MassBank Record: NGA00092



 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: NGA00092
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$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)C1O.N CH$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$SPLASH: splash10-0udi-0000902050-0b10258879126f101999 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 452.3 2.27 2 452.4 3.4 3 452.5 5.73 5 452.6 10.32 10 452.7 18.69 18 452.8 32.37 32 452.9 51.27 51 453.0 72.27 72 453.1 90.25 90 453.2 100.0 99 453.3 96.53 96 453.4 77.1 77 453.5 46.36 46 453.6 16.87 16 453.7 1.17 1 646.4 1.56 1 646.5 2.66 2 646.6 4.74 4 646.7 8.46 8 646.8 14.43 14 646.9 22.08 22 647.0 28.95 28 647.1 31.44 31 647.2 27.4 27 647.3 18.27 18 647.4 8.43 8 647.5 1.93 1 822.2 1.66 1 822.3 2.84 2 822.4 4.29 4 822.5 5.61 5 822.6 7.27 7 822.7 11.26 11 822.8 19.55 19 822.9 30.96 30 823.0 41.73 41 823.1 49.87 49 823.2 55.69 55 823.3 56.96 56 823.4 48.74 48 823.5 30.96 30 823.6 11.95 11 823.7 1.14 1 //