MassBank Record: NGA05231



 Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

CH$NAME: Cyclogaleginoside A. CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C37H60O10 CH$EXACT_MASS: 664.88475 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 //