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MassBank Record: BML01037

Rhein; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01037
RECORD_TITLE: Rhein; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-000i-0090000000-5f27d9cb7d81c2b3da8d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  118.9667 40 6
  119.0359 33 5
  141.0163 43 7
  157.7789 39 6
  183.0437 204 32
  201.0204 39 6
  211.0412 111 18
  239.034 6288 999
  239.0817 180 29
  239.1031 101 16
  239.1366 27 4
  239.1779 91 14
  239.2236 23 4
  239.2702 22 3
  239.3096 35 6
  239.3581 25 4
  239.4931 23 4
  239.5186 25 4
  239.5502 21 3
  239.6037 26 4
  239.6435 24 4
  239.7047 35 6
  239.7864 30 5
  283.0244 1549 246
//

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