MassBank Record: MSBNK-BS-BS003708
ACCESSION: MSBNK-BS-BS003708
RECORD_TITLE: Asiaticoside; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1003.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-066r-0000900004-ec19c4873f04c908e93a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
125.0247 20 20
161.0441 38 38
247.0829 31 31
265.0912 26 26
323.0977 38 38
325.1107 24 24
367.1262 56 56
368.1290 18 18
409.1385 42 42
451.1502 15 15
469.1554 999 999
470.1591 134 134
471.1639 43 43
487.3396 189 189
488.3454 68 68
957.5040 452 452
958.5084 167 167
958.5776 17 17
959.5021 42 42
960.5024 13 13
//