ACCESSION: MSBNK-BAFG-CSL23111013531
RECORD_TITLE: Rhein; 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$NAME: Rhein
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C15H8O6
CH$EXACT_MASS: 284.0321
CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O
CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
CH$LINK: CAS 478-43-3
CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 10.796 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0394
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: splash10-0a59-0910000000-e13e1383e21463d5850e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.039 1 61
  77.0385 1.3 79
  93.0339 2.2 134
  109.0271 0.5 30
  115.0555 1.3 79
  119.0104 0.8 49
  121.0274 7.9 484
  126.0468 0.4 24
  127.0544 7 429
  128.0611 3.1 189
  129.0688 1.8 110
  131.0472 0.9 55
  139.0531 5.8 355
  141.0708 0.8 49
  155.0488 16.3 999
  157.0645 4.7 288
  165.0187 1.5 91
  167.0492 3.1 189
  173.0671 0.5 30
  183.0441 13.3 815
  185.0608 1.3 79
  193.03 1.1 67
  195.0441 1.6 98
  211.0391 4.8 294
  213.0543 2.4 147
  239.036 1.6 98
  241.0539 1.4 85
  257.0384 0.7 42
  267.0227 0.8 49
//
