MassBank Record: MSBNK-BAFG-CSL23111017163
ACCESSION: MSBNK-BAFG-CSL23111017163
RECORD_TITLE: 6PPD-quinone; 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$NAME: 6PPD-quinone
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C18H22N2O2
CH$EXACT_MASS: 298.1681
CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3
CH$LINK: CAS
NA
CH$LINK: INCHIKEY
UBMGKRIXKUIXFQ-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 13.951 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754
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: splash10-00ou-8900000000-14f36e4e27f90a5c8463
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
39.0229 0.5 86
41.0384 0.8 137
43.0547 0.4 68
51.0232 1.3 223
54.0335 0.4 68
55.0173 0.4 68
65.0378 0.4 68
68.0127 1 172
77.0385 5.8 999
82.0519 0.9 155
89.0378 0.7 120
91.054 2.1 361
93.0566 1.2 206
101.0385 0.4 68
103.0535 0.5 86
104.0497 0.8 137
105.0448 0.5 86
111.0543 0.4 68
115.0536 2.9 499
116.0489 0.8 137
117.0567 1.2 206
118.0635 0.8 137
127.0535 0.8 137
128.0488 1.5 258
130.0649 0.7 120
140.0506 0.8 137
142.063 0.7 120
143.0719 1.4 241
144.0801 0.5 86
154.0651 0.4 68
172.0768 0.5 86
199.0867 0.4 68
//
system version 2.2.6-SNAPSHOT