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MassBank Record: TY000061

Gentiopicroside; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000061
RECORD_TITLE: Gentiopicroside; 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$NAME: Gentiopicroside
CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R,6S)-
CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)-
CH$NAME: Gentiopicrin
CH$NAME: NSC 606402
CH$COMPOUND_CLASS: Natural Product; Secoiridoid
CH$FORMULA: C16H20O9
CH$EXACT_MASS: 356.11073
CH$SMILES: OCC(C(O)1)OC([H])(OC(O3)C(C=C)C(=C2)C(=C3)C(=O)OC2)C(O)C(O)1
CH$IUPAC: InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
CH$LINK: CAS 20831-76-9
CH$LINK: NIKKAJI J40.726G
CH$LINK: PUBCHEM CID:11969636
CH$LINK: INCHIKEY DUAGQYUORDTXOR-GPQRQXLASA-N
CH$LINK: COMPTOX DTXSID40878043

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$CHROMATOGRAPHY: RETENTION_TIME 542.700 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

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

PK$SPLASH: splash10-014i-0100900000-1f36fb9bad382c2f0b7f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  179.0518 36631 50
  193.0519 127905 176
  415.1243 725564 999
  416.1292 78516 108
  417.1340 113789 157
  418.1026 101310 139
//

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