MassBank Record: NGA02330



 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: NGA02330
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$SMILES: CC12CC[C@](C)(C(=O)O)CC1C1=CC(=O)[C@@H]3C4(C)CC[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2.N CH$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$SPLASH: splash10-0udi-0000902000-fcb6103f08322b122d15 PK$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 //