ACCESSION: MSBNK-BAFG-CSL23111017174
RECORD_TITLE: 6PPD-quinone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0gi3-3920000000-f020f23ec1727b79bc14
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  41.0387 0.9 224
  43.0538 0.9 224
  51.0229 0.4 99
  55.0167 0.6 149
  68.0134 0.4 99
  77.0381 3.1 774
  82.0518 0.6 149
  84.0443 0.9 224
  91.0543 1.1 274
  93.0569 1.4 349
  94.0649 0.7 174
  104.0487 2.6 649
  110.0471 0.5 124
  115.0539 4 999
  116.049 0.6 149
  117.0574 1.2 299
  118.0644 2.3 574
  120.0802 0.6 149
  127.0532 0.9 224
  128.0487 1.3 324
  130.0645 0.7 174
  139.0497 0.4 99
  142.0642 1.1 274
  143.0716 0.9 224
  144.0453 0.6 149
  144.0799 1.9 474
  146.0598 1.3 324
  148.0386 0.5 124
  154.0638 1.3 324
  158.0843 1.1 274
  159.0919 0.9 224
  170.0598 1.5 374
  172.0745 2.2 549
  182.06 0.5 124
  186.0903 1 249
  187.0861 2.7 674
  199.0623 0.4 99
  200.0692 2.3 574
  226.0743 1.2 299
  227.0792 0.7 174
  241.0956 3.3 824
//