ACCESSION: MSBNK-RIKEN_NPDepo-NGA03239
RECORD_TITLE: allopregnanolone; 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: 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$SPLASH: splash10-0udi-0956000000-a3a0be1e83d07ef565ca
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  120.5 1.48 1
  120.6 2.59 2
  120.7 3.98 3
  120.8 5.61 5
  120.9 7.12 7
  121.0 7.95 7
  121.1 7.98 7
  121.2 7.65 7
  121.3 7.19 7
  121.4 6.21 6
  121.5 4.31 4
  121.6 2.01 2
  134.4 0.63 0
  134.5 1.66 1
  134.6 3.96 3
  134.7 7.68 7
  134.8 12.64 12
  134.9 17.92 17
  135.0 21.88 21
  135.1 23.21 23
  135.2 22.24 22
  135.3 19.81 19
  135.4 15.74 15
  135.5 9.78 9
  135.6 3.63 3
  146.5 1.23 1
  146.6 2.56 2
  146.7 4.71 4
  146.8 7.26 7
  146.9 9.46 9
  147.0 10.98 10
  147.1 12.08 12
  147.2 12.83 12
  147.3 12.57 12
  147.4 10.42 10
  147.5 6.58 6
  147.6 2.6 2
  148.7 1.86 1
  148.8 2.83 2
  148.9 4.86 4
  149.0 7.55 7
  149.1 9.78 9
  149.2 10.83 10
  149.3 10.68 10
  149.4 9.25 9
  149.5 6.38 6
  149.6 2.89 2
  160.5 1.3 1
  160.6 2.49 2
  160.7 4.45 4
  160.8 6.84 6
  160.9 8.83 8
  161.0 9.97 9
  161.1 10.44 10
  161.2 10.47 10
  161.3 9.87 9
  161.4 8.22 8
  161.5 5.5 5
  161.6 2.47 2
  162.6 2.11 2
  162.7 4.16 4
  162.8 6.82 6
  162.9 9.59 9
  163.0 11.96 11
  163.1 13.14 13
  163.2 12.57 12
  163.3 10.69 10
  163.4 8.28 8
  163.5 5.59 5
  163.6 2.77 2
  172.7 1.95 1
  172.8 3.04 3
  172.9 4.8 4
  173.0 6.86 6
  173.1 8.37 8
  173.2 8.59 8
  173.3 7.33 7
  173.4 5.03 5
  173.5 2.57 2
  174.6 0.95 0
  174.7 1.87 1
  174.8 4.0 3
  174.9 7.26 7
  175.0 10.61 10
  175.1 13.1 13
  175.2 14.55 14
  175.3 14.7 14
  175.4 12.64 12
  175.5 8.2 8
  175.6 3.2 3
  186.6 1.75 1
  186.7 3.37 3
  186.8 5.11 5
  186.9 6.71 6
  187.0 8.23 8
  187.1 9.71 9
  187.2 10.88 10
  187.3 11.15 11
  187.4 9.8 9
  187.5 6.71 6
  187.6 2.95 2
  188.4 1.03 1
  188.5 2.16 2
  188.6 3.92 3
  188.7 7.15 7
  188.8 12.52 12
  188.9 19.27 19
  189.0 25.34 25
  189.1 28.95 28
  189.2 29.78 29
  189.3 28.11 28
  189.4 23.62 23
  189.5 16.14 16
  189.6 7.58 7
  189.7 1.26 1
  200.7 1.43 1
  200.8 2.49 2
  200.9 4.09 4
  201.0 5.91 5
  201.1 7.26 7
  201.2 7.64 7
  201.3 7.13 7
  201.4 5.95 5
  201.5 4.2 4
  201.6 2.17 2
  256.4 0.61 0
  256.5 1.96 1
  256.6 4.33 4
  256.7 7.54 7
  256.8 12.0 11
  256.9 19.01 18
  257.0 28.97 28
  257.1 39.31 39
  257.2 45.96 45
  257.3 46.58 46
  257.4 41.19 41
  257.5 30.84 30
  257.6 17.81 17
  257.7 6.23 6
  257.8 0.69 0
  282.4 1.17 1
  282.5 2.45 2
  282.6 4.14 4
  282.7 6.56 6
  282.8 10.48 10
  282.9 16.86 16
  283.0 26.0 25
  283.1 36.36 36
  283.2 44.38 44
  283.3 46.37 46
  283.4 40.94 40
  283.5 29.62 29
  283.6 16.08 16
  283.7 4.83 4
  283.8 0.0 0
  300.4 0.7 0
  300.5 3.52 3
  300.6 8.57 8
  300.7 15.18 15
  300.8 23.68 23
  300.9 36.32 36
  301.0 54.53 54
  301.1 75.15 75
  301.2 91.85 91
  301.3 100.0 99
  301.4 97.28 97
  301.5 81.57 81
  301.6 54.02 53
  301.7 23.73 23
  301.8 2.84 2
//