ACCESSION: MSBNK-BAFG-CSL23111013535
RECORD_TITLE: Rhein; 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$NAME: Rhein
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-004i-2900000000-2a099e02547a91ec06a2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  63.0241 0.6 41
  65.038 2.8 194
  75.0226 0.8 55
  77.0384 6.1 423
  81.0329 1.4 97
  89.0381 0.9 62
  91.0184 0.5 34
  93.0331 2 138
  101.0388 2 138
  102.0476 0.5 34
  103.0546 1.1 76
  109.0291 0.5 34
  113.0399 0.9 62
  115.0551 1.9 131
  119.012 0.5 34
  121.0294 2.1 145
  125.0402 0.4 27
  126.0458 4.8 333
  127.0538 14.4 999
  128.0616 6.6 457
  129.0671 0.4 27
  131.0487 1.2 83
  137.0383 2.7 187
  138.0447 0.9 62
  139.0538 9.6 666
  155.049 9.9 686
  157.0659 0.5 34
  165.0322 0.9 62
  183.0452 1.7 117
  193.0262 0.4 27
//