MassBank Record: TY000077



 Swertiamarin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000077
RECORD_TITLE: Swertiamarin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2012.10.22)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Swertiamarin CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)- CH$NAME: 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, [4aR-(4aalpha,5beta,6alpha)]- CH$NAME: Swertiamarine CH$NAME: Swertiamaroside CH$COMPOUND_CLASS: Natural Product; Secoiridoid CH$FORMULA: C16H22O10 CH$EXACT_MASS: 374.12130 CH$SMILES: OCC(C(O)1)OC([H])(OC(O3)C(C=C)C(O)(C2)C(=C3)C(=O)OC2)C(O)C(O)1 CH$IUPAC: InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 CH$LINK: CAS 17388-39-5 CH$LINK: NIKKAJI J10.346B CH$LINK: PUBCHEM CID:114700 CID:442435
AC$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 494.000 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-01t9-0409000800-dc9f2b1b5fb3a2d66cfb PK$ANNOTATION: m/z type 713 [2M+H-2H2O]+ 766 [2M+NH4]+ PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 177.0560 14551615 347 195.0665 28234527 673 196.0676 2365905 56 339.1054 7489219 178 357.1183 17404472 415 358.1163 3055736 73 374.1425 3836981 91 375.1282 41923290 999 376.1298 8503001 203 713.2283 33830816 806 714.2302 10526913 251 715.2360 3247856 77 766.2755 19941603 475 767.2785 7341242 175 768.2743 2553478 61 //