ACCESSION: MSBNK-Univ_Toyama-TY000063
RECORD_TITLE: Loganin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Loganin
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, (1S,4aS,6S,7R,7aS)-
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-, methyl ester, [1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha)]-
CH$NAME: (-)-Loganin
CH$NAME: (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-6alpha-hydroxy-7alpha-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester
CH$NAME: 7-Hydroxy-6-desoxyverbenalin
CH$NAME: Loganoside
CH$NAME: NSC 606403
CH$COMPOUND_CLASS: Natural Product; Iridoid
CH$FORMULA: C₁₇H₂₆O₁₀
CH$EXACT_MASS: 390.15260
CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C(C)C(O)3)C(O2)OC([H])(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
CH$LINK: CAS 18524-94-2
CH$LINK: NIKKAJI J13.561E
CH$LINK: PUBCHEM CID:87691
CH$LINK: INCHIKEY AMBQHHVBBHTQBF-UOUCRYGSSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 526.299 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0002-0010900000-814466ad59b95ccd2ddc
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  227.0912 886065 272
  449.1665 3249401 999
  450.1672 681305 209
  451.1714 164633 51
//