ACCESSION: MSBNK-RIKEN_NPDepo-NGA03443
RECORD_TITLE: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac; 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$NAME: 3-Hydroxyspirost-9(11)-en-12-one, 3-Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₂O₅
CH$EXACT_MASS: 470.6551
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3=CC(=O)[C@@]4(C)C(CC5O[C@]6(CCC(C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H42O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h14,16-17,19-21,23-24,26H,6-13,15H2,1-5H3/t16?,17-,19-,20?,21?,23?,24?,26?,27-,28+,29+/m0/s1
CH$LINK: INCHIKEY CZWQTXLSOGRWOU-SOAXHMGVSA-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$SPLASH: splash10-0uk9-0123900000-fd8d85cf013da9c256b4
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  124.7 1.41 1
  124.8 3.54 3
  124.9 6.27 6
  125.0 8.73 8
  125.1 10.13 10
  125.2 10.33 10
  125.3 9.5 9
  125.4 7.58 7
  125.5 4.65 4
  125.6 1.7 1
  164.9 1.9 1
  165.0 3.33 3
  165.1 5.08 5
  165.2 6.21 6
  165.3 5.84 5
  165.4 4.0 3
  180.8 3.1 3
  180.9 4.81 4
  181.0 6.77 6
  181.1 8.38 8
  181.2 8.96 8
  181.3 7.93 7
  181.4 5.4 5
  181.5 2.41 2
  182.6 1.0 0
  182.7 2.65 2
  182.8 5.38 5
  182.9 8.43 8
  183.0 10.4 10
  183.1 10.39 10
  183.2 8.75 8
  183.3 6.54 6
  183.4 4.36 4
  183.5 2.34 2
  184.8 2.08 2
  184.9 3.82 3
  185.0 5.42 5
  185.1 5.96 5
  185.2 4.98 4
  185.3 2.99 2
  224.8 0.75 0
  224.9 2.46 2
  225.0 4.49 4
  225.1 5.32 5
  225.2 4.22 4
  225.3 2.14 2
  228.6 2.06 2
  228.7 3.58 3
  228.8 6.6 6
  228.9 11.33 11
  229.0 16.23 16
  229.1 18.62 18
  229.2 17.8 17
  229.3 15.44 15
  229.4 12.53 12
  229.5 8.49 8
  229.6 3.75 3
  266.8 2.19 2
  266.9 3.74 3
  267.0 5.19 5
  267.1 6.59 6
  267.2 8.26 8
  267.3 9.74 9
  267.4 9.68 9
  267.5 7.25 7
  267.6 3.53 3
  278.7 1.61 1
  278.8 3.87 3
  278.9 6.62 6
  279.0 8.95 8
  279.1 10.98 10
  279.2 13.57 13
  279.3 16.16 16
  279.4 16.14 16
  279.5 11.89 11
  279.6 5.46 5
  279.7 0.67 0
  296.7 1.25 1
  296.8 3.86 3
  296.9 7.83 7
  297.0 12.02 12
  297.1 14.98 14
  297.2 16.01 15
  297.3 14.92 14
  297.4 11.52 11
  297.5 6.53 6
  297.6 2.03 2
  326.7 1.4 1
  326.8 3.4 3
  326.9 5.89 5
  327.0 7.59 7
  327.1 8.05 8
  327.2 8.11 8
  327.3 8.18 8
  327.4 7.31 7
  327.5 4.85 4
  327.6 1.92 1
  356.4 1.72 1
  356.5 3.24 3
  356.6 4.57 4
  356.7 6.07 6
  356.8 9.67 9
  356.9 17.65 17
  357.0 29.82 29
  357.1 42.9 42
  357.2 52.72 52
  357.3 55.62 55
  357.4 49.24 49
  357.5 34.6 34
  357.6 17.38 17
  357.7 4.5 4
  374.8 1.16 1
  374.9 3.55 3
  375.0 6.41 6
  375.1 8.56 8
  375.2 9.33 9
  375.3 8.57 8
  375.4 6.39 6
  375.5 3.51 3
  392.8 0.5 0
  392.9 2.51 2
  393.0 7.92 7
  393.1 15.84 15
  393.2 22.88 22
  393.3 26.01 25
  393.4 24.76 24
  393.5 20.06 20
  393.6 12.93 12
  393.7 5.43 5
  393.8 0.53 0
  434.7 2.97 2
  434.8 4.8 4
  434.9 9.44 9
  435.0 16.98 16
  435.1 25.21 25
  435.2 30.95 30
  435.3 32.51 32
  435.4 30.16 30
  435.5 24.44 24
  435.6 15.9 15
  435.7 6.77 6
  435.8 0.75 0
  452.4 1.35 1
  452.5 4.37 4
  452.6 8.43 8
  452.7 12.75 12
  452.8 18.87 18
  452.9 30.59 30
  453.0 49.74 49
  453.1 72.22 72
  453.2 90.51 90
  453.3 99.99 99
  453.4 99.89 99
  453.5 88.74 88
  453.6 64.89 64
  453.7 33.67 33
  453.8 8.08 8
  453.9 0.0 0
  470.4 1.32 1
  470.5 4.38 4
  470.6 7.52 7
  470.7 9.43 9
  470.8 12.62 12
  470.9 23.1 23
  471.0 44.1 44
  471.1 70.17 70
  471.2 90.17 90
  471.3 97.18 97
  471.4 92.03 91
  471.5 77.0 76
  471.6 52.92 52
  471.7 25.04 25
  471.8 3.99 3
//