ACCESSION: MSBNK-RIKEN_NPDepo-CB000363
RECORD_TITLE: allopregnanolone; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0039000000-8c9553ac775fea650454
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
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//