ACCESSION: MSBNK-RIKEN_NPDepo-NGA03398
RECORD_TITLE: Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004l-0900000000-0afbc4d604da8fafed5b
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  124.8 2.41 2
  124.9 5.15 5
  125.0 8.69 8
  125.1 10.98 10
  125.2 10.17 10
  125.3 6.58 6
  125.4 2.6 2
  142.0 1.27 1
  142.1 2.88 2
  142.2 4.39 4
  142.3 4.62 4
  142.4 3.63 3
  142.5 3.33 3
  142.6 6.7 6
  142.7 16.32 16
  142.8 32.71 32
  142.9 52.38 52
  143.0 67.52 67
  143.1 70.47 70
  143.2 59.94 59
  143.3 41.75 41
  143.4 23.46 23
  143.5 9.6 9
  143.6 2.6 2
  156.4 3.29 3
  156.5 4.38 4
  156.6 8.15 8
  156.7 17.1 17
  156.8 30.35 30
  156.9 42.25 42
  157.0 46.94 46
  157.1 43.12 43
  157.2 33.46 33
  157.3 21.17 21
  157.4 9.41 9
  157.5 1.73 1
  174.1 2.36 2
  174.2 4.02 4
  174.3 5.96 5
  174.4 7.27 7
  174.5 8.25 8
  174.6 11.67 11
  174.7 21.43 21
  174.8 39.9 39
  174.9 65.1 65
  175.0 88.99 88
  175.1 100.0 99
  175.2 90.76 90
  175.3 64.63 64
  175.4 33.7 33
  175.5 10.17 10
  175.6 0.0 0
  436.6 0.26 0
  436.7 1.79 1
  436.8 5.46 5
  436.9 10.24 10
  437.0 13.63 13
  437.1 13.84 13
  437.2 11.4 11
  437.3 7.91 7
  437.4 4.53 4
  454.9 1.65 1
  455.0 4.0 3
  455.1 7.06 7
  455.2 9.27 9
  455.3 9.31 9
  455.4 7.38 7
  455.5 4.73 4
  455.6 2.48 2
//