ACCESSION: MSBNK-BAFG-CSL23111013542
RECORD_TITLE: Rhein; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-08gu-0890000000-968c87020e687df39ff1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0387 0.7 26
  77.0379 2 76
  93.034 1.2 45
  115.0553 0.8 30
  119.0128 1.3 49
  121.0279 14 535
  127.0535 2.3 88
  128.0613 1.5 57
  129.0692 1.4 53
  131.0492 0.7 26
  139.0541 4.1 156
  141.0703 2.8 107
  155.049 10 382
  157.0642 7.6 290
  165.0168 3 114
  167.0478 4.9 187
  169.0669 0.6 22
  173.0614 1.2 45
  183.0434 24.9 953
  184.0493 0.5 19
  185.0589 3.9 149
  193.0217 0.7 26
  195.0435 3.7 141
  199.0389 0.9 34
  211.0392 16.6 635
  213.0556 11.8 451
  223.0349 1 38
  229.0422 0.6 22
  239.0326 15.9 608
  241.0481 26.1 999
  257.043 2.1 80
  267.0293 12.3 470
  285.038 10.5 401
//
