ACCESSION: MSBNK-RIKEN_NPDepo-NGA02133
RECORD_TITLE: 3-O-Acetyldiosgenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0zfr-1930000000-39b1c71c087d62539a9f
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  68.4 3.07 3
  68.5 4.46 4
  68.6 6.61 6
  68.7 10.26 10
  68.8 14.82 14
  68.9 18.48 18
  69.0 20.77 20
  69.1 23.19 23
  69.2 25.75 25
  69.3 25.32 25
  69.4 19.57 19
  69.5 10.83 10
  69.6 3.87 3
  106.6 3.06 3
  106.7 4.93 4
  106.8 7.4 7
  106.9 9.22 9
  107.0 9.84 9
  107.1 9.58 9
  107.2 8.51 8
  107.3 6.49 6
  107.4 4.03 4
  108.5 2.11 2
  108.6 5.58 5
  108.7 11.4 11
  108.8 19.5 19
  108.9 29.13 29
  109.0 36.46 36
  109.1 36.49 36
  109.2 29.09 29
  109.3 19.69 19
  109.4 12.7 12
  109.5 7.91 7
  109.6 4.07 4
  120.4 2.65 2
  120.5 4.96 4
  120.6 8.54 8
  120.7 12.27 12
  120.8 14.89 14
  120.9 15.87 15
  121.0 15.21 15
  121.1 13.04 13
  121.2 9.75 9
  121.3 6.19 6
  130.5 2.19 2
  130.6 4.75 4
  130.7 9.59 9
  130.8 14.73 14
  130.9 16.45 16
  131.0 13.06 13
  131.1 7.1 7
  131.2 2.6 2
  132.5 2.59 2
  132.6 6.38 6
  132.7 11.35 11
  132.8 13.93 13
  132.9 12.25 12
  133.0 8.44 8
  133.1 5.66 5
  142.4 2.13 2
  142.5 3.98 3
  142.6 7.96 7
  142.7 13.9 13
  142.8 18.79 18
  142.9 18.62 18
  143.0 13.08 13
  143.1 6.76 6
  144.8 3.45 3
  144.9 6.51 6
  145.0 10.18 10
  145.1 11.93 11
  145.2 10.09 10
  145.3 5.94 5
  146.2 3.26 3
  146.3 5.75 5
  146.4 8.18 8
  146.5 8.95 8
  146.6 8.4 8
  146.7 8.85 8
  146.8 11.69 11
  146.9 15.36 15
  147.0 16.74 16
  147.1 14.22 14
  147.2 9.07 9
  147.3 4.14 4
  148.6 3.09 3
  148.7 4.59 4
  148.8 7.68 7
  148.9 10.88 10
  149.0 11.5 11
  149.1 8.98 8
  156.3 0.6 0
  156.4 7.18 7
  156.5 22.62 22
  156.6 38.74 38
  156.7 45.17 45
  156.8 42.81 42
  156.9 42.38 42
  157.0 48.12 48
  157.1 52.46 52
  157.2 47.26 47
  157.3 33.54 33
  157.4 18.16 18
  157.5 6.79 6
  158.5 3.87 3
  158.6 5.47 5
  158.7 6.66 6
  158.8 7.74 7
  158.9 8.89 8
  159.0 9.34 9
  159.1 8.54 8
  159.2 7.46 7
  159.3 7.13 7
  159.4 6.81 6
  159.5 5.28 5
  184.9 3.78 3
  185.0 5.46 5
  185.1 7.25 7
  185.2 7.65 7
  185.3 5.9 5
  210.8 3.67 3
  210.9 6.61 6
  211.0 9.07 9
  211.1 8.8 8
  211.2 5.98 5
  252.5 2.59 2
  252.6 4.2 4
  252.7 11.41 11
  252.8 29.25 29
  252.9 56.03 55
  253.0 82.9 82
  253.1 98.95 98
  253.2 96.04 95
  253.3 73.58 73
  253.4 41.47 41
  253.5 14.46 14
  253.6 1.54 1
  312.7 2.81 2
  312.8 4.72 4
  312.9 7.82 7
  313.0 11.67 11
  313.1 14.41 14
  313.2 13.95 13
  313.3 10.26 10
  313.4 5.73 5
//