ACCESSION: MSBNK-RIKEN_NPDepo-NGA05231
RECORD_TITLE: Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Cyclogaleginoside A.
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₇H₆₀O₁₀
CH$EXACT_MASS: 664.8848
CH$SMILES: CC(=O)O[C@H]1[C@H](OC2CC[C@]34C[C@]35CC[C@]3(C)C([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)C5C[C@H](O)C4C2(C)C)OC[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C37H60O10/c1-19(38)45-27-26(42)22(41)17-44-30(27)46-24-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-25(47-35)32(4,5)43)21(40)16-34(33,7)23(36)15-20(39)28(37)31(24,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23?,24?,25-,26-,27+,28?,29?,30-,33+,34-,35+,36-,37+/m0/s1
CH$LINK: CAS 94443-44-4
CH$LINK: INCHIKEY KILZIJKCZIGLFJ-KFRJDVSMSA-N

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+HOO]-

PK$SPLASH: splash10-0a4i-0000000900-6579dff1a3d1ab7bae4b
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  708.5 2.77 2
  708.6 4.37 4
  708.7 5.66 5
  708.8 7.46 7
  708.9 13.86 13
  709.0 31.55 31
  709.1 61.85 61
  709.2 91.3 91
  709.3 99.35 99
  709.4 81.85 81
  709.5 57.02 56
  709.6 41.08 41
  709.7 31.57 31
  709.8 19.0 18
  709.9 3.97 3
//