ACCESSION: MSBNK-BS-BS003709
RECORD_TITLE: Asiaticoside; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
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$FOCUSED_ION: PRECURSOR_M/Z 1003.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014r-0101900000-f6718e10f3de7520652f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  125.0216 77 77
  126.0285 35 35
  143.0356 27 27
  161.0468 58 58
  163.0622 54 54
  168.0344 19 19
  247.0835 142 142
  265.0931 36 36
  291.2499 20 20
  323.1011 96 96
  325.1022 29 29
  349.1177 21 21
  367.1247 132 132
  368.1321 23 23
  409.1315 59 59
  469.1563 999 999
  470.1565 138 138
  471.1678 20 20
  472.1623 19 19
  487.3407 815 815
  488.3473 174 174
  489.3447 26 26
  957.5012 66 66
  958.5077 57 57
  959.4926 37 37
//