MassBank Record: NGA00091



 Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00091
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0udi-0000903000-6a626a804e860e436f96 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 452.2 1.06 1 452.3 2.09 2 452.4 4.28 4 452.5 7.87 7 452.6 12.94 12 452.7 21.09 21 452.8 35.43 35 452.9 55.78 55 453.0 76.09 76 453.1 90.68 90 453.2 99.12 99 453.3 100.0 99 453.4 86.53 86 453.5 56.78 56 453.6 22.98 22 453.7 1.78 1 470.6 1.95 1 470.7 3.32 3 470.8 5.11 5 470.9 6.66 6 471.0 7.1 7 471.1 6.12 6 471.2 4.2 4 471.3 2.2 2 646.2 1.39 1 646.3 2.85 2 646.4 4.96 4 646.5 7.52 7 646.6 10.34 10 646.7 13.48 13 646.8 17.25 17 646.9 22.06 22 647.0 27.61 27 647.1 32.12 32 647.2 33.06 33 647.3 29.15 29 647.4 21.44 21 647.5 12.53 12 647.6 5.6 5 647.7 1.2 1 822.7 2.49 2 822.8 3.96 3 822.9 6.54 6 823.0 10.51 10 823.1 14.42 14 823.2 15.59 15 823.3 12.76 12 823.4 7.62 7 823.5 3.06 3 //