ACCESSION: MSBNK-BAFG-CSL23111017162
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9400000000-df271e9dd3258a78e088
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.0232 0.6 92
  41.0391 1 153
  50.0158 0.7 107
  51.0229 1.8 276
  54.0333 0.5 76
  65.0386 0.8 122
  68.0128 1 153
  77.0383 6.5 999
  82.0525 1.1 169
  89.0375 1 153
  90.0459 0.6 92
  91.0537 1.9 292
  93.0575 0.8 122
  101.0399 0.4 61
  103.0536 0.5 76
  104.0494 0.7 107
  105.0441 0.4 61
  115.0534 2.5 384
  116.048 0.5 76
  117.0564 0.8 122
  127.0535 1.2 184
  128.0493 1 153
  130.0645 0.4 61
  140.0475 0.6 92
  143.073 0.5 76
//