MassBank Record: FFF00145



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:60 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00145
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:60 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$FOCUSED_ION: BASE_PEAK 90.900002 MS$FOCUSED_ION: PRECURSOR_M/Z 257.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-05po-9200000000-5049c36bf4f16a520dcd PK$NUM_PEAK: 230 PK$PEAK: m/z int. rel.int. 38.200001 1350.500000 1 38.500000 4051.500000 1 38.799999 10804.000000 1 39.099999 21608.000000 2 41.109832 1043936.500000 87 43.151553 434861.000000 36 43.900002 1350.500000 1 44.200001 1350.500000 1 48.700001 2701.000000 1 50.450001 5402.000000 1 51.071428 18907.000000 2 51.700001 6752.500000 1 53.108333 437562.000000 36 55.084864 6352752.000000 527 56.200001 10804.000000 1 57.156000 33762.500000 3 58.099998 1350.500000 1 58.500000 1350.500000 1 61.299999 1350.500000 1 62.299999 1350.500000 1 63.050001 10804.000000 1 63.500000 2701.000000 1 65.137027 962906.500000 80 67.130617 12050511.500000 999 69.122696 1392365.500000 115 70.049999 5402.000000 1 71.066666 8103.000000 1 71.400002 1350.500000 1 72.400002 1350.500000 1 73.950001 5402.000000 1 74.599998 8103.000000 1 75.300003 9453.500000 1 77.068314 5221033.000000 433 79.063152 11156480.500000 925 81.123703 8591881.000000 712 83.110869 496984.000000 41 84.350002 2701.000000 1 85.000000 1350.500000 1 86.800003 1350.500000 1 87.300003 2701.000000 1 87.699997 1350.500000 1 91.077602 11431982.500000 948 93.118863 5627533.500000 467 95.085087 4147385.500000 344 96.400002 4051.500000 1 96.800003 5402.000000 1 97.300003 2701.000000 1 99.950001 2701.000000 1 100.750000 2701.000000 1 101.000000 1350.500000 1 103.118654 883227.000000 73 105.065067 7623572.500000 632 107.066573 1442334.000000 120 108.054999 27010.000000 2 109.152059 459170.000000 38 110.099998 1350.500000 1 110.300003 2701.000000 1 110.900002 1350.500000 1 112.599998 1350.500000 1 112.900002 10804.000000 1 113.300003 5402.000000 1 115.028677 551004.000000 46 117.093388 1307284.000000 108 119.075392 2239129.000000 186 120.400002 17556.500000 1 121.112791 232286.000000 19 122.049999 2701.000000 1 122.500000 1350.500000 1 122.900002 8103.000000 1 123.549999 2701.000000 1 124.300003 2701.000000 1 124.850002 2701.000000 1 125.400002 2701.000000 1 125.900002 2701.000000 1 126.199997 4051.500000 1 126.466667 8103.000000 1 128.153573 226884.000000 19 129.099999 556406.000000 46 131.168061 807599.000000 67 132.177777 72927.000000 6 133.169608 551004.000000 46 134.189998 13505.000000 1 134.462498 10804.000000 1 135.129167 97236.000000 8 138.600006 1350.500000 1 139.100006 1350.500000 1 139.500000 1350.500000 1 139.800003 2701.000000 1 140.050003 2701.000000 1 141.016000 67525.000000 6 142.104546 59422.000000 5 143.087050 187719.500000 16 144.097332 101287.500000 8 145.111411 449716.500000 37 147.131067 139101.500000 12 147.899994 2701.000000 1 148.450005 5402.000000 1 149.135712 18907.000000 2 149.699997 1350.500000 1 150.100006 1350.500000 1 150.399994 1350.500000 1 150.799998 4051.500000 1 151.199997 5402.000000 1 152.116671 8103.000000 1 153.000000 