MassBank Record: FFF00147



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:40 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00147
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:40 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$FOCUSED_ION: BASE_PEAK 95.099998 MS$FOCUSED_ION: PRECURSOR_M/Z 257.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0apm-9800000000-b68858bb4c7a1977c059 PK$NUM_PEAK: 219 PK$PEAK: m/z int. rel.int. 38.750000 5402.000000 1 39.599998 1350.500000 1 39.900002 1350.500000 1 40.995455 59422.000000 5 42.133333 8103.000000 1 43.321052 51319.000000 5 43.799999 1350.500000 1 50.400002 2701.000000 1 50.650000 2701.000000 1 51.050000 5402.000000 1 51.400002 1350.500000 1 51.700001 1350.500000 1 52.000000 1350.500000 1 53.400002 14855.500000 1 55.092027 1964977.500000 180 55.916668 8103.000000 1 56.225000 5402.000000 1 56.500000 6752.500000 1 57.205715 94535.000000 9 58.099998 1350.500000 1 61.700001 1350.500000 1 62.000000 1350.500000 1 63.400002 1350.500000 1 63.900002 2701.000000 1 64.099998 4051.500000 1 64.649998 21608.000000 2 67.107552 6616099.500000 608 69.108558 1704331.000000 157 70.300003 4051.500000 1 70.500000 2701.000000 1 71.127272 29711.000000 3 71.599998 2701.000000 1 72.699997 1350.500000 1 73.099998 1350.500000 1 74.599998 1350.500000 1 74.900002 1350.500000 1 75.599998 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