MassBank Record: MSBNK-BAFG-CSL23111016507
ACCESSION: MSBNK-BAFG-CSL23111016507
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0uxr-0910000000-6151e80febef46774336
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
51.0226 0.6 11
63.0222 0.6 11
65.0371 0.8 15
77.0377 2 39
89.0368 1.3 25
91.0528 1 19
102.0451 0.6 11
115.053 5.6 111
126.0456 1.8 35
127.0527 3.4 67
128.0606 1.9 37
130.0627 0.8 15
139.0534 5.1 101
140.049 1.2 23
141.0686 1.3 25
142.0684 0.7 13
144.0795 0.7 13
150.0448 1.9 37
151.0526 8.7 173
152.061 50 999
153.0686 30.2 603
154.0626 0.9 17
154.0751 1.1 21
155.0592 0.7 13
156.081 0.6 11
163.053 7 139
164.061 10 199
165.0687 39.2 783
166.0721 7.7 153
167.0715 3.8 75
168.08 1.1 21
170.0969 0.6 11
176.06 0.6 11
177.0573 1.7 33
178.0652 3.9 77
179.0707 5.6 111
180.0797 17.2 343
181.0866 3.9 77
182.0947 0.6 11
189.068 1.6 31
191.0733 1.3 25
192.0777 2.6 51
193.0744 0.6 11
193.0879 2.4 47
194.0953 18.7 373
195.1032 1.9 37
196.1113 1.6 31
200.0614 0.6 11
201.068 0.8 15
202.0768 2.3 45
205.0742 0.9 17
206.084 0.7 13
207.0898 4.1 81
208.0973 2.9 57
213.0685 1.5 29
215.0828 2.2 43
221.1042 0.9 17
223.1214 2.5 49
225.0684 0.6 11
226.0775 5.2 103
227.0849 2.1 41
228.092 3.4 67
229.0972 0.9 17
237.0688 1 19
238.0768 0.7 13
239.0853 4.1 81
240.0851 1.2 23
241.0956 1.5 29
252.0774 0.6 11
253.09 0.7 13
254.0943 2.8 55
255.1023 1 19
256.1121 0.8 15
268.1091 0.6 11
//