MassBank Record: NGA00090



 Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00090
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)C1O.N CH$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$LINK: INCHIKEY ILRKKHJEINIICQ-HVYVWBRBSA-N
AC$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$SPLASH: splash10-0udi-0000901000-ba4afccf0f3968539059 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 452.2 2.35 2 452.3 4.22 4 452.4 7.0 6 452.5 10.33 10 452.6 13.85 13 452.7 18.33 18 452.8 26.2 26 452.9 40.09 40 453.0 59.93 59 453.1 81.47 81 453.2 97.46 97 453.3 100.0 99 453.4 84.62 84 453.5 55.21 55 453.6 24.09 24 453.7 3.85 3 470.8 3.82 3 470.9 5.11 5 471.0 6.75 6 471.1 9.1 9 471.2 11.58 11 471.3 12.17 12 471.4 9.38 9 471.5 4.52 4 471.6 0.65 0 646.5 1.48 1 646.6 2.52 2 646.7 4.44 4 646.8 7.5 7 646.9 11.47 11 647.0 15.39 15 647.1 18.16 18 647.2 19.13 19 647.3 17.87 17 647.4 14.13 14 647.5 8.73 8 647.6 3.71 3 //