MassBank Record: MSBNK-BAFG-CSL23111016735
ACCESSION: MSBNK-BAFG-CSL23111016735
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0a59-4900000000-53a67c45f4fdcd62b701
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
39.0221 2.2 12
41.0378 2.5 13
43.0533 2 11
51.022 1.8 10
53.0378 10.9 60
63.0219 4.6 25
65.0378 8.3 46
66.0457 12.1 67
77.0377 6.9 38
78.0329 2.5 13
79.0408 3.3 18
80.0491 132.7 738
81.0561 8.7 48
90.0329 4.7 26
91.0405 6.8 37
92.0484 6.2 34
93.0566 31.3 174
105.0435 3.8 21
106.051 3.6 20
107.06 179.4 999
108.067 7.5 41
115.0531 6.3 35
117.0556 3.9 21
118.0519 14.2 79
127.0527 2.5 13
128.0595 3.3 18
129.0683 5.2 28
130.0639 7.8 43
139.0533 13.2 73
140.0496 8.9 49
143.0724 4.9 27
154.0646 2.7 15
155.0665 2.6 14
156.08 12.2 67
166.0644 44.6 248
167.0723 42.7 237
168.0743 9.7 54
169.0767 5 27
181.0759 6.4 35
182.0833 16.8 93
183.0911 24 133
184.0985 20.3 113
//
system version 2.2.8-SNAPSHOT