MassBank Record: MSBNK-BAFG-CSL23111016496
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
//