MassBank Record: MSBNK-BAFG-CSL2311094460
ACCESSION: MSBNK-BAFG-CSL2311094460
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: N,N`-diphenyl-p-phenylenediamine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C18H16N2
CH$EXACT_MASS: 260.1313
CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2
CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
CH$LINK: CAS
74-31-7
CH$LINK: INCHIKEY
UTGQNNCQYDRXCH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 14.544 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1386
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: splash10-002r-9300000000-36a9d5627c03c2933595
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
52.0335 2 246
54.0397 0.9 111
54.0495 0.5 61
62.0415 0.5 61
64.0319 1.9 234
65.0414 3.5 431
66.0502 0.6 74
73.0116 0.6 74
74.0183 4.5 555
75.0256 5.5 678
76.0341 2.2 271
77.0411 6.4 789
78.0467 1.7 209
79.0422 0.5 61
80.0519 8.1 999
85.0089 0.8 98
86.0156 3.2 394
87.0245 3.5 431
88.0295 1.8 222
89.0396 6.1 752
90.0452 1.2 148
93.0583 0.4 49
98.015 1 123
99.0227 0.8 98
100.0252 0.5 61
101.0402 0.6 74
102.0459 1.9 234
103.0514 1 123
110.0161 0.4 49
113.0385 3.5 431
114.0319 0.4 49
114.0443 1 123
115.0545 1.8 222
116.0518 0.4 49
117.0554 0.5 61
126.0443 1.2 148
127.0519 2.6 320
128.0597 0.9 111
129.0503 0.4 49
129.0656 0.4 49
137.0373 0.9 111
138.04 0.6 74
139.0542 3.7 456
140.0492 1.8 222
164.0497 0.5 61
166.0618 0.6 74
//
system version 2.2.8-SNAPSHOT