MassBank Record: NGA00849

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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)

ACCESSION: NGA00849
RECORD_TITLE: Yuccagenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, 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
//