ACCESSION: MSBNK-RIKEN_NPDepo-NGA03397
RECORD_TITLE: Cyclogaleginoside A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4l-0900000000-c448ad6901790a882109
PK$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
//