ACCESSION: MSBNK-BAFG-CSL23111016510
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-1910000000-de60f3ba102b5235cd9a
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  39.0228 0.6 16
  50.0146 1.4 39
  51.0222 2.1 59
  62.0138 1.1 31
  63.0218 2.4 67
  65.0381 1.4 39
  74.0144 1.4 39
  75.022 1.5 42
  76.0294 1.4 39
  77.0377 4.5 127
  78.0451 1 28
  86.0142 0.9 25
  87.0216 1.6 45
  89.0372 3.2 90
  91.0533 0.7 19
  98.0139 1 28
  99.021 0.7 19
  101.0372 1 28
  102.0456 2.7 76
  113.0367 1.6 45
  115.0524 6.1 172
  125.0368 1.2 33
  126.0453 6.5 183
  127.0526 4.6 130
  128.0612 1.4 39
  129.0427 0.6 16
  137.0375 0.9 25
  139.0533 6.1 172
  140.0485 1 28
  149.0388 0.7 19
  150.0449 7 198
  151.0525 13.2 373
  152.0606 35.3 999
  153.0683 3.6 101
  154.0628 0.4 11
  162.0458 1.3 36
  163.0525 11.6 328
  164.0603 5.6 158
  165.0684 8.3 234
  166.0686 0.9 25
  167.0728 0.4 11
  177.0544 1 28
  178.0638 1.3 36
  179.0639 1.5 42
  180.0795 0.6 16
  187.0522 0.9 25
  189.0675 0.6 16
  190.0607 0.4 11
  194.0945 0.6 16
  200.0605 2.4 67
  201.0663 0.7 19
  202.079 0.7 19
  212.0621 0.4 11
  213.0708 1 28
  214.0616 0.4 11
  224.0594 2.7 76
  225.0669 1.3 36
  226.0762 2.7 76
  237.068 2.2 62
  238.0719 0.8 22
  239.0804 0.9 25
  251.0729 0.5 14
  254.1004 0.5 14
//