ACCESSION: MSBNK-Univ_Toyama-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$LINK: PUBCHEM CID:114700 CID:442435
CH$LINK: INCHIKEY HEYZWPRKKUGDCR-QBXMEVCASA-N
CH$LINK: COMPTOX DTXSID50169676

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$CHROMATOGRAPHY: RETENTION_TIME 494.000 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//