ACCESSION: MSBNK-RIKEN_NPDepo-NGA02091
RECORD_TITLE: Poststerone; 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, Pregnanes

CH$NAME: Poststerone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.4703
CH$SMILES: CC(=O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1
CH$LINK: CAS 10162-99-9
CH$LINK: CHEMSPIDER 390412 4478702
CH$LINK: INCHIKEY VNLQNGYIXVTQRR-BLMSIPRSSA-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$SPLASH: splash10-03di-0029000000-74b28175bb0c8bf36e47
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  214.6 2.02 2
  214.7 3.44 3
  214.8 5.26 5
  214.9 7.73 7
  215.0 10.78 10
  215.1 13.65 13
  215.2 15.42 15
  215.3 15.31 15
  215.4 12.77 12
  215.5 8.09 8
  215.6 3.07 3
  232.7 2.57 2
  232.8 4.02 4
  232.9 6.9 6
  233.0 10.94 10
  233.1 14.7 14
  233.2 16.5 16
  233.3 15.56 15
  233.4 12.2 12
  233.5 7.45 7
  233.6 2.89 2
  266.8 2.41 2
  266.9 3.74 3
  267.0 5.06 5
  267.1 6.21 6
  267.2 7.1 7
  267.3 7.52 7
  267.4 7.0 6
  267.5 5.22 5
  267.6 2.67 2
  284.8 1.6 1
  284.9 2.93 2
  285.0 4.57 4
  285.1 6.02 6
  285.2 6.97 6
  285.3 7.34 7
  285.4 6.83 6
  285.5 5.13 5
  285.6 2.71 2
  308.8 2.3 2
  308.9 3.6 3
  309.0 5.57 5
  309.1 7.42 7
  309.2 8.24 8
  309.3 7.77 7
  309.4 6.24 6
  309.5 4.0 3
  309.6 1.7 1
  326.7 2.51 2
  326.8 3.51 3
  326.9 5.33 5
  327.0 8.82 8
  327.1 13.47 13
  327.2 17.39 17
  327.3 18.71 18
  327.4 16.69 16
  327.5 11.91 11
  327.6 6.08 6
  327.7 1.46 1
  344.6 1.39 1
  344.7 3.7 3
  344.8 7.5 7
  344.9 12.42 12
  345.0 17.66 17
  345.1 22.31 22
  345.2 25.67 25
  345.3 27.02 26
  345.4 25.26 25
  345.5 19.64 19
  345.6 11.39 11
  345.7 3.8 3
  362.4 0.78 0
  362.5 1.86 1
  362.6 4.44 4
  362.7 9.48 9
  362.8 18.31 18
  362.9 31.86 31
  363.0 49.66 49
  363.1 69.63 69
  363.2 88.18 88
  363.3 100.0 99
  363.4 98.56 98
  363.5 80.17 80
  363.6 49.56 49
  363.7 19.34 19
  363.8 1.21 1
//