MassBank Record: MSBNK-BAFG-CSL23111016500
ACCESSION: MSBNK-BAFG-CSL23111016500
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0079-0390000000-28378709ab893a3a8c12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
120.0792 1.6 11
152.062 3.4 24
153.0695 3.3 23
165.0693 15.4 110
166.0771 5.2 37
167.0859 2.3 16
179.0711 2.1 15
180.0791 9.7 69
181.0881 3.7 26
182.0959 2.5 17
192.0804 1.4 10
193.0877 5.5 39
194.0957 35.3 252
195.1039 15.4 110
196.1114 9.4 67
197.1186 4.6 32
208.1115 16.5 118
209.111 8.6 61
210.1269 9.1 65
222.1153 2 14
223.1226 68 486
224.1304 41.9 299
237.1372 3.1 22
238.1425 3 21
239.1544 139.6 999
241.0994 1.8 12
256.111 3.2 22
257.119 1.9 13
270.1276 3.6 25
271.1325 2.2 15
272.143 4.1 29
284.1412 1.7 12
286.1593 2.6 18
299.1542 10.7 76
300.1625 4.8 34
315.1856 16.1 115
//