ACCESSION: MSBNK-RIKEN_NPDepo-NGA02330
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0000902000-fcb6103f08322b122d15
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  452.1 1.34 1
  452.2 2.62 2
  452.3 4.93 4
  452.4 8.35 8
  452.5 12.63 12
  452.6 17.95 17
  452.7 25.91 25
  452.8 39.03 38
  452.9 57.68 57
  453.0 77.87 77
  453.1 93.48 93
  453.2 99.99 99
  453.3 94.42 94
  453.4 75.02 74
  453.5 45.5 45
  453.6 16.9 16
  453.7 1.84 1
  470.7 2.11 2
  470.8 3.85 3
  470.9 5.98 5
  471.0 8.2 8
  471.1 9.98 9
  471.2 10.25 10
  471.3 8.25 8
  471.4 4.73 4
  471.5 1.61 1
  646.3 3.52 3
  646.4 4.59 4
  646.5 5.8 5
  646.6 7.66 7
  646.7 11.29 11
  646.8 17.03 17
  646.9 23.23 23
  647.0 27.59 27
  647.1 29.36 29
  647.2 28.86 28
  647.3 25.43 25
  647.4 18.26 18
  647.5 9.18 9
  647.6 2.14 2
  822.8 3.11 3
  822.9 4.45 4
  823.0 5.74 5
  823.1 6.32 6
  823.2 6.01 6
  823.3 5.11 5
  823.4 3.93 3
  823.5 2.43 2
//