MassBank Record: MSBNK-BAFG-CSL23111016745
ACCESSION: MSBNK-BAFG-CSL23111016745
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; 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$NAME: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.189 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: splash10-0uei-9200000000-947512bfdb23c2e432f1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
37.0063 2.2 154
38.002 0.5 35
38.0145 1.8 126
39.0225 7.8 548
41.0265 0.4 28
41.0376 0.6 42
49.0067 1.3 91
50.0144 5.1 358
51.0222 8.6 605
52.0177 1.6 112
52.0292 1.4 98
53.0379 14.2 999
54.0332 2.6 182
61.0067 1.9 133
62.0143 3.9 274
63.0222 8.8 619
64.0179 1.1 77
64.0295 0.8 56
65.0378 3.6 253
66.0332 0.6 42
66.0459 1.2 84
74.0142 1.4 98
75.0217 1.8 126
76.0182 0.5 35
77.0381 4 281
78.0332 1.6 112
78.045 0.5 35
79.0418 0.8 56
80.0487 14.2 999
86.014 1.3 91
87.0225 1.9 133
88.0167 0.4 28
88.0307 0.8 56
89.0377 4.5 316
90.0334 1.2 84
90.0451 0.5 35
92.0486 0.5 35
98.0153 0.4 28
101.0377 0.8 56
102.0456 0.7 49
103.0519 0.4 28
105.0438 0.7 49
107.0589 1 70
113.0377 3 211
114.043 0.7 49
115.053 1.7 119
116.0488 0.7 49
126.0456 1 70
127.0531 2 140
128.0486 0.6 42
128.0606 1.2 84
137.037 0.5 35
138.0458 0.9 63
139.0536 4 281
140.049 2.4 168
154.0659 0.7 49
164.0487 0.6 42
166.064 1.1 77
167.0701 0.4 28
//
system version 2.2.8-SNAPSHOT