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MassBank Record: TY000108

Ginsenoside Rb1; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000108
RECORD_TITLE: Ginsenoside Rb1; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.06.25, modified 2011.12.21)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Ginsenoside Rb1
CH$NAME: (3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-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: Arasaponin E1
CH$NAME: Gynosaponin C
CH$NAME: Gypenoside III
CH$NAME: Notoginsenoside Rb1
CH$NAME: Panaxoside Rb1
CH$NAME: Sanchinoside E1
CH$NAME: Sanchinoside Rb1
CH$COMPOUND_CLASS: Natural Product; Saponin
CH$FORMULA: C54H92O23
CH$EXACT_MASS: 1108.60294
CH$SMILES: C(OC(O8)(C(C(C(O)C8CO)O)OC(O7)(C(O)C(C(C7CO)O)O)[H])[H])(C1(C)C)CCC(C)(C2([H])6)C([H])(CCC2(C)C(C3([H])C(O)C6)(C)CCC(C(C)(OC(C5O)OC(C(C5O)O)COC(O4)C(C(O)C(O)C(CO)4)O)CCC=C(C)C)([H])3)1
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
CH$LINK: CAS 41753-43-9
CH$LINK: CHEMSPIDER 8073937
CH$LINK: NIKKAJI J61.213H J1.843.540C
CH$LINK: PUBCHEM CID:73148 CID:432524 CID:11968491
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-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 16.222117 min

MS$FOCUSED_ION: BASE_PEAK 945.547100
MS$FOCUSED_ION: PRECURSOR_M/Z 1107.593400

PK$SPLASH: splash10-0002-0002202409-8842cbc328df5ecc7b49
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  323.061900 2628.000000 6
  355.261200 2811.000000 7
  357.274500 4257.000000 10
  373.269900 18399.000000 45
  375.296300 131654.000000 320
  375.575600 4796.000000 12
  376.283600 41556.000000 101
  377.290900 14057.000000 34
  383.193300 2628.000000 6
  407.086500 2628.000000 6
  441.359400 7005.000000 17
  443.360200 3749.000000 9
  459.385900 136257.000000 332
  460.375000 69298.000000 169
  461.385900 14017.000000 34
  537.348100 37385.000000 91
  538.350900 11724.000000 29
  539.332400 4257.000000 10
  603.416900 8022.000000 20
  604.408800 2811.000000 7
  621.442500 123123.000000 300
  621.921700 5402.000000 13
  622.449000 64837.000000 158
  623.432400 20968.000000 51
  765.461200 17665.000000 43
  766.471900 10104.000000 25
  767.483200 6419.000000 16
  783.485600 225120.000000 548
  784.481100 98453.000000 240
  784.723400 4257.000000 10
  785.477300 34193.000000 83
  786.501100 12310.000000 30
  787.471500 4893.000000 12
  945.547100 410579.000000 999
  945.813100 6496.000000 16
  946.079100 8956.000000 22
  946.552100 217352.000000 529
  946.818200 6928.000000 17
  947.173100 4431.000000 11
  947.528000 74341.000000 181
  948.563600 19021.000000 46
  1226.180800 2223.000000 5
//

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