ACCESSION: MSBNK-BAFG-CSL23111013530
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: splash10-01pc-0790000000-676105941af2bfa1ce97
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0376 0.6 39
  77.0379 0.6 39
  93.0318 1 66
  115.0526 0.9 59
  121.0278 5.7 379
  127.0542 3 199
  128.0611 1.5 99
  129.0691 0.9 59
  139.0534 2.9 193
  141.0682 0.6 39
  155.0483 7.1 472
  157.065 2.7 179
  165.0177 1.4 93
  167.0498 2.1 139
  169.0636 0.6 39
  173.058 0.4 26
  183.0424 8.6 572
  184.0519 0.6 39
  185.0585 1.4 93
  193.0228 0.7 46
  195.045 1 66
  199.0388 0.5 33
  211.038 5.1 339
  213.0551 4 266
  223.0388 0.8 53
  229.0495 0.9 59
  239.0328 5.5 366
  241.0487 15 999
  257.0457 0.9 59
  267.028 7.6 506
  285.0382 12.2 812
//
