ACCESSION: MSBNK-Univ_Toyama-TY000076
RECORD_TITLE: Geniposidic acid; LC-ESI-ITTOF; MS; [M+NH3+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Geniposidic acid
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, [1S-(1alpha,4aalpha,7aalpha)]-
CH$NAME: Cyclopenta[c]pyran-4-carboxylic acid, 1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,7aalpha-tetrahydro-7-(hydroxymethyl)-
CH$COMPOUND_CLASS: Natural Product; Iridoid
CH$FORMULA: C₁₆H₂₂O₁₀
CH$EXACT_MASS: 374.12130
CH$SMILES: OCC(C(O)1)OC([H])(OC(O2)C([H])(C(CO)=3)C([H])(CC3)C(C(O)=O)=C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
CH$LINK: CAS 27741-01-1
CH$LINK: NIKKAJI J17.202B
CH$LINK: PUBCHEM CID:443354
CH$LINK: INCHIKEY ZJDOESGVOWAULF-OGJQONSISA-N
CH$LINK: COMPTOX DTXSID40182091

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 100-1500
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$CHROMATOGRAPHY: RETENTION_TIME 117.700 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M+NH3+H]+

PK$SPLASH: splash10-0006-0119000000-a1d074b7e61365f9bc18
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  195.0637 6175587 197
  213.0734 7090249 226
  375.1273 5060927 161
  392.1525 31395259 999
  393.1558 6936662 221
  397.1058 7334436 233
  413.0825 2702406 86
//