MassBank Record: NGA02329



 Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02329
RECORD_TITLE: Rizinsan A; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0000902040-6f3657bb0effa695187d PK$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 //