MassBank Record: MSBNK-Keio_Univ-KO001773
ACCESSION: MSBNK-Keio_Univ-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: 284.03209
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$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
//