MassBank Record: FFF00241



 Estrone; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00241
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.05, 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$NAME: Estrone CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H22O2 CH$EXACT_MASS: 270.16198 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: LIPIDBANK SST0015 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 253.399994 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0pba-1930000000-17cb2782daae688ceb98 PK$NUM_PEAK: 192 PK$PEAK: m/z int. rel.int. 38.700001 1350.500000 1 39.299999 1350.500000 1 41.299999 2701.000000 1 42.500000 1350.500000 1 42.800001 4051.500000 1 43.150000 5402.000000 1 43.500000 1350.500000 1 53.099998 1350.500000 1 53.299999 1350.500000 1 53.900002 1350.500000 1 54.099998 1350.500000 1 54.799999 13505.000000 1 55.074999 27010.000000 2 56.799999 1350.500000 1 57.000000 8103.000000 1 57.371429 9453.500000 1 58.799999 1350.500000 1 59.049999 2701.000000 1 59.500000 1350.500000 1 62.900002 1350.500000 1 64.500000 1350.500000 1 65.133331 8103.000000 1 66.000000 6752.500000 1 67.112121 311965.500000 19 69.159999 101287.500000 6 70.099998 1350.500000 1 70.699997 1350.500000 1 70.900002 1350.500000 1 71.199997 1350.500000 1 73.300003 1350.500000 1 77.106558 82380.500000 5 79.017007 397047.000000 25 81.084156 2846854.000000 176 82.149998 8103.000000 1 83.136000 67525.000000 4 84.099998 1350.500000 1 85.000000 1350.500000 1 88.400002 1350.500000 1 88.900002 4051.500000 1 89.149998 2701.000000 1 89.500000 1350.500000 1 91.024359 316017.000000 20 93.086640 1354551.500000 84 94.000000 10804.000000 1 95.052747 737373.000000 46 96.900002 1350.500000 1 97.400002 2701.000000 1 99.300003 1350.500000 1 102.099998 4051.500000 1 103.000000 27010.000000 2 103.649998 2701.000000 1 103.900002 2701.000000 1 105.079275 260646.500000 16 107.051939 2228325.000000 138 109.128807 656343.000000 41 110.199997 2701.000000 1 113.599998 1350.500000 1 113.900002 1350.500000 1 114.199997 1350.500000 1 114.900002 9453.500000 1 115.300003 12154.500000 1 116.099998 5402.000000 1 117.119353 83731.000000 5 118.199997 5402.000000 1 119.195652 62123.000000 4 121.069512 885928.000000 55 122.149998 2701.000000 1 122.549999 2701.000000 1 123.000000 2701.000000 1 123.300003 1350.500000 1 125.099998 2701.000000 1 126.300001 8103.000000 1 126.906251 21608.000000 1 128.029093 74277.500000 5 128.600006 9453.500000 1 129.119514 55370.500000 3 131.174509 275502.000000 17 133.108197 1796165.000000 111 134.000000 2701.000000 1 134.300003 1350.500000 1 134.742857 18907.000000 1 135.000000 13505.000000 1 135.328572 18907.000000 1 136.899994 1350.500000 1 137.300003 1350.500000 1 138.699997 1350.500000 1 138.949997 5402.000000 1 139.199997 2701.000000 1 139.800003 2701.000000 1 140.000000 1350.500000 1 141.062791 116143.000000 7 142.250000 5402.000000 1 142.839998 20257.500000 1 145.059836 1647610.000000 102 147.144445 340326.000000 21 148.600006 1350.500000 1 149.049995 5402.000000 1 149.500000 1350.500000 1 149.699997 1350.500000 1 150.899994 2701.000000 1 151.300003 4051.500000 1 152.199997 9453.500000 1 153.092940 114792.500000 7 154.119356 41865.500000 3 157.112328 16147928.500000 999 159.112460 4183849.000000 259 161.119046 170163.000000 11 161.899994 1350.500000 1 163.199997 1350.500000 1 164.199997 4051.500000 1 165.080090 298460.500000 18 166.177779 48618.000000 3 167.117990 255244.500000 16 169.117321 343027.000000 21 170.196299 72927.000000 5 171.064072 902134.000000 56 172.000000 8103.000000 1 173.137909 413253.000000 26 175.139999 6752.500000 1 175.899994 2701.000000 1 176.822222 12154.500000 1 177.200002 20257.500000 1 179.126161 1104709.000000 68 180.040002 13505.000000 1 181.093588 210678.000000 13 182.187786 707662.000000 44 183.109495 2247232.000000 139 185.118944 869722.000000 54 185.899994 2701.000000 1 186.399994 2701.000000 1 187.100006 10804.000000 1 187.699997 1350.500000 1 188.800003 2701.000000 1 189.800003 1350.500000 1 190.100006 1350.500000 1 190.349998 5402.000000 1 190.924995 21608.000000 1 191.399994 5402.000000 1 191.899994 2701.000000 1 193.110556 243090.000000 15 194.119233 70226.000000 4 195.266664 121545.000000 8 197.172668 8948413.000000 554 198.153957 2815792.500000 174 199.800003 1350.500000 1 202.399994 1350.500000 1 202.899994 1350.500000 1 204.199997 1350.500000 1 204.500000 1350.500000 1 204.699997 1350.500000 1 205.100003 6752.500000 1 205.600006 1350.500000 1 206.199997 10804.000000 1 207.050000 64824.000000 4 207.724998 5402.000000 1 209.185802 437562.000000 27 211.119851 2530837.000000 157 212.170217 494283.000000 31 212.899994 2701.000000 1 213.399994 2701.000000 1 216.199997 1350.500000 1 217.100006 1350.500000 1 217.699997 1350.500000 1 219.000000 4051.500000 1 219.299995 5402.000000 1 219.600006 1350.500000 1 219.874996 5402.000000 1 221.048149 72927.000000 5 222.262501 10804.000000 1 223.241430 94535.000000 6 225.174576 796795.000000 49 226.199997 1350.500000 1 232.699997 1350.500000 1 233.000000 2701.000000 1 233.300003 1350.500000 1 234.100006 1350.500000 1 234.887497 21608.000000 1 235.287500 21608.000000 1 235.899994 1350.500000 1 236.100006 4051.500000 1 236.424995 5402.000000 1 236.862497 10804.000000 1 237.300003 14855.500000 1 238.262810 326821.000000 20 238.899994 2701.000000 1 248.800003 1350.500000 1 249.000000 1350.500000 1 249.250000 2701.000000 1 249.500000 2701.000000 1 249.899994 1350.500000 1 251.166325 132349.000000 8 253.264406 13143066.000000 813 //

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)