MassBank Record: MSBNK-RIKEN_NPDepo-NGA02707
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
//
system version 2.2.8-SNAPSHOT