MassBank Record: MSBNK-BAFG-CSL23111017173
ACCESSION: MSBNK-BAFG-CSL23111017173
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-000f-1960000000-b0d09b39723b74cd72f5
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
41.0384 0.8 29
43.0546 1.4 50
55.018 0.7 25
57.07 0.6 21
77.0384 1.7 61
84.0436 1.5 54
93.0573 1.5 54
94.0646 1.1 39
104.0488 2.8 101
110.0472 0.5 18
111.055 0.4 14
115.0535 1.8 65
116.0474 0.5 18
117.057 0.6 21
117.0693 0.6 21
118.0643 2 72
120.0802 0.9 32
128.0494 0.7 25
130.0647 0.7 25
139.0502 0.5 18
140.0487 0.4 14
142.065 2.5 90
143.0723 0.8 29
144.0432 0.6 21
144.0806 2.2 79
145.0749 0.6 21
146.0596 3 108
148.038 1.3 47
154.0644 1.2 43
155.0664 0.7 25
158.0824 0.7 25
159.0913 1.1 39
170.0591 3.6 130
172.0749 2.5 90
182.0589 0.9 32
186.09 0.5 18
187.0859 17.2 624
198.0532 0.7 25
199.0622 0.5 18
200.0699 3.4 123
201.0775 0.6 21
213.0641 0.5 18
213.1006 0.5 18
214.0772 1.9 69
215.081 0.8 29
216.0875 1.8 65
226.0722 2 72
227.0794 1.5 54
241.0969 27.5 999
256.119 0.4 14
//
system version 2.2.6-SNAPSHOT