MassBank Record: NGA00850



 Yuccagenin; 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: NGA00850
RECORD_TITLE: Yuccagenin; 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, Sapogenins

CH$NAME: Yuccagenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H42O4 CH$EXACT_MASS: 430.63339 CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC=C5CC(O)[C@H](O)C[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C CH$IUPAC: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18?,19?,20?,21?,22+,23?,24?,25-,26-,27+/m0/s1 CH$LINK: CAS 511-97-7 CH$LINK: PUBCHEM CID:2340787 CH$LINK: INCHIKEY ORXKASWXOVPKDV-RTDXVKPISA-N
AC$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$SPLASH: splash10-001r-0070900000-ea080c04132e654dea62 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 286.3 1.56 1 286.4 2.77 2 286.5 5.43 5 286.6 9.93 9 286.7 16.96 16 286.8 28.21 28 286.9 44.73 44 287.0 63.98 63 287.1 80.02 79 287.2 87.47 87 287.3 84.07 83 287.4 69.78 69 287.5 46.95 46 287.6 22.21 22 287.7 4.24 4 430.4 0.96 0 430.5 2.79 2 430.6 5.64 5 430.7 10.11 10 430.8 18.38 18 430.9 32.85 32 431.0 53.49 53 431.1 76.09 76 431.2 93.55 93 431.3 100.0 99 431.4 93.82 93 431.5 76.64 76 431.6 51.73 51 431.7 25.18 25 431.8 5.78 5 431.9 0.0 0 //