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MassBank Record: TY000021

Glycyrrhizin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000021
RECORD_TITLE: Glycyrrhizin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.09.24, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Glycyrrhizic acid
CH$NAME: alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-
CH$NAME: 30-Noroleanane, alpha-D-glucopyranosiduronic acid deriv
CH$NAME: beta-Glycyrrhizin
CH$NAME: 18beta-Glycyrrhizic acid
CH$NAME: Glycyron
CH$NAME: Glycyrrhetinic acid glycoside
CH$NAME: Glycyrrhizin
CH$NAME: Glycyrrhizinic acid
CH$NAME: NSC 167409
CH$NAME: NSC 234419
CH$NAME: Potenlini
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C42H62O16
CH$EXACT_MASS: 822.40379
CH$SMILES: OC(=O)C(C)(C7)CC(C(C)(C7)1)(C(=C6)C(C)(C(C5([H])C6=O)(CCC([H])(C25C)C(C)(C)C(OC(O3)C(OC(O4)C(O)C(C(C4C(O)=O)O)O)C(C(C3C(O)=O)O)O)CC2)C)CC1)[H]
CH$IUPAC: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
CH$LINK: CAS 1405-86-3
CH$LINK: NIKKAJI J1.238F
CH$LINK: PUBCHEM CID:14982 CID:6325282 CID:3495
CH$LINK: INCHIKEY LPLVUJXQOOQHMX-QWBHMCJMSA-N
CH$LINK: COMPTOX DTXSID8047006

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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 150-2000)
AC$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 737.099 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-00di-0000000090-ed5ea18f40ccd285a9d0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  821.3965 13649611 999
  822.3966 6769481 495
  823.3983 2113181 155
//

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