ACCESSION: MSBNK-Keio_Univ-KO001301
RECORD_TITLE: Loganic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-01t9-0159000000-5440021cd8782eef4438
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.400 29703.0 2
  87.200 39604.0 2
  89.300 297030.0 16
  95.000 59406.0 3
  99.000 356436.0 19
  100.700 108911.0 6
  106.900 148515.0 8
  113.000 683169.0 36
  118.800 564357.0 30
  125.100 207921.0 11
  131.100 84158.5 4
  143.100 64356.5 3
  149.300 99010.0 5
  151.300 133663.5 7
  161.100 311881.5 16
  169.000 1900992.0 100
  179.300 480198.5 25
  213.200 14326747.0 757
  281.400 34653.5 2
  374.900 2995052.5 158
  375.500 18915860.5 999
//