ACCESSION: MSBNK-RIKEN_NPDepo-NGA03238
RECORD_TITLE: allopregnanolone; 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: 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$SPLASH: splash10-0f79-0921000000-b596f4877f06ea41e925
PK$NUM_PEAK: 406
PK$PEAK: m/z int. rel.int.
  70.4 1.47 1
  70.5 3.95 3
  70.6 7.23 7
  70.7 10.02 10
  70.8 11.84 11
  70.9 13.53 13
  71.0 15.98 15
  71.1 18.79 18
  71.2 20.27 20
  71.3 18.55 18
  71.4 13.21 13
  71.5 6.31 6
  71.6 1.09 1
  80.4 1.53 1
  80.5 3.85 3
  80.6 7.16 7
  80.7 10.41 10
  80.8 12.68 12
  80.9 13.69 13
  81.0 13.95 13
  81.1 14.4 14
  81.2 15.25 15
  81.3 15.04 15
  81.4 12.04 12
  81.5 6.76 6
  81.6 1.99 1
  94.4 0.71 0
  94.5 1.82 1
  94.6 4.53 4
  94.7 8.51 8
  94.8 12.43 12
  94.9 14.82 14
  95.0 15.58 15
  95.1 15.71 15
  95.2 15.47 15
  95.3 13.73 13
  95.4 9.72 9
  95.5 4.69 4
  95.6 0.96 0
  104.6 2.18 2
  104.7 3.85 3
  104.8 5.92 5
  104.9 8.02 8
  105.0 9.26 9
  105.1 8.87 8
  105.2 7.11 7
  105.3 4.98 4
  105.4 3.16 3
  106.5 2.43 2
  106.6 3.8 3
  106.7 6.07 6
  106.8 9.33 9
  106.9 13.12 13
  107.0 16.08 16
  107.1 17.05 17
  107.2 16.13 16
  107.3 13.82 13
  107.4 9.95 9
  107.5 5.02 5
  107.6 0.99 0
  108.6 2.23 2
  108.7 3.75 3
  108.8 7.01 7
  108.9 10.86 10
  109.0 13.47 13
  109.1 14.26 14
  109.2 13.56 13
  109.3 11.38 11
  109.4 7.69 7
  109.5 3.6 3
  118.5 1.02 1
  118.6 2.53 2
  118.7 5.45 5
  118.8 9.03 9
  118.9 11.62 11
  119.0 12.43 12
  119.1 11.94 11
  119.2 10.71 10
  119.3 8.51 8
  119.4 5.41 5
  119.5 2.47 2
  120.3 0.85 0
  120.4 2.28 2
  120.5 4.39 4
  120.6 7.36 7
  120.7 11.5 11
  120.8 16.94 16
  120.9 23.14 23
  121.0 28.61 28
  121.1 31.51 31
  121.2 30.82 30
  121.3 26.86 26
  121.4 20.49 20
  121.5 12.8 12
  121.6 5.48 5
  121.7 0.82 0
  122.6 1.96 1
  122.7 3.55 3
  122.8 4.77 4
  122.9 5.78 5
  123.0 7.53 7
  123.1 9.9 9
  123.2 11.24 11
  123.3 10.11 10
  123.4 6.93 6
  123.5 3.39 3
  132.4 1.36 1
  132.5 3.75 3
  132.6 6.82 6
  132.7 10.11 10
  132.8 13.69 13
  132.9 17.09 17
  133.0 19.05 19
  133.1 19.51 19
  133.2 19.72 19
  133.3 19.4 19
  133.4 16.23 16
  133.5 9.73 9
  133.6 3.08 3
  134.3 1.69 1
  134.4 3.66 3
  134.5 6.98 6
  134.6 11.56 11
  134.7 18.44 18
  134.8 29.91 29
  134.9 46.45 46
  135.0 63.77 63
  135.1 74.83 74
  135.2 75.0 74
  135.3 64.27 64
  135.4 45.9 45
  135.5 25.04 25
  135.6 7.91 7
  135.7 0.0 0
  136.6 1.81 1
  136.7 3.23 3
  136.8 4.95 4
  136.9 6.95 6
  137.0 9.02 9
  137.1 10.36 10
  137.2 9.99 9
  137.3 7.74 7
  137.4 4.58 4
  137.5 1.85 1
  144.6 1.69 1
  144.7 2.81 2
  144.8 5.39 5
  144.9 9.34 9
  145.0 12.8 12
  145.1 13.78 13
  145.2 12.14 12
  145.3 9.11 9
  145.4 5.74 5
  145.5 2.68 2
  146.3 0.97 0
  146.4 2.08 2
  146.5 4.29 4
  146.6 8.14 8
  146.7 13.75 13
  146.8 21.35 21
  146.9 31.56 31
  147.0 43.51 43
  147.1 53.22 53
  147.2 56.33 56
  147.3 51.79 51
  147.4 41.27 41
  147.5 26.99 26
  147.6 12.32 12
  147.7 2.13 2
  148.4 0.86 0
  148.5 2.11 2
  148.6 4.86 4
  148.7 9.24 9
  148.8 15.04 15
  148.9 21.55 21
  149.0 27.26 27
  149.1 30.51 30
  149.2 30.77 30
  149.3 28.27 28
  149.4 22.79 22
  149.5 14.52 14
  149.6 5.89 5
  149.7 0.5 0
  150.6 1.64 1
  150.7 2.81 2
  150.8 4.79 4
  150.9 6.97 6
  151.0 8.39 8
  151.1 8.61 8
  151.2 7.95 7
  151.3 6.83 6
  151.4 5.28 5
  151.5 3.28 3
  158.5 1.48 1
  158.6 3.19 3
  158.7 5.38 5
