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MassBank Record: TY000059

Geniposide; LC-ESI-ITTOF; MS; [M+Na]+

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

ACCESSION: TY000059
RECORD_TITLE: Geniposide; LC-ESI-ITTOF; MS; [M+Na]+
DATE: 2016.01.19 (Created 2008.10.27, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Geniposide
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1alpha,4aalpha,7aalpha)]-
CH$COMPOUND_CLASS: Natural Product; Iridoid
CH$FORMULA: C17H24O10
CH$EXACT_MASS: 388.13695
CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C(CO)=C3)C(O2)OC([H])(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
CH$LINK: CAS 24512-63-8
CH$LINK: NIKKAJI J16.693F
CH$LINK: PUBCHEM CID:107848 CID:12004581 CID:3515873
CH$LINK: INCHIKEY IBFYXTRXDNAPMM-BVTMAQQCSA-N

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 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$CHROMATOGRAPHY: RETENTION_TIME 518.901 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+Na]+

PK$SPLASH: splash10-03di-0000900000-ebb97903aa8bb96f3305
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  411.1261 5279783 999
  412.1309 1048558 198
//

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