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) \n

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$LINK: CAS 52286-59-6
AC$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 40 389.274200 20395.000000 40 390.279700 3811.000000 7 391.286500 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 7 477.374200 47397.000000 93 478.382500 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 //