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MassBank Record: KO001771

Rhein; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001771
RECORD_TITLE: Rhein; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID R037

CH$NAME: Rhein
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H8O6
CH$EXACT_MASS: 284.03209
CH$SMILES: OC(=O)c(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(ccc2)1
CH$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: KEGG C10401
CH$LINK: NIKKAJI J12.584I
CH$LINK: PUBCHEM SID:12587
CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4026000

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 283
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-8a0c3c4f77482fc05626
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.100 79208.0 2
  78.900 24752.5 1
  96.800 138614.0 3
  117.300 94059.5 2
  119.200 450495.5 9
  131.600 44554.5 1
  139.000 19802.0 1
  169.300 24752.5 1
  183.000 118812.0 2
  201.100 138614.0 3
  210.900 183168.5 4
  239.200 51435695.0 999
  245.600 29703.0 1
  247.300 24752.5 1
  254.900 74257.5 1
  257.000 1277229.0 25
  283.300 2990102.0 58
//

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