ACCESSION: MSBNK-RIKEN_NPDepo-NGA05143
RECORD_TITLE: astragaloside IV; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: astragaloside IV
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₄₁H₆₈O₁₄
CH$EXACT_MASS: 784.9907
CH$SMILES: CC1(C)C(OC2OCC(O)C(O)C2O)CC[C@]23C[C@]24CC[C@]2(C)C([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC2OC(CO)C(O)C(O)C2O)C13
CH$IUPAC: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,37+,38-,39+,40-,41+/m0/s1
CH$LINK: CAS 84687-43-4
CH$LINK: CHEMSPIDER 21111734
CH$LINK: INCHIKEY QMNWISYXSJWHRY-IBCLAKHGSA-N
CH$LINK: PUBCHEM CID:131665145

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$SPLASH: splash10-004i-0000000090-a687f759b990d45eec24
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  782.5 3.25 3
  782.6 4.83 4
  782.7 6.75 6
  782.8 7.97 7
  782.9 7.25 7
  783.0 4.79 4
  828.3 2.68 2
  828.4 4.51 4
  828.5 7.54 7
  828.6 12.06 12
  828.7 19.78 19
  828.8 34.7 34
  828.9 58.62 58
  829.0 84.78 84
  829.1 99.85 99
  829.2 95.87 95
  829.3 77.8 77
  829.4 56.84 56
  829.5 39.15 39
  829.6 24.25 24
  829.7 12.26 12
  829.8 3.12 3
//