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MassBank Record: TY000110

Ginsenoside Re; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000110
RECORD_TITLE: Ginsenoside Re; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.25, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Re
CH$NAME: (3beta,6alpha,12beta)-20-(beta-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CH$NAME: Dammarane,beta-D-glucopyranoside deriv.
CH$NAME: Chikusetsusaponin IVc
CH$NAME: Ginsenoside B2
CH$NAME: Panaxoside Re
CH$NAME: Sanchinoside Re
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C48H82O18
CH$EXACT_MASS: 946.55012
CH$SMILES: O(C1CO)C([H])(OC(C7)C(C(C([H])(C(C)74)CC(O)C([H])(C(C(CCC=C(C)C)(OC(O6)C(O)C(O)C(O)C6CO)C)([H])5)C(CC5)4C)3C)([H])C(C(O)CC3)(C)C)C(OC([H])(O2)C(C(C(O)C2C)O)O)C(O)C1O
CH$IUPAC: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
CH$LINK: CAS 52286-59-6
CH$LINK: INCHIKEY PWAOOJDMFUQOKB-WCZZMFLVSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
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 13.438717 min

MS$FOCUSED_ION: BASE_PEAK 475.381700
MS$FOCUSED_ION: PRECURSOR_M/Z 945.542700

PK$SPLASH: splash10-004l-0006903200-605a8a52e52121d019c1
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  329.239900 3367.000000 7
  347.247100 2811.000000 5
  371.249100 2255.000000 4
  373.269900 20595.000000 40
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  391.286500 386334.000000 755
  391.457600 5431.000000 11
  391.628700 9793.000000 19
  391.895000 5629.000000 11
  392.123300 2679.000000 5
  392.294600 111475.000000 218
  392.922900 2255.000000 4
  393.284900 9307.000000 18
  437.331000 2811.000000 5
  445.304800 2255.000000 4
  455.357900 8687.000000 17
  456.342700 2255.000000 4
  457.369700 34978.000000 68
  458.377200 9752.000000 19
  459.344700 12372.000000 24
  460.354400 4923.000000 10
  475.381700 511056.000000 999
  475.570300 8593.000000 17
  475.758900 12198.000000 24
  476.031500 6414.000000 13
  476.387900 205075.000000 401
  477.017400 3620.000000 7
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  478.382500 3255.000000 6
  535.322900 5829.000000 11
  553.325400 13945.000000 27
  554.343100 3811.000000 7
  571.395900 6067.000000 12
  619.407900 60395.000000 118
  620.412800 37055.000000 72
  621.418500 7623.000000 15
  637.426400 117390.000000 229
  638.421500 65512.000000 128
  639.441700 16536.000000 32
  765.461200 13343.000000 26
  766.471900 4923.000000 10
  783.485600 73593.000000 144
  784.481100 33216.000000 65
  785.504200 12325.000000 24
  786.474100 2811.000000 5
  799.490200 66986.000000 131
  800.495900 23412.000000 46
  801.475000 9764.000000 19
  802.481900 3255.000000 6
  1223.927300 2255.000000 4
  1232.919800 2255.000000 4
//

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