ACCESSION: MSBNK-RIKEN_NPDepo-NGA03400
RECORD_TITLE: Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-004l-0900104000-ce4b48b0d3474a24da47
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  142.4 2.35 2
  142.5 4.28 4
  142.6 7.29 7
  142.7 12.46 12
  142.8 21.99 21
  142.9 37.81 37
  143.0 57.89 57
  143.1 73.61 73
  143.2 74.0 73
  143.3 55.91 55
  143.4 29.05 29
  143.5 8.13 8
  143.6 0.3 0
  156.6 1.96 1
  156.7 4.07 4
  156.8 8.18 8
  156.9 13.24 13
  157.0 16.74 16
  157.1 16.45 16
  157.2 12.21 12
  157.3 6.24 6
  157.4 1.6 1
  174.1 1.36 1
  174.2 3.28 3
  174.3 5.41 5
  174.4 6.88 6
  174.5 8.8 8
  174.6 15.5 15
  174.7 31.99 31
  174.8 57.66 57
  174.9 83.36 83
  175.0 98.5 98
  175.1 100.0 99
  175.2 90.46 90
  175.3 71.0 70
  175.4 43.39 43
  175.5 16.17 16
  175.6 1.14 1
  437.0 3.07 3
  437.1 4.06 4
  437.2 8.29 8
  437.3 14.62 14
  437.4 17.86 17
  437.5 14.46 14
  437.6 7.06 7
  437.7 1.26 1
  455.0 4.14 4
  455.1 5.32 5
  455.2 8.18 8
  455.3 12.61 12
  455.4 16.08 16
  455.5 15.19 15
  455.6 9.75 9
  455.7 3.55 3
  473.0 1.52 1
  473.1 3.18 3
  473.2 5.56 5
  473.3 7.44 7
  473.4 7.44 7
  473.5 5.43 5
  473.6 2.77 2
  664.2 0.26 0
  664.3 1.95 1
  664.4 6.61 6
  664.5 12.43 12
  664.6 15.22 15
  664.7 12.78 12
  664.8 9.62 9
  664.9 14.08 14
  665.0 29.43 29
  665.1 48.93 48
  665.2 61.17 61
  665.3 61.07 61
  665.4 54.71 54
  665.5 50.99 50
  665.6 49.51 49
  665.7 41.64 41
  665.8 24.75 24
  665.9 6.97 6
  666.0 0.0 0
//