ACCESSION: MSBNK-RIKEN_NPDepo-NGA03399
RECORD_TITLE: Cyclogaleginoside A.; 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$NAME: Cyclogaleginoside A.
CH$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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900100000-c6668d83dad3b8499180
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  142.4 3.21 3
  142.5 3.96 3
  142.6 9.55 9
  142.7 25.51 25
  142.8 50.59 50
  142.9 72.43 72
  143.0 77.54 77
  143.1 66.68 66
  143.2 53.44 53
  143.3 45.97 45
  143.4 38.51 38
  143.5 24.44 24
  143.6 8.26 8
  143.7 0.23 0
  156.5 1.66 1
  156.6 4.88 4
  156.7 10.37 10
  156.8 16.67 16
  156.9 21.84 21
  157.0 24.36 24
  157.1 23.53 23
  157.2 19.47 19
  157.3 13.38 13
  157.4 7.17 7
  157.5 2.58 2
  174.0 0.5 0
  174.1 2.27 2
  174.2 5.32 5
  174.3 8.19 8
  174.4 9.38 9
  174.5 10.05 10
  174.6 15.76 15
  174.7 31.99 31
  174.8 56.89 56
  174.9 80.32 80
  175.0 93.86 93
  175.1 99.11 99
  175.2 100.0 99
  175.3 91.12 91
  175.4 65.03 64
  175.5 29.05 29
  175.6 2.63 2
  418.9 1.44 1
  419.0 3.23 3
  419.1 5.24 5
  419.2 6.22 6
  419.3 5.67 5
  419.4 4.33 4
  436.8 4.32 4
  436.9 5.76 5
  437.0 9.18 9
  437.1 14.32 14
  437.2 19.04 19
  437.3 20.76 20
  437.4 18.52 18
  437.5 13.42 13
  437.6 7.49 7
  437.7 2.69 2
  454.7 1.08 1
  454.8 2.76 2
  454.9 5.23 5
  455.0 7.61 7
  455.1 9.15 9
  455.2 9.78 9
  455.3 9.87 9
  455.4 9.29 9
  455.5 7.51 7
  455.6 4.61 4
  473.1 1.51 1
  473.2 3.4 3
  473.3 5.17 5
  473.4 5.27 5
  473.5 3.52 3
//