MassBank Record: MSBNK-BAFG-CSL23111017170
ACCESSION: MSBNK-BAFG-CSL23111017170
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-00kn-0290000000-35d85012865b086bd9c3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
43.0545 0.8 14
57.0698 0.7 12
94.0647 1.2 21
170.059 2.7 48
172.0741 1.4 25
187.0864 31.7 571
198.0536 1.6 28
200.0698 4.8 86
201.0769 2.1 37
214.0759 0.6 10
215.0815 40.1 723
216.0886 3.4 61
241.0968 33.2 598
243.1123 4.7 84
256.1204 20.4 367
257.1267 2.9 52
299.1754 55.4 999
//
system version 2.2.6-SNAPSHOT