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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04790

Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04790
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Asiaticoside
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C48H78O19
CH$EXACT_MASS: 959.1455
CH$SMILES: C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)CC[C@H]1C
CH$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$LINK: CAS 16830-15-2
CH$LINK: CHEMSPIDER 16735678
CH$LINK: INCHIKEY WYQVAPGDARQUBT-IWROSPCBSA-N
CH$LINK: PUBCHEM CID:16407391

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0udi-9000000006-ac9af991302e8e1f1435
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  956.0 2.14 2
  956.1 4.44 4
  956.2 7.54 7
  956.3 9.87 9
  956.4 10.04 10
  956.5 8.88 8
  956.6 9.86 9
  956.7 16.48 16
  956.8 29.79 29
  956.9 48.75 48
  957.0 69.86 69
  957.1 85.62 85
  957.2 88.5 88
  957.3 79.04 78
  957.4 65.1 65
  957.5 51.62 51
  957.6 37.26 37
  957.7 21.21 21
  957.8 7.95 7
  957.9 0.94 0
  1002.1 1.81 1
  1002.2 3.31 3
  1002.3 4.97 4
  1002.4 6.16 6
  1002.5 8.1 8
  1002.6 15.15 15
  1002.7 31.8 31
  1002.8 56.47 56
  1002.9 79.69 79
  1003.0 91.63 91
  1003.1 92.53 92
  1003.2 92.39 92
  1003.3 97.34 97
  1003.4 100.0 99
  1003.5 88.54 88
  1003.6 62.25 62
  1003.7 32.57 32
  1003.8 12.26 12
  1003.9 3.23 3
//

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