MassBank Record: FFF00151



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00151
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821083 min
MS$FOCUSED_ION: BASE_PEAK 257.299988 MS$FOCUSED_ION: ION_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0a4i-0190000000-d03271872123e1387a58 PK$NUM_PEAK: 152 PK$PEAK: m/z int. rel.int. 151.163071 2654811.500000 5 152.170326 615246.000000 1 153.148234 2691076.000000 5 155.117679 3211284.000000 6 156.132906 877851.000000 2 157.159834 5404661.000000 9 158.123756 3216286.000000 6 159.169781 10279110.000000 18 161.196840 40129795.500000 70 163.170582 18797516.000000 33 164.211769 1923269.000000 3 165.172225 2782362.500000 5 167.144757 6093686.500000 11 168.142746 1275510.000000 2 169.122112 4524309.000000 8 170.115261 2253401.000000 4 171.140616 9181171.000000 16 173.159605 10878099.500000 19 175.177283 42309417.000000 74 176.217249 5901109.500000 10 177.197645 5520957.500000 10 178.200565 1329281.500000 2 179.172139 5080781.500000 9 181.128408 6347538.000000 11 183.135274 8763504.000000 15 184.166168 1918267.000000 3 185.147236 7282912.000000 13 186.125384 2118347.000000 4 187.151004 14323227.000000 25 189.184328 12272407.000000 21 191.166082 5345887.500000 9 192.183513 1160464.000000 2 193.170705 7461733.500000 13 194.197191 3027460.500000 5 195.168223 8625949.000000 15 197.137918 22781609.000000 40 198.195420 5678520.500000 10 199.169763 16948026.500000 30 201.207825 30681017.500000 54 203.160847 9620096.500000 17 205.140975 7440475.000000 13 206.133812 1653161.000000 3 207.143058 6845237.000000 12 209.170902 10194076.000000 18 210.175426 3307572.500000 6 211.162015 10923117.500000 19 212.217070 3047468.500000 5 213.167132 16557870.500000 29 215.196794 34407507.500000 60 216.224088 6956531.500000 12 217.216615 15790063.500000 28 218.187773 4459283.000000 8 219.133663 5802320.000000 10 221.162526 6229991.000000 11 223.144315 8623448.000000 15 224.180324 2389705.500000 4 225.187459 7339184.500000 13 227.203554 9358742.000000 16 228.231204 3033713.000000 5 229.209042 11008151.500000 19 231.176168 15867594.500000 28 233.175373 9465034.500000 17 235.142947 8298318.000000 14 237.159339 19937972.000000 35 238.139025 5155811.500000 9 239.186697 11524608.000000 20 241.283860 17525757.500000 31 243.246676 12489994.000000 22 245.191163 21961281.000000 38 247.178623 22569024.000000 39 249.196368 41321522.000000 72 251.204454 44469030.500000 78 253.244747 53774001.000000 94 255.257333 273024166.000000 476 257.295881 572673978.000000 999 258.294896 126135434.000000 220 261.173068 14625848.000000 26 263.158041 14269455.500000 25 265.170760 18047216.000000 31 267.184942 21789962.500000 38 269.208590 34940220.500000 61 271.236541 51202973.000000 89 273.289781 66720427.500000 116 274.290962 21195975.000000 37 275.243962 17396956.000000 30 277.156673 7307922.000000 13 279.183399 9506301.000000 17 281.210499 6169967.000000 11 283.196321 7476739.500000 13 285.228293 12057321.000000 21 287.232402 13067725.000000 23 289.287196 11075678.500000 19 291.222024 4916966.000000 9 293.205698 3994097.000000 7 295.217809 3482642.500000 6 297.244247 4151660.000000 7 299.239444 4584333.000000 8 301.280728 4671868.000000 8 303.309042 3844037.000000 7 305.340993 3422618.500000 6 307.258824 2806122.000000 5 309.236384 2213385.000000 4 311.259429 2280912.000000 4 313.268328 2132102.500000 4 315.278598 3388855.000000 6 317.253175 2323429.000000 4 318.290216 639005.500000 1 319.291095 1769457.500000 3 321.286337 1866996.500000 3 323.241446 1695678.000000 3 325.204273 1814475.500000 3 327.258012 1786964.500000 3 329.252910 1375550.000000 2 331.186192 1122949.000000 2 333.250744 1345538.000000 2 335.255798 1606892.500000 3 337.320681 1983293.000000 3 339.289805 1987044.500000 3 341.288960 2152110.500000 4 342.259411 677771.000000 1 343.277433 1529361.500000 3 345.297162 1761954.500000 3 347.323831 2434723.500000 4 349.284458 1705682.000000 3 350.306727 817827.000000 1 351.302180 1950780.000000 3 353.288726 1796968.500000 3 355.305406 2683573.000000 5 357.302610 2395958.000000 4 359.308723 1978291.000000 3 361.313767 3470137.500000 6 363.343568 3266306.000000 6 365.305758 1346788.500000 2 367.342294 1395558.000000 2 369.420194 3108743.000000 5 371.392358 1898259.000000 3 373.335124 1210484.000000 2 375.319649 1705682.000000 3 377.291875 1754451.500000 3 379.357914 1619397.500000 3 380.326587 630252.000000 1 381.350082 769057.500000 1 383.368751 960384.000000 2 385.387105 872849.000000 2 387.311983 542717.000000 1 389.333670 623999.500000 1 391.397277 1835734.000000 3 393.331936 626500.500000 1 394.330972 141306.500000 1 395.355588 402661.000000 1 397.318101 552721.000000 1 399.357437 3396358.000000 6 //