MassBank Record: KO001773

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Rhein; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001773
RECORD_TITLE: Rhein; LC-ESI-QQ; MS2; CE:40 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: 284.03208999999998241037246771156787872314453125
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: COMPTOX DTXSID4026000
CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N
CH$LINK: KEGG C10401
CH$LINK: NIKKAJI J12.584I
CH$LINK: PUBCHEM SID:12587

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 40 V

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

PK$SPLASH: splash10-001i-0950000000-f5cac5a3a6c78fc4ed85
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.800 94059.5 8
  71.000 14851.5 1
  79.000 143564.5 12
  80.800 24752.5 2
  96.800 79208.0 6
  117.500 19802.0 2
  118.800 9901.0 1
  139.400 138614.0 11
  140.800 19802.0 2
  155.000 123762.5 10
  165.200 59406.0 5
  166.900 287129.0 23
  182.400 262376.5 21
  183.100 12207933.0 999
  192.900 103960.5 9
  210.400 207921.0 17
  211.400 4257430.0 348
  228.800 24752.5 2
  237.400 19802.0 2
  239.400 3618815.5 296
  257.000 24752.5 2
//