MassBank Record: MSBNK-BAFG-CSL23111016737
ACCESSION: MSBNK-BAFG-CSL23111016737
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; 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$NAME: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.189 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: splash10-053r-8900000000-a6b6922e31524e446922
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
39.0222 3 16
41.0379 2.4 13
51.0219 3.8 21
53.0378 21.2 117
63.0221 7.7 42
65.0376 11 61
66.0456 15.6 86
67.0406 1.8 9
77.0376 9.8 54
78.0331 3.4 18
79.0407 2.8 15
80.0491 179.9 999
81.056 5.7 31
89.038 2.1 11
90.0328 5.7 31
91.0404 7.6 42
92.0485 5.3 29
93.0564 26.7 148
105.0437 3.5 19
106.0645 1.8 9
107.0598 125.6 697
108.067 4.2 23
115.0531 9.6 53
117.0567 3.3 18
118.0521 7.9 43
127.0534 3.2 17
128.06 7.2 39
129.0688 4.3 23
130.0639 6.2 34
139.0536 21.2 117
140.0498 14.8 82
143.0715 3.1 17
154.0646 5.1 28
155.0693 2.8 15
156.0795 7.8 43
166.0645 38.8 215
167.0721 30.4 168
168.0701 7.2 39
169.0791 2.8 15
181.0759 9.7 53
182.0832 13.4 74
183.0911 9.2 51
184.0995 4.7 26
//
system version 2.2.8-SNAPSHOT