MassBank Record: MSBNK-BAFG-CSL23111016746
ACCESSION: MSBNK-BAFG-CSL23111016746
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; 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$NAME: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C18H24N2
CH$EXACT_MASS: 268.1939
CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3
CH$LINK: CAS
793-24-8
CH$LINK: INCHIKEY
ZZMVLMVFYMGSMY-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 9.189 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 269.2012
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: splash10-0w29-9000000000-a078bc6e265a9480d3a2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
35.9982 0.7 84
37.0065 3 361
38.0146 2.1 252
39.0225 7.4 890
41.0256 0.5 60
41.0381 0.5 60
49.0063 1.7 204
50.0143 6.1 734
51.0223 8.3 999
52.0172 1.7 204
52.0301 0.9 108
53.0377 6.9 830
54.0327 1.6 192
61.0067 2.8 337
62.0143 4.1 493
63.022 6.9 830
64.0174 1.2 144
65.0244 0.5 60
65.0384 1.4 168
66.046 0.5 60
74.014 2.5 300
75.022 2 240
76.0171 0.4 48
76.0308 0.6 72
77.0383 1.9 228
78.033 0.8 96
80.0488 3.9 469
86.0139 1.2 144
87.0218 1.3 156
88.0292 0.4 48
89.0376 2.2 264
98.0135 1 120
101.0388 0.4 48
113.0375 1.4 168
114.0348 0.6 72
115.0552 0.7 84
126.0456 0.7 84
127.0529 0.6 72
137.0372 0.8 96
139.0539 1.1 132
140.048 1.1 132
164.0488 0.6 72
//
system version 2.2.8-SNAPSHOT