  158.8 8.06 8
  158.9 11.44 11
  159.0 15.44 15
  159.1 19.13 19
  159.2 20.9 20
  159.3 19.33 19
  159.4 14.42 14
  159.5 8.02 8
  159.6 2.73 2
  160.4 1.14 1
  160.5 3.45 3
  160.6 7.92 7
  160.7 16.27 16
  160.8 28.41 28
  160.9 39.98 39
  161.0 45.59 45
  161.1 44.76 44
  161.2 42.33 42
  161.3 41.68 41
  161.4 39.62 39
  161.5 30.84 30
  161.6 16.3 16
  161.7 3.38 3
  162.4 1.75 1
  162.5 3.52 3
  162.6 6.19 6
  162.7 10.34 10
  162.8 16.18 16
  162.9 22.43 22
  163.0 27.02 26
  163.1 29.09 29
  163.2 29.2 29
  163.3 27.22 27
  163.4 21.85 21
  163.5 13.3 13
  163.6 4.84 4
  163.7 0.1 0
  172.5 1.04 1
  172.6 3.65 3
  172.7 7.78 7
  172.8 12.76 12
  172.9 17.85 17
  173.0 22.08 22
  173.1 24.44 24
  173.2 24.5 24
  173.3 22.29 22
  173.4 17.55 17
  173.5 10.66 10
  173.6 3.83 3
  174.4 1.51 1
  174.5 4.22 4
  174.6 7.36 7
  174.7 10.57 10
  174.8 14.95 14
  174.9 21.79 21
  175.0 30.71 30
  175.1 39.82 39
  175.2 46.97 46
  175.3 49.29 49
  175.4 43.27 43
  175.5 28.72 28
  175.6 11.77 11
  175.7 0.73 0
  176.9 1.38 1
  177.0 3.16 3
  177.1 5.34 5
  177.2 6.89 6
  177.3 6.93 6
  177.4 5.26 5
  177.5 2.67 2
  186.4 1.98 1
  186.5 4.23 4
  186.6 7.16 7
  186.7 10.54 10
  186.8 15.27 15
  186.9 22.18 22
  187.0 29.81 29
  187.1 35.06 35
  187.2 36.74 36
  187.3 35.97 35
  187.4 32.46 32
  187.5 24.18 24
  187.6 12.27 12
  187.7 2.27 2
  188.3 1.08 1
  188.4 2.53 2
  188.5 5.31 5
  188.6 11.14 11
  188.7 22.51 22
  188.8 40.86 40
  188.9 63.82 63
  189.0 84.58 84
  189.1 96.76 96
  189.2 100.0 99
  189.3 96.83 96
  189.4 85.04 84
  189.5 60.77 60
  189.6 29.5 29
  189.7 5.89 5
  189.8 0.0 0
  200.5 1.21 1
  200.6 2.04 2
  200.7 5.15 5
  200.8 11.21 11
  200.9 18.9 18
  201.0 25.12 25
  201.1 27.38 27
  201.2 26.14 26
  201.3 24.15 24
  201.4 22.43 22
  201.5 18.78 18
  201.6 11.73 11
  201.7 3.95 3
  204.7 2.28 2
  204.8 3.85 3
  204.9 5.59 5
  205.0 6.85 6
  205.1 7.02 7
  205.2 5.99 5
  205.3 4.19 4
  205.4 2.34 2
  212.6 1.79 1
  212.7 3.62 3
  212.8 5.57 5
  212.9 7.18 7
  213.0 8.75 8
  213.1 10.5 10
  213.2 11.62 11
  213.3 10.84 10
  213.4 8.03 8
  213.5 4.4 4
  213.6 1.53 1
  218.7 1.57 1
  218.8 3.47 3
  218.9 5.36 5
  219.0 6.09 6
  219.1 5.55 5
  219.2 4.67 4
  219.3 3.84 3
  219.4 2.68 2
  226.7 2.57 2
  226.8 3.86 3
  226.9 5.98 5
  227.0 8.86 8
  227.1 11.38 11
  227.2 11.95 11
  227.3 10.01 9
  227.4 6.58 6
  227.5 3.32 3
  230.8 2.95 2
  230.9 4.79 4
  231.0 7.05 7
  231.1 8.23 8
  231.2 7.77 7
  231.3 6.44 6
  231.4 4.94 4
  231.5 3.22 3
  242.9 3.83 3
  243.0 5.14 5
  243.1 6.31 6
  243.2 7.25 7
  243.3 7.55 7
  243.4 6.54 6
  243.5 4.21 4
  243.6 1.63 1
  256.4 0.57 0
  256.5 2.53 2
  256.6 5.92 5
  256.7 10.65 10
  256.8 17.61 17
  256.9 27.3 27
  257.0 38.19 38
  257.1 47.55 47
  257.2 53.72 53
  257.3 55.87 55
  257.4 51.94 51
  257.5 39.93 39
  257.6 22.37 22
  257.7 6.54 6
  257.8 0.04 0
  282.4 1.3 1
  282.5 2.8 2
  282.6 6.19 6
  282.7 12.43 12
  282.8 22.53 22
  282.9 36.14 36
  283.0 50.88 50
  283.1 62.77 62
  283.2 68.66 68
  283.3 68.39 68
  283.4 63.14 63
  283.5 52.15 52
  283.6 34.71 34
  283.7 15.24 15
  283.8 2.14 2
  300.4 1.35 1
  300.5 3.07 3
  300.6 5.38 5
  300.7 9.65 9
  300.8 17.51 17
  300.9 29.93 29
  301.0 46.58 46
  301.1 65.35 65
  301.2 82.13 82
  301.3 92.1 92
  301.4 90.82 90
  301.5 75.53 75
  301.6 48.64 48
  301.7 20.1 20
  301.8 2.13 2
//