ACCESSION: MSBNK-RIKEN_NPDepo-NGA02863
RECORD_TITLE: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, 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$NAME: 3-Hydroxyspirostan-12-one (3beta,5alpha,25R)-form, Ac
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₄O₅
CH$EXACT_MASS: 472.671
CH$SMILES: CC(=O)OC1CC[C@]2(C)C3CC(=O)[C@@]4(C)C(CC5OC6(CC[C@@H](C)CO6)[C@@H](C)C54)C3CC[C@H]2C1
CH$IUPAC: InChI=1S/C29H44O5/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/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20?,21?,22?,23?,24?,26?,27+,28-,29?/m1/s1
CH$LINK: INCHIKEY CVKZWRTYHCDWTE-FPZSAOHGSA-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$SPLASH: splash10-00di-0023900000-7ac80e835c15d75d618d
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  172.7 1.63 1
  172.8 3.33 3
  172.9 5.36 5
  173.0 6.93 6
  173.1 7.33 7
  173.2 6.4 6
  173.3 4.58 4
  173.4 2.58 2
  182.6 0.93 0
  182.7 2.04 2
  182.8 3.3 3
  182.9 4.15 4
  183.0 4.48 4
  183.1 4.56 4
  183.2 4.5 4
  183.3 3.96 3
  183.4 2.79 2
  184.8 1.88 1
  184.9 3.11 3
  185.0 4.48 4
  185.1 5.44 5
  185.2 5.55 5
  185.3 4.57 4
  185.4 2.75 2
  186.7 1.88 1
  186.8 3.21 3
  186.9 4.87 4
  187.0 5.85 5
  187.1 5.65 5
  187.2 4.71 4
  187.3 3.61 3
  187.4 2.43 2
  280.5 2.01 2
  280.6 3.93 3
  280.7 7.17 7
  280.8 11.68 11
  280.9 17.42 17
  281.0 24.13 24
  281.1 30.37 30
  281.2 33.82 33
  281.3 32.97 32
  281.4 27.9 27
  281.5 19.75 19
  281.6 10.51 10
  281.7 2.99 2
  298.5 1.79 1
  298.6 2.85 2
  298.7 4.6 4
  298.8 7.42 7
  298.9 11.27 11
  299.0 15.52 15
  299.1 19.19 19
  299.2 21.28 21
  299.3 20.9 20
  299.4 17.41 17
  299.5 11.34 11
  299.6 4.86 4
  299.7 0.52 0
  340.4 0.95 0
  340.5 2.3 2
  340.6 4.64 4
  340.7 8.37 8
  340.8 14.57 14
  340.9 24.22 24
  341.0 36.55 36
  341.1 48.41 48
  341.2 55.77 55
  341.3 55.78 55
  341.4 47.8 47
  341.5 33.66 33
  341.6 17.66 17
  341.7 5.05 5
  341.8 0.25 0
  346.9 1.84 1
  347.0 3.03 3
  347.1 4.58 4
  347.2 5.82 5
  347.3 5.93 5
  347.4 4.64 4
  347.5 2.6 2
  358.6 1.47 1
  358.7 2.67 2
  358.8 4.88 4
  358.9 8.13 8
  359.0 11.55 11
  359.1 14.0 13
  359.2 15.54 15
  359.3 16.83 16
  359.4 16.99 16
  359.5 13.95 13
  359.6 7.82 7
  359.7 2.04 2
  436.5 0.74 0
  436.6 2.37 2
  436.7 5.66 5
  436.8 11.24 11
  436.9 19.33 19
  437.0 28.76 28
  437.1 37.09 37
  437.2 42.1 42
  437.3 43.27 43
  437.4 40.74 40
  437.5 33.76 33
  437.6 22.29 22
  437.7 9.65 9
  437.8 1.15 1
  454.4 1.35 1
  454.5 2.3 2
  454.6 4.39 4
  454.7 8.68 8
  454.8 16.37 16
  454.9 27.86 27
  455.0 41.93 41
  455.1 55.82 55
  455.2 66.16 66
  455.3 70.16 70
  455.4 66.43 66
  455.5 54.81 54
  455.6 36.99 36
  455.7 17.7 17
  455.8 3.42 3
  472.3 0.27 0
  472.4 1.73 1
  472.5 4.77 4
  472.6 9.86 9
  472.7 17.59 17
  472.8 28.1 28
  472.9 41.73 41
  473.0 58.3 58
  473.1 76.04 75
  473.2 91.27 91
  473.3 100.0 99
  473.4 99.07 98
  473.5 85.92 85
  473.6 60.74 60
  473.7 30.46 30
  473.8 6.67 6
  473.9 0.0 0
//