MassBank Record: MSBNK-BAFG-CSL23111016744
ACCESSION: MSBNK-BAFG-CSL23111016744
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-001i-9600000000-f57440249b4614c05d20
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
39.0222 4 31
41.0376 1.7 13
50.0143 2 15
51.0221 6.3 49
52.0302 1.6 12
53.0379 26.8 210
54.0331 2.3 18
63.0224 9.1 71
64.0298 1.5 11
65.0379 9.2 72
66.0334 1.3 10
66.0455 9.7 76
67.0405 1.6 12
77.0378 7.9 62
78.0333 3 23
79.0405 2.1 16
80.0491 127.2 999
81.0561 2.6 20
89.0377 3.1 24
90.0329 5.3 41
91.0409 5 39
92.0485 4.2 32
93.0561 10 78
103.0535 1.5 11
105.0435 2.2 17
106.0512 1.4 10
107.0596 43.6 342
108.0677 1.6 12
113.0379 2.7 21
114.0455 1.3 10
115.053 8.1 63
116.0485 1.6 12
117.0568 2.2 17
118.0513 3 23
127.0529 3.8 29
128.05 2.8 21
128.0605 4.8 37
129.0678 3.6 28
130.0637 3.1 24
139.0531 21.2 166
140.049 16 125
141.0578 1.6 12
143.0728 1.4 10
154.0644 4.9 38
155.07 1.8 14
156.0791 3.1 24
164.0487 1.6 12
165.0564 1.8 14
166.0644 16.6 130
167.0715 12.5 98
168.0735 3.4 26
181.0753 9.7 76
182.0833 4.1 32
//
system version 2.2.8-SNAPSHOT