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MassBank Record: KO001772

Rhein; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001772
RECORD_TITLE: Rhein; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-0190000000-a217257577bda56ddeb9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.800 123762.5 4
  78.700 39604.0 1
  96.700 183168.5 7
  103.600 19802.0 1
  116.900 39604.0 1
  119.000 94059.5 3
  139.200 29703.0 1
  156.900 14851.5 1
  167.000 24752.5 1
  182.300 29703.0 1
  183.100 4554460.0 165
  201.200 14851.5 1
  211.200 4202974.5 153
  229.200 123762.5 4
  237.500 64356.5 2
  239.300 27495077.0 999
  254.900 54455.5 2
  257.300 292079.5 11
  283.400 440594.5 16
//

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