ACCESSION: MSBNK-RIKEN_NPDepo-CB000368
RECORD_TITLE: Poststerone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pregnanes

CH$NAME: Poststerone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.4703
CH$SMILES: CC(=O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1
CH$LINK: CAS 10162-99-9
CH$LINK: CHEMSPIDER 390412 4478702
CH$LINK: INCHIKEY VNLQNGYIXVTQRR-BLMSIPRSSA-N

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$SPLASH: splash10-03di-0009100100-b2745d2e82f9415523f8
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
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  173.0000 122933.0313 33
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//