MassBank Record: NGA02332



 Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02332
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Rizinsan A CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C42H65NO16 CH$EXACT_MASS: 839.9834500000001 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$LINK: INCHIKEY ILRKKHJEINIICQ-XXJJNYGISA-N
AC$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$SPLASH: splash10-0udi-0000900000-453df51597b923d8d1ad PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 452.2 2.05 2 452.3 3.64 3 452.4 6.14 6 452.5 9.77 9 452.6 15.3 15 452.7 24.6 24 452.8 39.73 39 452.9 60.39 60 453.0 82.04 81 453.1 97.34 97 453.2 99.95 99 453.3 87.44 87 453.4 62.73 62 453.5 33.93 33 453.6 10.91 10 453.7 0.6 0 //