ACCESSION: MSBNK-RIKEN_NPDepo-NGA03237
RECORD_TITLE: allopregnanolone; 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: Animal, Pregnanes

CH$NAME: allopregnanolone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₄O₂
CH$EXACT_MASS: 318.5039
CH$SMILES: CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
CH$LINK: CAS 516-54-1
CH$LINK: CHEMSPIDER 83760 17216124
CH$LINK: INCHIKEY AURFZBICLPNKBZ-SUZPBREPSA-N
CH$LINK: PUBCHEM CID:16760287

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$SPLASH: splash10-000i-2900000000-3af51bd77728f50e93f5
PK$NUM_PEAK: 453
PK$PEAK: m/z int. rel.int.
  54.7 1.55 1
  54.8 3.66 3
  54.9 6.71 6
  55.0 9.34 9
  55.1 10.16 10
  55.2 8.93 8
  55.3 6.44 6
  55.4 3.65 3
  66.4 2.21 2
  66.5 3.68 3
  66.6 5.03 5
  66.7 6.04 6
  66.8 7.06 7
  66.9 9.17 9
  67.0 13.13 13
  67.1 17.53 17
  67.2 19.0 18
  67.3 15.44 15
  67.4 8.62 8
  67.5 2.53 2
  68.6 1.66 1
  68.7 2.84 2
  68.8 4.54 4
  68.9 6.51 6
  69.0 8.26 8
  69.1 9.61 9
  69.2 10.53 10
  69.3 10.34 10
  69.4 8.17 8
  69.5 4.47 4
  69.6 1.18 1
  70.3 0.78 0
  70.4 2.45 2
  70.5 6.8 6
  70.6 14.63 14
  70.7 24.65 24
  70.8 34.73 34
  70.9 42.98 42
  71.0 48.0 47
  71.1 48.47 48
  71.2 43.56 43
  71.3 33.75 33
  71.4 21.19 21
  71.5 9.3 9
  71.6 1.36 1
  78.4 0.96 0
  78.5 2.92 2
  78.6 5.32 5
  78.7 7.66 7
  78.8 10.38 10
  78.9 13.93 13
  79.0 17.74 17
  79.1 20.15 20
  79.2 19.24 19
  79.3 14.45 14
  79.4 7.73 7
  79.5 2.31 2
  80.3 1.43 1
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  80.5 8.08 8
  80.6 15.02 15
  80.7 23.47 23
  80.8 31.68 31
  80.9 38.42 38
  81.0 43.04 42
  81.1 45.0 44
  81.2 43.68 43
  81.3 38.25 38
  81.4 28.29 28
  81.5 15.7 15
  81.6 4.85 4
  81.7 0.02 0
  90.4 1.37 1
  90.5 3.22 3
  90.6 5.43 5
  90.7 7.34 7
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  91.1 13.86 13
  91.2 13.46 13
  91.3 10.35 10
  91.4 5.72 5
  91.5 1.74 1
  92.4 2.06 2
  92.5 3.78 3
  92.6 7.5 7
  92.7 13.78 13
  92.8 21.53 21
  92.9 28.27 28
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  93.1 32.08 32
  93.2 29.72 29
  93.3 25.55 25
  93.4 19.34 19
  93.5 11.4 11
  93.6 4.14 4
  94.2 0.3 0
  94.3 1.84 1
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  94.7 18.3 18
  94.8 23.93 23
  94.9 30.36 30
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  95.3 29.18 29
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  95.6 4.29 4
  104.3 1.11 1
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  104.5 4.92 4
  104.6 7.36 7
  104.7 10.02 10
  104.8 14.07 14
  104.9 20.61 20
  105.0 28.39 28
  105.1 33.87 33
  105.2 34.04 34
  105.3 28.26 28
  105.4 18.29 18
  105.5 7.83 7
  105.6 0.95 0
  106.3 1.96 1
  106.4 3.55 3
  106.5 6.87 6
  106.6 12.51 12
  106.7 20.05 20
  106.8 28.52 28
  106.9 37.01 36
  107.0 44.46 44
  107.1 49.14 49
  107.2 49.0 48
  107.3 42.71 42
  107.4 30.85 30
  107.5 16.72 16
  107.6 5.41 5
  107.7 0.26 0
  108.4 1.37 1
  108.5 3.38 3
  108.6 6.27 6
  108.7 10.18 10
  108.8 15.74 15
  108.9 22.36 22
  109.0 27.32 27
  109.1 28.48 28
  109.2 26.91 26
  109.3 24.57 24
  109.4 20.78 20
  109.5 14.01 13
  109.6 5.9 5
  109.7 0.32 0
  118.3 1.33 1
  118.4 2.45 2
  118.5 4.92 4
  118.6 9.32 9
  118.7 15.38 15
  118.8 21.85 21
  118.9 27.76 27
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  119.1 37.33 37
  119.2 37.74 37
  119.3 31.37 31
  119.4 19.35 19
  119.5 7.26 7
  119.6 0.73 0
  120.3 1.3 1
  120.4 2.54 2
  120.5 4.5 4
  120.6 8.59 8
  120.7 16.36 16
  120.8 27.34 27
  120.9 38.07 38
  121.0 44.44 44
  121.1 44.91 44
  121.2 41.06 41
  121.3 34.65 34
  121.4 25.78 25
  121.5 14.93 14
  121.6 5.09 5
  121.7 0.51 0
  122.5 1.38 1
  122.6 2.94 2
  122.7 5.39 5
  122.8 8.25 8
  122.9 10.72 10
  123.0 12.21 12
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  123.2 12.69 12
  123.3 11.64 11
  123.4 9.09 9
  123.5 5.31 5
  123.6 1.77 1
  130.4 1.42 1
  130.5 2.92 2
  130.6 5.04 5
  130.7 7.63 7
  130.8 10.03 10
  130.9 10.98 10
  131.0 9.68 9
  131.1 7.31 7
  132.3 2.54 2
  132.4 4.76 4
  132.5 8.53 8
  132.6 13.98 13
  132.7 21.11 21
  132.8 29.9 29
  132.9 39.6 39
  133.0 47.83 47
  133.1 51.47 51
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  133.3 41.41 41
  133.4 30.09 30
  133.5 17.1 17
  133.6 5.85 5
  133.7 0.47 0
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  134.6 12.22 12
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  134.8 37.14 37
  134.9 54.66 54
  135.0 68.11 68
  135.1 72.64 72
  135.2 69.9 69
  135.3 63.41 63
  135.4 52.02 51
  135.5 33.7 33
  135.6 13.36 13
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  145.3 19.89 19
  145.4 15.16 15
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  146.2 0.91 0
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  146.5 9.64 9
  146.6 16.44 16
  146.7 25.04 25
  146.8 35.16 35
  146.9 45.2 45
  147.0 52.92 52
  147.1 57.37 57
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  147.4 43.62 43
  147.5 26.21 26
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  149.4 16.22 16
  149.5 10.72 10
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  149.7 0.71 0
  156.8 1.26 1
  156.9 3.1 3
  157.0 5.63 5
  157.1 7.19 7
  157.2 6.79 6
  157.3 4.96 4
  157.4 2.95 2
  158.5 2.09 2
  158.6 3.81 3
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  159.1 18.55 18
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  160.9 40.91 40
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//