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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03240

allopregnanolone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03240
RECORD_TITLE: allopregnanolone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udi-0139000000-6f12546c37bb9fc163ce
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  134.6 1.62 1
  134.7 3.01 3
  134.8 4.73 4
  134.9 6.36 6
  135.0 7.57 7
  135.1 8.18 8
  135.2 8.14 8
  135.3 7.39 7
  135.4 5.86 5
  135.5 3.67 3
  188.8 2.48 2
  188.9 3.67 3
  189.0 4.78 4
  189.1 5.62 5
  189.2 6.01 6
  189.3 5.82 5
  189.4 4.91 4
  189.5 3.28 3
  256.5 1.29 1
  256.6 2.77 2
  256.7 5.04 5
  256.8 8.41 8
  256.9 13.11 13
  257.0 18.83 18
  257.1 24.25 24
  257.2 27.67 27
  257.3 28.07 28
  257.4 25.26 25
  257.5 19.38 19
  257.6 11.42 11
  257.7 3.94 3
  282.6 1.43 1
  282.7 3.12 3
  282.8 5.87 5
  282.9 9.64 9
  283.0 13.72 13
  283.1 16.95 16
  283.2 18.42 18
  283.3 18.14 18
  283.4 16.33 16
  283.5 12.78 12
  283.6 7.64 7
  283.7 2.58 2
  300.4 0.32 0
  300.5 2.25 2
  300.6 6.13 6
  300.7 12.36 12
  300.8 22.98 22
  300.9 40.02 39
  301.0 61.63 61
  301.1 81.7 81
  301.2 94.92 94
  301.3 100.0 99
  301.4 96.16 96
  301.5 80.25 80
  301.6 52.38 52
  301.7 21.87 21
  301.8 1.54 1
  318.6 0.81 0
  318.7 2.08 2
  318.8 4.25 4
  318.9 7.26 7
  319.0 10.48 10
  319.1 13.01 12
  319.2 14.39 14
  319.3 14.71 14
  319.4 13.8 13
  319.5 11.06 11
  319.6 6.76 6
  319.7 2.52 2
//

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