ACCESSION: MSBNK-BAFG-CSL23111017168
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00or-9300000000-f4d6ab482d84f4a6dd40
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.0233 0.9 230
  41.0386 0.6 153
  50.0156 0.6 153
  51.0231 2.2 563
  65.0385 0.9 230
  68.0133 0.5 128
  75.0224 0.5 128
  77.0384 3.9 999
  82.0531 0.7 179
  89.0388 1.2 307
  91.0531 1.2 307
  93.0572 0.7 179
  101.0366 0.6 153
  103.0582 0.4 102
  115.0545 1.6 409
  116.0496 0.4 102
  117.0574 0.7 179
  128.0486 0.9 230
  130.0636 0.6 153
  143.0715 0.4 102
//