ACCESSION: MSBNK-RIKEN_NPDepo-NGA00089
RECORD_TITLE: Rizinsan 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$NAME: Rizinsan A
CH$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$SPLASH: splash10-0udi-0000900000-33c17d5a492597177af7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  452.2 1.65 1
  452.3 3.03 3
  452.4 5.51 5
  452.5 9.23 9
  452.6 14.18 14
  452.7 21.16 21
  452.8 32.01 31
  452.9 48.09 48
  453.0 68.06 67
  453.1 87.43 87
  453.2 100.0 99
  453.3 99.52 99
  453.4 82.58 82
  453.5 53.07 53
  453.6 22.67 22
  453.7 3.12 3
  470.9 3.89 3
  471.0 4.81 4
  471.1 6.05 6
  471.2 7.51 7
  471.3 8.28 8
  471.4 7.3 7
  471.5 4.67 4
  471.6 1.78 1
//