ACCESSION: MSBNK-BS-BS003706
RECORD_TITLE: Asiaticoside; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8796-1505.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1003.508
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-9000000003-89b1f9cabf90a0f0b22d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  469.1592 30 30
  571.7054 18 18
  576.5307 19 19
  957.5004 436 436
  958.5021 169 169
  959.4981 43 43
  1003.5081 999 999
  1004.5071 416 416
  1004.5912 22 22
  1005.5097 68 68
  1006.5082 22 22
//