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MassBank Record: KO001770

Rhein; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001770
RECORD_TITLE: Rhein; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0090000000-9ac3e7791e49a21d3f7e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.600 39604.0 1
  97.100 19802.0 1
  117.200 89109.0 1
  119.100 376238.0 6
  178.200 19802.0 1
  184.900 14851.5 1
  199.400 34653.5 1
  221.400 9901.0 1
  239.200 11049516.0 162
  245.300 24752.5 1
  251.300 64356.5 1
  257.200 1277229.0 19
  265.200 14851.5 1
  283.300 68183236.5 999
//

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