ACCESSION: MSBNK-BS-BS003704
RECORD_TITLE: Asiaticoside; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Asiaticoside
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₁₉
CH$EXACT_MASS: 958.5137
CH$SMILES: C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C([C@]([H])([C@@]([H])([C@@]5(C([H])([H])[H])C(O[H])([H])[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[C@@]6([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O6)C(O[C@@]7([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O7)C(O[H])([H])[H])O[C@@]8([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(O8)C([H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])[H])O[H])O[H])O[H])([H])[H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
CH$LINK: INCHIKEY WYQVAPGDARQUBT-JVGKFWCXSA-N
CH$LINK: PUBCHEM CID:52912190

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.01
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8795-1505.19
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 663 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-9000000000-423c61b061c1c4e3c085
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  112.9851 7 7
  993.4686 8 8
  1003.5080 999 999
  1004.5119 438 438
  1005.5147 119 119
  1006.5184 25 25
  1055.4761 7 7
  1055.5229 6 6
  1071.4946 65 65
  1072.4988 35 35
  1073.5056 11 11
  1075.4329 10 10
  1133.4564 7 7
  1139.4794 13 13
  1483.2700 8 8
  1484.2411 6 6
//