ACCESSION: MSBNK-RIKEN_NPDepo-NGA02707
RECORD_TITLE: Asiaticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0115307519-f147d48f1811e51fe1ad
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  126.4 2.86 2
  126.5 3.59 3
  126.6 4.71 4
  126.7 6.46 6
  126.8 9.08 9
  126.9 12.29 12
  127.0 14.78 14
  127.1 14.74 14
  127.2 11.55 11
  127.3 6.86 6
  127.4 3.23 3
  272.0 2.39 2
  272.1 3.07 3
  272.2 4.11 4
  272.3 5.69 5
  272.4 8.08 8
  272.5 11.53 11
  272.6 16.15 16
  272.7 21.18 21
  272.8 24.28 24
  272.9 22.54 22
  273.0 15.68 15
  273.1 7.37 7
  273.2 2.06 2
  307.5 2.24 2
  307.6 3.34 3
  307.7 5.06 5
  307.8 7.05 7
  307.9 9.04 9
  308.0 12.39 12
  308.1 19.58 19
  308.2 30.42 30
  308.3 40.2 40
  308.4 43.01 42
  308.6 30.91 30
  308.7 33.76 33
  308.8 48.51 48
  308.9 62.84 62
  309.0 61.82 61
  309.1 44.7 44
  309.2 23.78 23
  309.3 9.43 9
  309.4 2.88 2
  452.2 2.79 2
  452.3 3.59 3
  452.4 5.19 5
  452.5 8.0 7
  452.6 12.46 12
  452.7 18.6 18
  452.8 25.34 25
  452.9 30.53 30
  453.0 31.62 31
  453.1 27.03 27
  453.2 17.93 17
  453.3 8.32 8
  453.4 2.23 2
  469.7 2.54 2
  469.8 3.23 3
  469.9 4.38 4
  470.0 6.37 6
  470.1 9.74 9
  470.2 14.01 13
  470.3 16.89 16
  470.4 16.36 16
  634.0 2.82 2
  634.1 4.1 4
  634.2 6.45 6
  634.3 10.91 10
  634.4 19.11 19
  634.5 31.08 31
  634.6 42.98 42
  634.7 49.32 49
  634.8 48.48 48
  634.9 44.95 44
  635.0 45.43 45
  635.1 52.13 52
  635.2 58.96 58
  635.3 55.77 55
  635.4 39.26 39
  635.5 18.07 18
  635.6 3.87 3
  650.3 3.33 3
  650.4 4.43 4
  650.5 6.23 6
  650.6 8.83 8
  650.7 11.74 11
  650.8 13.76 13
  650.9 13.74 13
  651.0 11.62 11
  651.1 8.57 8
  651.2 5.88 5
  651.3 4.11 4
  796.1 2.61 2
  796.2 3.34 3
  796.3 4.69 4
  796.4 7.33 7
  796.5 12.19 12
  796.6 20.21 20
  796.7 31.73 31
  796.8 45.19 45
  796.9 56.22 56
  797.0 59.75 59
  797.1 54.45 54
  797.2 44.47 44
  797.3 35.19 35
  797.4 28.18 28
  797.5 21.48 21
  797.6 13.85 13
  797.7 6.77 6
  797.8 2.39 2
  812.4 3.37 3
  812.5 4.41 4
  812.6 6.84 6
  812.7 11.91 11
  812.8 20.18 20
  812.9 28.97 28
  813.0 32.59 32
  813.1 27.4 27
  813.2 16.42 16
  813.3 6.56 6
  813.4 2.42 2
  957.9 2.5 2
  958.0 3.24 3
  958.1 5.38 5
  958.2 8.82 8
  958.3 13.39 13
  958.4 20.49 20
  958.5 31.87 31
  958.6 45.18 45
  958.7 54.17 54
  958.8 56.66 56
  958.9 59.79 59
  959.0 71.88 71
  959.1 89.56 89
  959.2 98.78 98
  959.3 89.88 89
  959.4 66.46 66
  959.5 39.52 39
  959.6 17.52 17
  959.7 4.07 4
//