ACCESSION: MSBNK-RIKEN_NPDepo-NGA00090
RECORD_TITLE: Rizinsan 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$NAME: Rizinsan A
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₄₂H₆₅NO₁₆
CH$EXACT_MASS: 839.9835
CH$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)C1O.N
CH$IUPAC: InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21?,22-,23+,24+,25-,26-,27?,28+,29-,30+,31?,34+,35-,38+,39-,40-,41+,42+;/m0./s1
CH$LINK: INCHIKEY ILRKKHJEINIICQ-HVYVWBRBSA-N
CH$LINK: PUBCHEM CID:16394501

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$SPLASH: splash10-0udi-0000901000-ba4afccf0f3968539059
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  452.2 2.35 2
  452.3 4.22 4
  452.4 7.0 6
  452.5 10.33 10
  452.6 13.85 13
  452.7 18.33 18
  452.8 26.2 26
  452.9 40.09 40
  453.0 59.93 59
  453.1 81.47 81
  453.2 97.46 97
  453.3 100.0 99
  453.4 84.62 84
  453.5 55.21 55
  453.6 24.09 24
  453.7 3.85 3
  470.8 3.82 3
  470.9 5.11 5
  471.0 6.75 6
  471.1 9.1 9
  471.2 11.58 11
  471.3 12.17 12
  471.4 9.38 9
  471.5 4.52 4
  471.6 0.65 0
  646.5 1.48 1
  646.6 2.52 2
  646.7 4.44 4
  646.8 7.5 7
  646.9 11.47 11
  647.0 15.39 15
  647.1 18.16 18
  647.2 19.13 19
  647.3 17.87 17
  647.4 14.13 14
  647.5 8.73 8
  647.6 3.71 3
//