ACCESSION: MSBNK-RIKEN_NPDepo-NGA02329
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$SMILES: CC12CC[C@](C)(C(=O)O)CC1C1=CC(=O)[C@@H]3C4(C)CC[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2.N
CH$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$LINK: INCHIKEY ILRKKHJEINIICQ-XXJJNYGISA-N
CH$LINK: PUBCHEM CID:44662876

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$SPLASH: splash10-0udi-0000902040-6f3657bb0effa695187d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  452.1 1.69 1
  452.2 3.35 3
  452.3 6.93 6
  452.4 12.36 12
  452.5 18.5 18
  452.6 25.39 25
  452.7 35.68 35
  452.8 51.84 51
  452.9 71.92 71
  453.0 89.98 89
  453.1 99.98 99
  453.2 97.94 97
  453.3 82.15 82
  453.4 55.33 55
  453.5 26.58 26
  453.6 5.97 5
  453.7 0.16 0
  470.6 2.69 2
  470.7 3.98 3
  470.8 5.57 5
  470.9 6.81 6
  471.0 6.96 6
  471.1 5.95 5
  471.2 4.46 4
  471.3 3.21 3
  646.2 1.24 1
  646.3 2.38 2
  646.4 3.94 3
  646.5 5.78 5
  646.6 8.13 8
  646.7 11.32 11
  646.8 15.43 15
  646.9 20.05 20
  647.0 24.34 24
  647.1 27.29 27
  647.2 28.01 27
  647.3 25.67 25
  647.4 19.89 19
  647.5 11.9 11
  647.6 4.61 4
  647.7 0.49 0
  822.2 2.25 2
  822.3 3.82 3
  822.4 6.56 6
  822.5 10.59 10
  822.6 15.76 15
  822.7 21.45 21
  822.8 27.6 27
  822.9 35.68 35
  823.0 46.33 46
  823.1 55.72 55
  823.2 57.14 57
  823.3 47.67 47
  823.4 31.25 31
  823.5 15.0 14
  823.6 3.98 3
//