ACCESSION: MSBNK-RIKEN_NPDepo-NGA00092
RECORD_TITLE: Rizinsan 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$NAME: Rizinsan A
CH$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$SPLASH: splash10-0udi-0000902050-0b10258879126f101999
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  452.3 2.27 2
  452.4 3.4 3
  452.5 5.73 5
  452.6 10.32 10
  452.7 18.69 18
  452.8 32.37 32
  452.9 51.27 51
  453.0 72.27 72
  453.1 90.25 90
  453.2 100.0 99
  453.3 96.53 96
  453.4 77.1 77
  453.5 46.36 46
  453.6 16.87 16
  453.7 1.17 1
  646.4 1.56 1
  646.5 2.66 2
  646.6 4.74 4
  646.7 8.46 8
  646.8 14.43 14
  646.9 22.08 22
  647.0 28.95 28
  647.1 31.44 31
  647.2 27.4 27
  647.3 18.27 18
  647.4 8.43 8
  647.5 1.93 1
  822.2 1.66 1
  822.3 2.84 2
  822.4 4.29 4
  822.5 5.61 5
  822.6 7.27 7
  822.7 11.26 11
  822.8 19.55 19
  822.9 30.96 30
  823.0 41.73 41
  823.1 49.87 49
  823.2 55.69 55
  823.3 56.96 56
  823.4 48.74 48
  823.5 30.96 30
  823.6 11.95 11
  823.7 1.14 1
//