ACCESSION: MSBNK-Keio_Univ-KO001300
RECORD_TITLE: Loganic acid; 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 L043

CH$NAME: Loganate
CH$NAME: Loganic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₄O₁₀
CH$EXACT_MASS: 376.13695
CH$SMILES: OCC(C(O)1)OC([H])(OC(O2)C(C(C)3)C(CC(O)3)C(C(O)=O)=C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
CH$LINK: CAS 22255-40-9
CH$LINK: CHEBI 30632
CH$LINK: KEGG C01512
CH$LINK: NIKKAJI J15.893C
CH$LINK: PUBCHEM SID:4678
CH$LINK: INCHIKEY JNNGEAWILNVFFD-CDJYTOATSA-N
CH$LINK: COMPTOX DTXSID80944913

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$FOCUSED_ION: PRECURSOR_M/Z 375
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0009000000-694e7ae8b6647bfd0b17
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  74.500 19802.0 1
  178.700 14851.5 1
  213.200 450495.5 9
  314.900 89109.0 2
  374.900 8079216.0 153
  375.400 52811934.0 999
//