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MassBank Record: TY000111

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

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

ACCESSION: TY000111
RECORD_TITLE: Ginsenoside Rc; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.29, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rc
CH$NAME: (3beta,12beta)-20-[(6-O-alpha-L-Arabinofuranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CH$NAME: Dammarane,beta-D-glucopyranoside deriv.
CH$NAME: Panaxoside Rc
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C53H90O22
CH$EXACT_MASS: 1078.59237
CH$SMILES: C(C8)(C(C(C)3C(C([H])78)(CCC(C74C)([H])C(C)(C)C(OC([H])(C5OC([H])(O6)C(C(C(O)C(CO)6)O)O)OC(C(O)C5O)CO)CC4)C)(C(CC3)([H])C(CCC=C(C)C)(OC(O1)C(C(O)C(C1COC(C(O)2)OC(CO)C2O)O)O)C)[H])O
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1
CH$LINK: CAS 11021-14-0
CH$LINK: INCHIKEY JDCPEKQWFDWQLI-LUQKBWBOSA-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 16.622100 min

MS$FOCUSED_ION: BASE_PEAK 783.485600
MS$FOCUSED_ION: PRECURSOR_M/Z 1077.578900

PK$SPLASH: splash10-008a-0003405908-3c4dcd6eb187aca45b81
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  357.274500 5494.000000 17
  373.269900 17486.000000 55
  375.296300 171046.000000 536
  375.612900 5487.000000 17
  376.283600 48229.000000 151
  377.290900 9844.000000 31
  441.359400 8211.000000 26
  442.369300 5447.000000 17
  443.340000 3318.000000 10
  459.385900 226382.000000 709
  459.756700 5163.000000 16
  460.024600 2844.000000 9
  460.375000 84134.000000 263
  461.385900 16341.000000 51
  537.348100 45862.000000 144
  538.350900 17247.000000 54
  603.416900 14594.000000 46
  604.432400 8177.000000 26
  605.425100 4938.000000 15
  621.442500 246750.000000 773
  621.873700 6162.000000 19
  622.425000 96795.000000 303
  623.432400 30830.000000 97
  765.461200 73698.000000 231
  766.471900 34784.000000 109
  767.483200 10926.000000 34
  783.485600 318978.000000 999
  783.969800 7555.000000 24
  784.481100 168431.000000 528
  784.723400 5447.000000 17
  785.477300 53162.000000 166
  786.474100 15205.000000 48
  915.530600 93458.000000 293
  916.519500 52807.000000 165
  917.538000 14994.000000 47
  945.547100 286137.000000 896
  946.079100 7816.000000 24
  946.552100 143796.000000 450
  947.528000 44327.000000 139
  948.534000 7656.000000 24
  958.623300 2288.000000 7
  1169.480100 4938.000000 15
  1318.471500 6685.000000 21
//

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