MassBank Record: FFF00148



 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:30 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00148
RECORD_TITLE: 5-beta-Androstane-3-alpha,17-beta-diol; LC-APPI-QQ; MS2; CE:30 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: splash10-052b-3920000000-27cca2134120d6dd50ad PK$NUM_PEAK: 203 PK$PEAK: m/z int. rel.int. 38.599998 1350.500000 1 39.400002 2701.000000 1 40.900002 13505.000000 1 42.000000 1350.500000 1 42.299999 1350.500000 1 42.900001 13505.000000 1 43.250000 10804.000000 1 43.500000 4051.500000 1 50.900002 1350.500000 1 51.200001 2701.000000 1 51.400002 1350.500000 1 52.799999 4051.500000 1 53.299999 4051.500000 1 55.087267 434861.000000 31 57.117391 62123.000000 4 58.400002 6752.500000 1 59.099998 1350.500000 1 64.049999 2701.000000 1 64.500000 2701.000000 1 64.900002 8103.000000 1 65.216667 16206.000000 1 67.121441 2267489.500000 164 69.093750 1080400.000000 78 69.900002 2701.000000 1 70.300003 1350.500000 1 70.599998 1350.500000 1 70.987500 10804.000000 1 71.300003 6752.500000 1 75.300003 2701.000000 1 75.599998 1350.500000 1 76.000000 4051.500000 1 77.055815 116143.000000 8 79.055784 1576033.500000 114 81.111528 7029352.500000 509 83.114406 2887369.000000 209 84.250000 8103.000000 1 85.000000 8103.000000 1 85.599998 2701.000000 1 87.400002 1350.500000 1 88.450001 2701.000000 1 88.699997 1350.500000 1 89.099998 2701.000000 1 89.500000 10804.000000 1 91.072944 1527415.500000 111 93.099409 4571442.500000 331 95.082714 8906547.500000 644 97.158197 329522.000000 24 98.800003 1350.500000 1 101.000000 1350.500000 1 101.500000 1350.500000 1 101.900002 2701.000000 1 102.099998 4051.500000 1 103.407694 35113.000000 3 105.060312 3988026.500000 289 107.055688 4547133.500000 329 109.100493 7678943.000000 556 110.199997 9453.500000 1 110.562499 10804.000000 1 111.162500 86432.000000 6 112.549999 2701.000000 1 114.450001 5402.000000 1 115.150002 16206.000000 1 117.020253 213379.000000 15 119.080565 3154768.000000 228 121.114347 4443145.000000 321 123.083851 1998740.000000 145 123.800003 4051.500000 1 124.983334 16206.000000 1 125.300003 6752.500000 1 125.699997 1350.500000 1 126.300003 1350.500000 1 127.599998 2701.000000 1 127.900002 6752.500000 1 128.199997 2701.000000 1 128.449997 2701.000000 1 129.143749 21608.000000 2 131.130366 591519.000000 43 133.134383 3303323.000000 239 135.129540 6135321.500000 444 137.167263 226884.000000 16 138.300003 1350.500000 1 138.800003 1350.500000 1 139.100006 1350.500000 1 140.699997 2701.000000 1 141.000000 4051.500000 1 141.300003 5402.000000 1 141.974998 5402.000000 1 142.199997 5402.000000 1 142.916662 24309.000000 2 143.199997 22958.500000 2 145.143056 1254614.500000 91 147.146009 9745208.000000 705 149.164103 5285857.000000 382 150.000000 4051.500000 1 150.300003 2701.000000 1 150.800003 2701.000000 1 151.000000 4051.500000 1 151.250000 16206.000000 1 152.300003 2701.000000 1 152.699997 1350.500000 1 153.100006 2701.000000 1 153.300003 2701.000000 1 154.199997 1350.500000 1 154.899994 5402.000000 1 155.199997 6752.500000 1 155.399994 4051.500000 1 155.600006 1350.500000 1 155.849998 2701.000000 1 156.300003 2701.000000 1 157.248276 39164.500000 3 159.148433 861619.000000 62 161.134689 9896464.000000 716 163.193737 1293779.000000 94 164.199997 1350.500000 1 165.000000 5402.000000 1 165.449997 5402.000000 1 167.050003 2701.000000 1 167.300003 1350.500000 1 168.199997 1350.500000 1 169.125000 10804.000000 1 170.128573 9453.500000 1 170.885716 18907.000000 1 171.330766 17556.500000 1 171.800003 6752.500000 1 173.205148 1049338.500000 76 175.171310 6331144.000000 458 177.250925 145854.000000 11 178.000000 1350.500000 1 179.100006 2701.000000 1 180.800003 1350.500000 1 181.300003 1350.500000 1 182.150002 2701.000000 1 182.449997 2701.000000 1 183.225000 21608.000000 2 183.650002 2701.000000 1 185.300003 28360.500000 2 187.172299 1950122.000000 141 188.127778 48618.000000 4 189.216540 1420726.000000 103 189.899994 2701.000000 1 190.199997 1350.500000 1 190.699997 1350.500000 1 191.100006 5402.000000 1 191.399994 6752.500000 1 193.500000 2701.000000 1 194.349998 2701.000000 1 195.000000 2701.000000 1 195.199997 1350.500000 1 195.399994 1350.500000 1 195.699997 1350.500000 1 196.000000 1350.500000 1 196.399994 1350.500000 1 196.650002 2701.000000 1 196.899994 6752.500000 1 197.170003 27010.000000 2 197.899994 1350.500000 1 198.150002 5402.000000 1 199.108696 62123.000000 4 201.196938 3705772.000000 268 202.114288 37814.000000 3 203.000000 20257.500000 1 208.199997 1350.500000 1 208.500000 1350.500000 1 209.100006 2701.000000 1 209.800003 2701.000000 1 211.050003 2701.000000 1 211.300003 4051.500000 1 213.233336 32412.000000 2 215.250000 623931.000000 45 216.000000 4051.500000 1 216.300003 4051.500000 1 216.575005 5402.000000 1 222.899994 1350.500000 1 223.974998 5402.000000 1 224.349998 2701.000000 1 224.600006 2701.000000 1 225.000000 10804.000000 1 225.300003 6752.500000 1 226.075005 5402.000000 1 227.100000 56721.000000 4 228.200000 182317.500000 13 229.212121 445665.000000 32 230.000000 1350.500000 1 230.600006 1350.500000 1 235.800003 1350.500000 1 238.299998 4051.500000 1 239.199999 109390.500000 8 240.199997 4051.500000 1 240.399994 2701.000000 1 240.899994 5402.000000 1 241.399994 9453.500000 1 242.268751 129648.000000 9 250.399994 1350.500000 1 252.699997 1350.500000 1 253.199997 1350.500000 1 254.399994 1350.500000 1 254.750000 10804.000000 1 255.242860 37814.000000 3 257.337304 13807512.000000 999 258.100006 17556.500000 1 258.700012 2701.000000 1 259.299988 1350.500000 1 283.600006 1350.500000 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)