ACCESSION: MSBNK-BAFG-CSL23111016498
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gi3-0930000000-68fc857e30439eb1ef00
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  77.038 1.3 28
  91.0529 1.1 24
  115.0529 2.8 61
  117.0559 0.6 13
  118.0645 0.8 17
  120.0793 1.2 26
  127.0526 1.4 30
  128.0613 1.6 35
  129.0681 0.6 13
  130.0625 0.5 10
  139.0523 1.8 39
  141.0682 2.3 50
  144.0799 0.6 13
  150.0447 0.5 10
  151.0533 2.8 61
  152.061 23.6 518
  153.0688 29.4 645
  154.0773 1.8 39
  155.0844 1.5 32
  156.0807 0.9 19
  163.0536 1.9 41
  164.0602 5.5 120
  165.0688 45.5 999
  166.0761 9.8 215
  167.0737 5.9 129
  168.0788 1.3 28
  170.0962 0.8 17
  176.0607 0.6 13
  177.0547 0.6 13
  178.0649 2.9 63
  179.0718 5.1 111
  180.0801 25.8 566
  181.0881 9.3 204
  182.0947 4.6 100
  189.0685 0.9 19
  190.068 0.6 13
  191.0713 1.7 37
  192.0788 4.2 92
  193.0882 5.8 127
  194.0955 39.3 862
  195.103 11.2 245
  196.1113 9.7 212
  197.1196 2 43
  202.0784 2.7 59
  206.0818 2 43
  207.091 6.5 142
  208.0992 11 241
  209.107 3.2 70
  213.0691 0.5 10
  215.0838 3.3 72
  221.1066 2.2 48
  222.1137 1.2 26
  223.1223 36.4 799
  224.1298 2 43
  225.073 0.6 13
  226.0775 2.5 54
  227.0843 1.8 39
  228.0915 3.7 81
  229.1019 1 21
  230.0996 0.5 10
  239.0846 3.7 81
  239.1551 1.3 28
  240.09 1.7 37
  241.0968 3.5 76
  242.0955 0.9 19
  243.1036 0.6 13
  253.0876 0.6 13
  254.0957 3.3 72
  255.1026 1.2 26
  256.1117 2.2 48
  257.1191 0.8 17
  258.1352 0.6 13
  268.1095 1.9 41
  269.1097 0.9 19
  270.1251 2.3 50
  283.1219 1.3 28
  284.1316 0.6 13
  299.1534 0.9 19
//