
  240.0917 1 11
  241.1002 3.2 37
  243.1039 1.1 12
  254.0954 1.2 13
  255.1028 1 11
  256.1123 2.6 30
  257.1201 1.2 13
  258.1256 1.1 12
  270.1289 3.9 45
  271.1361 1.8 20
  272.1406 2.1 24
  283.1203 1.2 13
  284.1364 2.2 25
  299.153 9.7 112
  300.1611 1.1 12
  315.1853 3.9 45
//