ACCESSION: MSBNK-BAFG-CSL23111016496
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-00xu-0960000000-455a9b8b43e1671b1e16
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  77.0378 0.8 10
  91.0542 1.3 17
  115.0536 1.5 20
  118.0645 1 13
  120.0808 1.3 17
  128.061 1.2 16
  139.0537 0.8 10
  141.0692 1.6 21
  144.0805 0.7 9
  151.0544 1.4 19
  152.061 14.3 195
  153.0689 14.8 202
  154.0761 2.4 32
  155.0856 1.4 19
  163.0536 1.3 17
  164.0611 4.1 56
  165.0692 38.8 530
  166.0766 9.7 132
  167.0767 5.8 79
  168.0782 1.1 15
  170.0949 0.9 12
  177.0673 0.9 12
  178.0715 1.6 21
  179.0715 5.5 75
  180.0795 19.2 262
  181.0871 6.9 94
  182.096 6.8 93
  191.0749 0.8 10
  192.08 4.1 56
  193.0879 8.9 121
  194.0961 39.7 543
  195.1033 15.2 208
  196.1109 14 191
  197.1191 5.3 72
  202.0761 1.2 16
  207.0917 5.3 72
  208.1024 12.6 172
  209.1071 5.6 76
  210.1261 1 13
  215.0847 2.8 38
  221.1066 2.4 32
  223.1228 73 999
  224.1293 9.6 131
  226.0777 1.1 15
  227.0829 0.8 10
  228.0918 2.3 31
  229.1012 1.8 24
  230.0952 1.7 23
  237.1393 1 13
  239.0853 2.4 32
  239.1543 5.9 80
  240.0902 1.2 16
  241.0999 3 41
  242.0981 1.4 19
  254.0957 2.2 30
  255.1032 1.3 17
  256.1107 3.7 50
  257.1174 1.1 15
  268.112 0.9 12
  270.1275 3.6 49
  271.1321 0.8 10
  272.142 1.2 16
  283.1199 1.3 17
  284.1345 1.3 17
  299.1535 3.4 46
//
