MassBank Record: MSBNK-BAFG-CSL23111016510
ACCESSION: MSBNK-BAFG-CSL23111016510
RECORD_TITLE: Leucomalachite green; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-de60f3ba102b5235cd9a
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
39.0228 0.6 16
50.0146 1.4 39
51.0222 2.1 59
62.0138 1.1 31
63.0218 2.4 67
65.0381 1.4 39
74.0144 1.4 39
75.022 1.5 42
76.0294 1.4 39
77.0377 4.5 127
78.0451 1 28
86.0142 0.9 25
87.0216 1.6 45
89.0372 3.2 90
91.0533 0.7 19
98.0139 1 28
99.021 0.7 19
101.0372 1 28
102.0456 2.7 76
113.0367 1.6 45
115.0524 6.1 172
125.0368 1.2 33
126.0453 6.5 183
127.0526 4.6 130
128.0612 1.4 39
129.0427 0.6 16
137.0375 0.9 25
139.0533 6.1 172
140.0485 1 28
149.0388 0.7 19
150.0449 7 198
151.0525 13.2 373
152.0606 35.3 999
153.0683 3.6 101
154.0628 0.4 11
162.0458 1.3 36
163.0525 11.6 328
164.0603 5.6 158
165.0684 8.3 234
166.0686 0.9 25
167.0728 0.4 11
177.0544 1 28
178.0638 1.3 36
179.0639 1.5 42
180.0795 0.6 16
187.0522 0.9 25
189.0675 0.6 16
190.0607 0.4 11
194.0945 0.6 16
200.0605 2.4 67
201.0663 0.7 19
202.079 0.7 19
212.0621 0.4 11
213.0708 1 28
214.0616 0.4 11
224.0594 2.7 76
225.0669 1.3 36
226.0762 2.7 76
237.068 2.2 62
238.0719 0.8 22
239.0804 0.9 25
251.0729 0.5 14
254.1004 0.5 14
//