MassBank Record: NGA00849



 Yuccagenin; 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: NGA00849
RECORD_TITLE: Yuccagenin; 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, Sapogenins

CH$NAME: Yuccagenin CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H42O4 CH$EXACT_MASS: 430.6334 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: CHEMSPIDER 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$SPLASH: splash10-001i-0010900000-39585ed288297b98ace4 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 286.5 1.2 1 286.6 2.5 2 286.7 4.43 4 286.8 7.0 6 286.9 10.46 10 287.0 15.14 15 287.1 20.33 20 287.2 23.85 23 287.3 23.32 23 287.4 18.3 18 287.5 10.83 10 287.6 4.06 4 430.4 1.27 1 430.5 2.94 2 430.6 5.87 5 430.7 9.87 9 430.8 16.54 16 430.9 29.43 29 431.0 49.86 49 431.1 73.27 73 431.2 91.7 91 431.3 100.0 99 431.4 97.58 97 431.5 84.5 84 431.6 60.89 60 431.7 31.86 31 431.8 7.99 7 431.9 0.01 0 //

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