MassBank Record: MSBNK-BAFG-CSL23111016511
ACCESSION: MSBNK-BAFG-CSL23111016511
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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-1910000000-8f3e9bb8f1af9c380ce6
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
39.0221 0.5 10
50.0146 1 21
51.0221 1.7 36
62.0145 0.6 12
63.022 1.9 40
65.0376 1 21
74.0139 1.3 27
75.0213 1 21
76.0296 1.2 25
77.037 4 85
78.0446 0.8 17
86.0129 0.6 12
87.0217 1.1 23
89.0369 2.6 55
91.0527 0.6 12
98.014 0.8 17
99.0219 0.8 17
101.036 0.9 19
102.045 3 64
113.0374 1.5 32
115.0531 5.9 126
125.0365 1.2 25
126.045 6 128
127.0531 5 106
128.0609 2 42
137.0369 0.5 10
139.053 6.2 132
140.0488 1.6 34
149.0365 0.7 14
150.0445 7.6 162
151.0525 15.4 329
152.0609 46.7 999
153.0687 6.2 132
154.0627 1.1 23
155.0607 0.6 12
162.0445 0.7 14
163.053 13 278
164.0606 6.1 130
165.0686 14.5 310
166.0677 1.8 38
176.0634 0.6 12
177.0545 1.2 25
178.0635 2 42
179.068 2.4 51
180.0792 1.4 29
187.0533 1.1 23
189.0699 1 21
190.0654 0.6 12
191.0728 0.8 17
193.0895 0.5 10
194.0948 0.8 17
200.061 1.3 27
201.0686 1.1 23
202.0752 1.2 25
205.0751 0.6 12
207.087 0.6 12
212.0581 0.7 14
213.0675 1.5 32
215.0854 0.8 17
224.0624 2.2 47
225.0665 1.9 40
226.0762 3.8 81
227.07 0.5 10
228.0922 0.7 14
237.0693 2.4 51
239.0857 1.8 38
251.0751 0.8 17
//