ACCESSION: MSBNK-RIKEN_NPDepo-NGA02135
RECORD_TITLE: 3-O-Acetyldiosgenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0024900000-be76c6a7ef15d7f02812
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  106.8 2.18 2
  106.9 4.18 4
  107.0 6.02 6
  107.1 6.07 6
  107.2 4.19 4
  156.6 2.56 2
  156.7 3.94 3
  156.8 5.67 5
  156.9 7.21 7
  157.0 7.82 7
  157.1 6.92 6
  157.2 4.69 4
  157.3 2.29 2
  252.5 1.21 1
  252.6 2.09 2
  252.7 5.67 5
  252.8 12.86 12
  252.9 21.85 21
  253.0 29.17 29
  253.1 32.24 32
  253.2 30.16 30
  253.3 23.23 23
  253.4 13.53 13
  253.5 5.02 5
  312.3 2.11 2
  312.4 4.2 4
  312.5 6.69 6
  312.6 8.26 8
  312.7 8.36 8
  312.8 9.06 9
  312.9 14.47 14
  313.0 27.19 27
  313.1 44.79 44
  313.2 59.21 59
  313.3 61.08 61
  313.4 47.28 47
  313.5 25.12 25
  313.6 6.85 6
  313.7 0.0 0
  456.4 1.42 1
  456.5 2.63 2
  456.6 4.44 4
  456.7 7.37 7
  456.8 15.5 15
  456.9 30.01 29
  457.0 47.69 47
  457.1 65.32 65
  457.2 82.41 82
  457.3 96.57 96
  457.4 99.86 99
  457.5 85.24 85
  457.6 55.86 55
  457.7 24.67 24
  457.8 5.08 5
//