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MassBank Record: KO001774

Rhein; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001774
RECORD_TITLE: Rhein; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001i-0910000000-4671892dc0bcf7214bc0
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.300 84158.5 12
  91.400 148515.0 20
  96.800 64356.5 9
  101.000 64356.5 9
  116.300 9901.0 1
  127.000 163366.5 22
  137.100 267327.0 37
  139.300 316832.0 43
  141.200 44554.5 6
  152.900 29703.0 4
  153.900 237624.0 33
  155.000 386139.0 53
  165.300 544555.0 75
  167.200 321782.5 44
  181.300 59406.0 8
  181.900 1202971.5 165
  183.300 7277235.0 999
  193.500 103960.5 14
  210.300 207921.0 29
  211.300 1504952.0 207
  238.800 168317.0 23
//

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