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MassBank Record: BML01044

Rhein; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01044
RECORD_TITLE: Rhein; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.164

CH$NAME: Rhein
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H8O6
CH$EXACT_MASS: 284.032088
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: CHEMSPIDER 9762
CH$LINK: PUBCHEM CID:10168
CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4026000

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.552
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 239
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0248
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0190000000-87c468c6073faf9e5fae
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  119.0338 74 11
  137.8924 32 5
  158.9738 24 4
  167.0483 26 4
  182.036 31 5
  183.0448 1387 203
  183.0806 81 12
  210.0298 25 4
  211.0396 1087 159
  211.0722 44 6
  211.0862 31 5
  212.722 21 3
  213.0689 21 3
  238.9828 23 3
  239.0338 6821 999
  239.0773 259 38
  239.1068 74 11
  239.179 106 16
  239.2429 42 6
  239.2759 24 4
  239.369 23 3
  239.3828 22 3
  239.4184 22 3
  239.4934 30 4
  239.5227 24 4
  239.5858 41 6
  239.6484 37 5
  239.7173 23 3
  239.7446 22 3
  239.7743 34 5
  240.0053 21 3
  240.041 36 5
  260.7827 23 3
  273.9998 37 5
  283.0289 284 42
//

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