MassBank Record: FFF00150



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:10 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00150
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:10 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 257.200012 MS$FOCUSED_ION: PRECURSOR_M/Z 257.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0a4i-0090000000-df5e78ccdb6a92b2d51e PK$NUM_PEAK: 166 PK$PEAK: m/z int. rel.int. 54.099998 1350.500000 1 54.700001 1350.500000 1 66.900002 1350.500000 1 67.099998 1350.500000 1 67.300003 2701.000000 1 69.099998 5402.000000 1 69.400002 4051.500000 1 78.750000 2701.000000 1 79.000000 4051.500000 1 79.300003 1350.500000 1 80.000000 1350.500000 1 81.147617 56721.000000 1 82.000000 1350.500000 1 82.599998 4051.500000 1 83.085713 18907.000000 1 90.800003 2701.000000 1 91.099998 5402.000000 1 91.400002 2701.000000 1 92.350002 2701.000000 1 93.025001 32412.000000 1 94.099998 8103.000000 1 94.425001 10804.000000 1 95.031868 122895.500000 1 95.800003 2701.000000 1 96.199997 1350.500000 1 96.750000 5402.000000 1 97.149998 5402.000000 1 104.000000 1350.500000 1 104.816668 16206.000000 1 105.300003 6752.500000 1 105.900002 2701.000000 1 106.199997 1350.500000 1 106.939131 62123.000000 1 108.000000 2701.000000 1 108.300003 8103.000000 1 109.009459 99937.000000 1 110.800003 2701.000000 1 111.199997 6752.500000 1 111.599998 1350.500000 1 117.500000 1350.500000 1 117.900002 2701.000000 1 118.500000 2701.000000 1 118.699997 9453.500000 1 118.960001 13505.000000 1 119.199997 8103.000000 1 121.089349 228234.500000 2 121.800003 2701.000000 1 122.174997 5402.000000 1 122.466667 8103.000000 1 122.900002 29711.000000 1 124.000000 1350.500000 1 124.933334 8103.000000 1 125.433334 8103.000000 1 126.300003 2701.000000 1 130.550003 2701.000000 1 131.000000 2701.000000 1 131.199997 4051.500000 1 131.699997 1350.500000 1 132.199997 2701.000000 1 133.048488 44566.500000 1 133.300003 24309.000000 1 133.899994 2701.000000 1 134.199997 6752.500000 1 135.097647 459170.000000 4 135.800003 1350.500000 1 136.699997 1350.500000 1 137.100001 29711.000000 1 141.600006 1350.500000 1 142.800003 1350.500000 1 144.600006 2701.000000 1 144.883329 8103.000000 1 145.150002 21608.000000 1 145.449997 8103.000000 1 147.161760 752228.500000 7 149.134727 420005.500000 4 150.800003 1350.500000 1 151.050003 2701.000000 1 152.399994 1350.500000 1 157.000000 1350.500000 1 157.399994 1350.500000 1 158.881818 14855.500000 1 159.311108 24309.000000 1 159.600006 2701.000000 1 161.127586 1096606.000000 10 163.123608 97236.000000 1 164.550003 2701.000000 1 165.000000 4051.500000 1 165.199997 4051.500000 1 165.449997 2701.000000 1 168.899994 2701.000000 1 170.699997 1350.500000 1 170.899994 1350.500000 1 171.349998 2701.000000 1 171.600006 2701.000000 1 172.100006 1350.500000 1 173.089474 51319.000000 1 173.500000 17556.500000 1 174.230772 17556.500000 1 175.166362 1477447.000000 13 175.899994 4051.500000 1 176.100006 1350.500000 1 177.216670 16206.000000 1 178.699997 2701.000000 1 182.949997 2701.000000 1 183.300003 1350.500000 1 184.899999 4051.500000 1 185.299998 4051.500000 1 186.125004 5402.000000 1 187.130898 240389.000000 2 188.199997 5402.000000 1 189.269229 105339.000000 1 190.100006 1350.500000 1 190.399994 2701.000000 1 194.899994 1350.500000 1 196.000000 1350.500000 1 196.800003 2701.000000 1 197.100006 6752.500000 1 198.399994 2701.000000 1 199.199997 6752.500000 1 199.550003 2701.000000 1 200.000000 10804.000000 1 201.200458 590168.500000 5 202.300003 1350.500000 1 202.500000 1350.500000 1 202.899994 4051.500000 1 203.100006 1350.500000 1 203.500000 5402.000000 1 203.699997 1350.500000 1 211.500000 1350.500000 1 212.899994 1350.500000 1 213.300003 2701.000000 1 213.500000 2701.000000 1 214.300003 2701.000000 1 215.225715 94535.000000 1 221.300003 1350.500000 1 224.000000 1350.500000 1 224.699997 4051.500000 1 225.100000 13505.000000 1 225.600006 1350.500000 1 227.150002 5402.000000 1 227.399994 1350.500000 1 228.000000 6752.500000 1 228.199997 4051.500000 1 228.399994 2701.000000 1 229.153969 85081.500000 1 229.500000 28360.500000 1 238.766668 8103.000000 1 239.000000 13505.000000 1 239.333332 24309.000000 1 240.000000 1350.500000 1 241.000000 1350.500000 1 241.800003 1350.500000 1 242.199997 14855.500000 1 242.429996 13505.000000 1 250.399994 1350.500000 1 251.399999 4051.500000 1 251.899994 1350.500000 1 252.100006 1350.500000 1 252.300003 1350.500000 1 252.899994 1350.500000 1 253.500000 1350.500000 1 254.399994 6752.500000 1 257.319707 109882082.000000 999 258.799988 8103.000000 1 259.600006 2701.000000 1 275.100006 1350.500000 1 //