MassBank Record: FFF00149



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00149
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+H]+
DATE: 2016.01.19 (2011.04.04, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: 5-beta-Androstane-3-alpha,17-beta-diol CH$NAME: Etiocholane-3-alpha,17-beta-diol CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C19H32O2 CH$EXACT_MASS: 292.24023 CH$SMILES: OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1 CH$IUPAC: InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1 CH$LINK: CAS 1851-23-6 CH$LINK: INCHIKEY CBMYJHIOYJEBSB-GCFMDFLISA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 257.299988 MS$FOCUSED_ION: PRECURSOR_M/Z 257.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0a4i-0590000000-19914236abc999802ed6 PK$NUM_PEAK: 196 PK$PEAK: m/z int. rel.int. 41.199999 4051.500000 1 42.400002 1350.500000 1 42.599998 1350.500000 1 43.199999 4051.500000 1 51.400002 1350.500000 1 52.750000 2701.000000 1 53.799999 1350.500000 1 54.299999 2701.000000 1 55.135714 37814.000000 1 55.500000 4051.500000 1 56.599998 2701.000000 1 56.933333 8103.000000 1 57.500000 1350.500000 1 63.599998 1350.500000 1 65.149998 5402.000000 1 66.099998 6752.500000 1 66.986668 162060.000000 2 69.066872 220131.500000 3 70.250000 2701.000000 1 70.699997 1350.500000 1 70.900002 1350.500000 1 71.199999 4051.500000 1 76.599998 2701.000000 1 76.900002 12154.500000 1 77.224998 5402.000000 1 77.500000 1350.500000 1 77.699997 1350.500000 1 78.099998 2701.000000 1 79.070909 148555.000000 2 79.930770 17556.500000 1 81.107382 1573332.500000 21 81.838891 24309.000000 1 83.111455 1002071.000000 13 84.000000 1350.500000 1 84.350002 2701.000000 1 84.699997 1350.500000 1 84.900002 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