MassBank Record: NGA00851



 Yuccagenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00851
RECORD_TITLE: Yuccagenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0090200000-98403112d07c271aab20 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 172.7 1.21 1 172.8 2.51 2 172.9 4.49 4 173.0 6.52 6 173.1 7.49 7 173.2 6.58 6 173.3 4.13 4 173.4 1.57 1 268.9 2.39 2 269.0 4.24 4 269.1 6.69 6 269.2 8.65 8 269.3 8.91 8 269.4 7.01 7 269.5 3.81 3 286.3 0.87 0 286.4 2.32 2 286.5 4.86 4 286.6 8.79 8 286.7 15.01 14 286.8 25.76 25 286.9 42.8 42 287.0 64.71 64 287.1 86.1 86 287.2 99.82 99 287.3 100.0 99 287.4 84.56 84 287.5 57.18 57 287.6 27.31 27 287.7 5.52 5 287.8 0.01 0 430.6 2.58 2 430.7 3.49 3 430.8 5.51 5 430.9 9.77 9 431.0 15.56 15 431.1 20.43 20 431.2 22.75 22 431.3 23.33 23 431.4 23.25 23 431.5 21.41 21 431.6 16.07 16 431.7 8.35 8 431.8 1.87 1 //