MassBank Record: NGA03397



 Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03397
RECORD_TITLE: Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
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 POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4l-0900000000-c448ad6901790a882109 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 84.6 1.02 1 84.7 2.16 2 84.8 4.26 4 84.9 6.4 6 85.0 7.06 7 85.1 5.62 5 85.2 3.16 3 96.2 1.39 1 96.3 3.62 3 96.4 6.68 6 96.5 8.58 8 96.6 7.85 7 96.7 5.77 5 96.8 5.38 5 96.9 7.69 7 97.0 10.03 10 97.1 9.3 9 97.2 5.71 5 97.3 2.11 2 106.7 1.6 1 106.8 3.53 3 106.9 5.82 5 107.0 6.76 6 107.1 5.4 5 107.2 2.84 2 108.7 1.92 1 108.8 3.72 3 108.9 5.84 5 109.0 6.77 6 109.1 5.57 5 109.2 3.15 3 114.5 1.34 1 114.6 3.08 3 114.7 6.08 6 114.8 8.92 8 114.9 9.45 9 115.0 7.43 7 115.1 5.04 5 124.5 0.81 0 124.6 1.97 1 124.7 8.35 8 124.8 19.59 19 124.9 30.31 30 125.0 34.19 34 125.1 30.48 30 125.2 23.27 23 125.3 15.84 15 125.4 8.95 8 125.5 3.53 3 126.6 2.07 2 126.7 3.52 3 126.8 6.56 6 126.9 11.24 11 127.0 15.6 15 127.1 16.37 16 127.2 12.34 12 127.3 6.12 6 127.4 1.54 1 132.6 1.56 1 132.7 3.06 3 132.8 4.57 4 132.9 4.86 4 133.0 3.59 3 142.4 2.87 2 142.5 5.25 5 142.6 14.05 14 142.7 28.69 28 142.8 44.32 44 142.9 57.7 57 143.0 68.8 68 143.1 74.22 74 143.2 66.26 66 143.3 43.62 43 143.4 17.4 17 143.5 1.74 1 156.0 1.71 1 156.1 3.51 3 156.2 6.01 6 156.3 9.62 9 156.4 16.47 16 156.5 27.71 27 156.6 40.51 40 156.7 52.36 52 156.8 66.0 65 156.9 83.41 83 157.0 97.89 97 157.1 100.0 99 157.2 88.12 88 157.3 67.06 66 157.4 41.76 41 157.5 18.42 18 157.6 3.05 3 174.3 0.88 0 174.4 1.87 1 174.5 4.64 4 174.6 11.36 11 174.7 26.02 25 174.8 44.08 44 174.9 56.61 56 175.0 57.42 57 175.1 48.03 47 175.2 33.8 33 175.3 19.05 19 175.4 6.99 6 175.5 0.87 0 252.8 1.57 1 252.9 2.75 2 253.0 3.98 3 253.1 4.28 4 253.2 3.29 3 418.8 1.44 1 418.9 3.28 3 419.0 6.38 6 419.1 8.9 8 419.2 8.6 8 419.3 5.57 5 419.4 2.27 2 436.7 1.0 0 436.8 3.04 3 436.9 6.69 6 437.0 11.33 11 437.1 15.56 15 437.2 17.53 17 437.3 15.82 15 437.4 10.96 10 437.5 5.42 5 437.6 1.64 1 //