8103.000000 1 153.300003 5402.000000 1 153.600006 4051.500000 1 153.800003 5402.000000 1 154.125000 10804.000000 1 155.100001 29711.000000 2 156.109092 29711.000000 2 157.183673 66174.500000 5 158.215380 35113.000000 3 159.084000 101287.500000 8 160.100006 6752.500000 1 160.300003 4051.500000 1 160.699997 9453.500000 1 160.940905 29711.000000 2 161.281819 29711.000000 2 163.300003 1350.500000 1 163.600006 1350.500000 1 164.300003 1350.500000 1 164.600006 1350.500000 1 164.899994 5402.000000 1 165.271428 9453.500000 1 166.250000 2701.000000 1 166.600006 1350.500000 1 166.899994 1350.500000 1 167.250000 5402.000000 1 168.100006 1350.500000 1 168.500000 1350.500000 1 168.975002 10804.000000 1 169.374996 5402.000000 1 169.666672 8103.000000 1 170.333333 8103.000000 1 171.109093 29711.000000 2 171.800003 6752.500000 1 172.800003 8103.000000 1 173.200000 51319.000000 4 173.899994 1350.500000 1 174.300003 1350.500000 1 174.600006 2701.000000 1 175.025000 10804.000000 1 175.699997 1350.500000 1 176.000000 1350.500000 1 176.399994 1350.500000 1 177.799998 4051.500000 1 178.250000 5402.000000 1 178.600006 1350.500000 1 179.199997 2701.000000 1 179.399994 1350.500000 1 179.899994 1350.500000 1 180.699997 1350.500000 1 180.899994 1350.500000 1 181.399994 1350.500000 1 182.199997 1350.500000 1 182.399994 4051.500000 1 182.899994 2701.000000 1 183.349998 2701.000000 1 183.600006 1350.500000 1 184.000000 2701.000000 1 184.199997 5402.000000 1 185.033334 16206.000000 1 186.374996 5402.000000 1 186.600006 1350.500000 1 187.300003 8103.000000 1 187.500000 5402.000000 1 187.699997 1350.500000 1 187.899994 2701.000000 1 188.100006 2701.000000 1 188.399994 1350.500000 1 188.699997 2701.000000 1 189.150002 2701.000000 1 189.399994 5402.000000 1 189.699997 1350.500000 1 190.000000 1350.500000 1 195.500000 1350.500000 1 196.100006 1350.500000 1 196.949997 2701.000000 1 197.699997 1350.500000 1 198.000000 1350.500000 1 198.199997 1350.500000 1 198.449997 5402.000000 1 198.800003 2701.000000 1 199.000000 1350.500000 1 199.300003 1350.500000 1 200.139288 37814.000000 3 201.229999 13505.000000 1 201.975999 33762.500000 3 202.699997 1350.500000 1 203.100006 2701.000000 1 209.300003 1350.500000 1 210.800003 1350.500000 1 212.500000 2701.000000 1 213.100006 16206.000000 1 214.100006 1350.500000 1 214.300003 2701.000000 1 214.950001 5402.000000 1 215.300003 2701.000000 1 215.500000 2701.000000 1 215.800003 9453.500000 1 224.100006 2701.000000 1 224.800003 4051.500000 1 225.000000 2701.000000 1 226.137931 156658.000000 13 227.213113 82380.500000 7 228.105798 93184.500000 8 229.250000 5402.000000 1 231.300003 1350.500000 1 231.500000 1350.500000 1 236.949997 5402.000000 1 237.199997 1350.500000 1 238.100006 2701.000000 1 239.266663 16206.000000 1 240.000000 1350.500000 1 240.300003 4051.500000 1 240.699997 4051.500000 1 241.100006 2701.000000 1 241.300003 2701.000000 1 241.699997 1350.500000 1 242.199997 5402.000000 1 242.399994 2701.000000 1 242.699997 1350.500000 1 254.699997 2701.000000 1 255.200003 9453.500000 1 255.550003 2701.000000 1 256.299988 1350.500000 1 281.600006 6752.500000 1 285.700012 1350.500000 1 291.600006 1350.500000 1 //