ACCESSION: MSBNK-RIKEN_NPDepo-NGA02134
RECORD_TITLE: 3-O-Acetyldiosgenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 3-O-Acetyldiosgenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₄O₄
CH$EXACT_MASS: 456.6716
CH$SMILES: CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5O[C@]6(CCC(C)CO6)C(C)C5[C@@]4(C)CCC32)C1
CH$IUPAC: InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1
CH$LINK: CHEMSPIDER 17460031
CH$LINK: INCHIKEY CZCROZIJKBXZDP-YYQHPOQZSA-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$SPLASH: splash10-0udi-0295400000-7da8669ad162012e070c
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  68.7 1.64 1
  68.8 3.44 3
  68.9 7.31 7
  69.0 11.8 11
  69.1 13.67 13
  69.2 11.19 11
  69.3 6.26 6
  69.4 2.3 2
  107.0 2.7 2
  107.1 4.42 4
  107.2 6.23 6
  107.3 6.79 6
  107.4 5.43 5
  107.5 3.17 3
  146.7 2.44 2
  146.8 4.33 4
  146.9 6.28 6
  147.0 6.71 6
  147.1 5.09 5
  148.8 2.84 2
  148.9 4.41 4
  149.0 5.94 5
  149.1 6.33 6
  149.2 5.1 5
  149.3 3.06 3
  156.5 1.04 1
  156.6 2.38 2
  156.7 7.76 7
  156.8 17.07 17
  156.9 25.97 25
  157.0 27.68 27
  157.1 20.14 20
  157.2 9.02 9
  157.3 2.01 2
  252.2 1.42 1
  252.3 3.37 3
  252.4 6.91 6
  252.5 12.57 12
  252.6 20.55 20
  252.7 31.35 31
  252.8 44.23 44
  252.9 59.22 59
  253.0 76.16 76
  253.1 91.62 91
  253.2 99.54 99
  253.3 94.86 94
  253.4 75.9 75
  253.5 46.59 46
  253.6 17.56 17
  253.7 1.65 1
  312.4 0.68 0
  312.5 2.86 2
  312.6 7.39 7
  312.7 12.29 12
  312.8 16.52 16
  312.9 28.11 28
  313.0 50.92 50
  313.1 77.19 77
  313.2 89.46 89
  313.3 77.97 77
  313.4 50.43 50
  313.5 22.72 22
  313.6 6.94 6
  313.7 0.0 0
  456.7 1.81 1
  456.8 4.05 4
  456.9 10.86 10
  457.0 22.93 22
  457.1 37.79 37
  457.2 50.08 50
  457.3 54.48 54
  457.4 49.54 49
  457.5 38.16 38
  457.6 24.41 24
  457.7 11.64 11
  457.8 2.86 2
//