MassBank Record: MSBNK-BAFG-CSL23111015564
ACCESSION: MSBNK-BAFG-CSL23111015564
RECORD_TITLE: Basic yellow 28; LC-ESI-QTOF; MS2; 130 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$NAME: Basic yellow 28
CH$COMPOUND_CLASS: Pigment
CH$FORMULA: C20H24N3O+
CH$EXACT_MASS: 322.1914
CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C
CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1
CH$LINK: CAS
54060-92-3
CH$LINK: INCHIKEY
VRAOBFWNUBUCRN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.082 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1914
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0gdi-9400000000-b13d45a5639bb29c0dda
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
37.0087 4.1 58
38.0161 5.2 74
39.0241 17 244
49.0082 5.5 78
50.016 27.1 388
51.0238 52.5 753
52.0312 5.7 81
61.0076 6.9 99
62.0155 14.3 205
63.0234 65.7 943
64.0311 12.6 180
65.0392 45.4 651
66.0466 26 373
67.0418 15.2 218
74.0155 7.2 103
75.0227 14.2 203
76.0309 8.2 117
77.0386 69.6 999
78.0341 5.1 73
78.0462 9.4 134
89.0376 26.1 374
90.0453 6.5 93
91.053 17 244
92.0245 4.6 66
92.0481 7.7 110
101.0378 11 157
102.0454 24.4 350
103.0535 11.3 162
115.0537 60.3 865
116.0486 5 71
116.06 3.8 54
117.057 7.4 106
127.0531 3.9 55
128.049 22.7 325
129.0557 13.7 196
130.0648 5.4 77
140.0497 4.8 68
141.0583 4.1 58
142.0654 10 143
143.0726 15.3 219
144.0805 14.1 202
//
system version 2.2.6-SNAPSHOT