ACCESSION: MSBNK-BAFG-CSL23111017166
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00ou-4900000000-bb3ba13cef6459f75dc3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0228 0.5 101
  41.0388 0.6 122
  43.0544 0.6 122
  51.0226 0.8 163
  68.0125 1 203
  77.0387 4.9 999
  82.0527 0.7 142
  84.0443 0.4 81
  91.0537 1.3 265
  93.0562 1.4 285
  94.0657 0.4 81
  104.0492 1.4 285
  110.0465 0.6 122
  111.0551 0.6 122
  115.0535 3.5 713
  116.0487 0.8 163
  117.0566 1.5 305
  117.0683 0.6 122
  118.0638 1.4 285
  120.0808 0.5 101
  127.0536 0.9 183
  128.0484 1.7 346
  130.0639 0.7 142
  140.0483 0.5 101
  142.0644 0.9 183
  143.0721 1 203
  144.0801 1.1 224
  146.0593 1 203
  148.0373 0.4 81
  154.0636 1.1 224
  155.0574 0.8 163
  158.0836 0.5 101
  170.0611 0.5 101
  172.0752 0.8 163
  187.0871 0.6 122
  199.0816 0.5 101
  226.0727 0.7 142
//