MassBank Record: FFF00240



 Estrone; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00240
RECORD_TITLE: Estrone; LC-APPI-QQ; MS2; CE:40 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 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 157.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a5a-1900000000-76b9fa40cc725d4675ec PK$NUM_PEAK: 229 PK$PEAK: m/z int. rel.int. 31.299999 1350.500000 1 38.400002 1350.500000 1 38.900002 2701.000000 1 39.200001 4051.500000 1 39.900002 1350.500000 1 40.099998 1350.500000 1 41.099998 12154.500000 1 42.200001 2701.000000 1 43.030435 62123.000000 5 44.299999 1350.500000 1 44.700001 2701.000000 1 45.150000 2701.000000 1 51.099998 2701.000000 1 52.000000 1350.500000 1 52.500000 2701.000000 1 52.928572 9453.500000 1 53.433333 8103.000000 1 53.750000 5402.000000 1 54.099998 1350.500000 1 55.058421 256595.000000 19 55.700001 5402.000000 1 56.299999 1350.500000 1 57.100000 14855.500000 1 59.200001 5402.000000 1 59.400002 4051.500000 1 62.350000 2701.000000 1 62.700001 1350.500000 1 62.900002 1350.500000 1 63.700001 1350.500000 1 63.900002 1350.500000 1 65.118182 29711.000000 2 67.107649 953453.000000 72 68.049999 5402.000000 1 69.140741 145854.000000 11 69.900002 2701.000000 1 70.850002 2701.000000 1 71.400002 2701.000000 1 72.699997 4051.500000 1 74.599998 1350.500000 1 75.400002 2701.000000 1 75.699997 1350.500000 1 77.100000 278203.000000 21 79.039764 1484199.500000 112 81.092750 3054831.000000 231 82.400002 1350.500000 1 83.257144 28360.500000 2 85.000000 1350.500000 1 85.400002 1350.500000 1 88.000000 1350.500000 1 88.500000 2701.000000 1 89.000000 9453.500000 1 89.428573 9453.500000 1 91.042960 1131719.000000 86 93.098050 1523364.000000 115 95.054167 842712.000000 64 95.900002 2701.000000 1 96.099998 1350.500000 1 97.049999 2701.000000 1 99.000000 1350.500000 1 99.699997 1350.500000 1 101.199997 1350.500000 1 101.649998 2701.000000 1 101.900002 2701.000000 1 102.400002 4051.500000 1 103.082979 126947.000000 10 105.044993 930494.500000 70 106.099998 22958.500000 2 107.042422 1639507.000000 124 108.000000 6752.500000 1 109.095726 316017.000000 24 110.500000 1350.500000 1 110.900002 1350.500000 1 112.900002 2701.000000 1 113.199997 2701.000000 1 113.599998 1350.500000 1 114.166664 8103.000000 1 115.050000 189070.000000 14 116.348277 39164.500000 3 117.114000 270100.000000 20 117.800003 5402.000000 1 119.130302 89133.000000 7 120.012500 21608.000000 2 121.046397 599622.000000 45 121.900002 1350.500000 1 122.599998 1350.500000 1 123.000000 2701.000000 1 123.699997 1350.500000 1 125.350002 2701.000000 1 125.800003 8103.000000 1 127.059701 361934.000000 27 128.056600 532097.000000 40 129.096383 522643.500000 40 131.120796 915639.000000 69 133.105746 2374179.000000 180 134.100006 1350.500000 1 134.300003 2701.000000 1 134.816668 8103.000000 1 135.137503 10804.000000 1 136.899994 2701.000000 1 137.399994 1350.500000 1 138.500000 4051.500000 1 138.699997 10804.000000 1 139.171430 18907.000000 1 139.799997 13505.000000 1 141.131159 745476.000000 56 142.366663 28360.500000 2 145.082241 1916359.500000 145 146.012499 43216.000000 3 147.166667 129648.000000 10 148.500000 1350.500000 1 148.699997 1350.500000 1 149.399994 2701.000000 1 150.199997 2701.000000 1 150.699997 6752.500000 1 151.100006 13505.000000 1 152.198000 135050.000000 10 153.067952 455118.500000 34 155.146783 545602.000000 41 157.120366 13195735.500000 999 159.123944 2876565.000000 218 159.899994 6752.500000 1 161.066668 48618.000000 4 162.199997 1350.500000 1 162.399994 1350.500000 1 162.600006 1350.500000 1 162.899994 4051.500000 1 163.275002 5402.000000 1 163.600006 8103.000000 1 165.136862 1084451.500000 82 167.127777 875124.000000 66 168.186959 62123.000000 5 169.092028 779238.500000 59 170.111981 293058.500000 22 171.088014 788692.000000 60 172.080005 13505.000000 1 173.156279 290357.500000 22 173.899994 1350.500000 1 174.750000 2701.000000 1 175.000000 2701.000000 1 175.300003 1350.500000 1 175.500000 1350.500000 1 176.110002 13505.000000 1 176.600006 5402.000000 1 177.033335 40515.000000 3 178.179479 467273.000000 35 179.152461 2332313.500000 177 181.123989 1002071.000000 76 182.160940 1839381.000000 139 183.135176 2418745.500000 183 184.123650 199874.000000 15 185.139265 478077.000000 36 186.100006 2701.000000 1 186.300003 1350.500000 1 186.500000 1350.500000 1 187.199997 6752.500000 1 187.399994 2701.000000 1 188.399994 1350.500000 1 188.699997 1350.500000 1 188.899994 1350.500000 1 189.100006 5402.000000 1 189.500000 5402.000000 1 189.750000 8103.000000 1 190.324997 10804.000000 1 191.205000 54020.000000 4 192.161537 17556.500000 1 193.199062 287656.500000 22 194.136634 272801.000000 21 195.150566 478077.000000 36 197.160674 5686955.500000 431 198.171237 3033223.000000 230 201.500000 1350.500000 1 201.699997 1350.500000 1 202.050003 2701.000000 1 202.300003 2701.000000 1 202.600006 2701.000000 1 202.800003 1350.500000 1 203.000000 1350.500000 1 203.199997 2701.000000 1 203.399994 2701.000000 1 203.699997 2701.000000 1 203.899994 1350.500000 1 204.199997 1350.500000 1 204.600006 4051.500000 1 205.199997 12154.500000 1 205.600006 1350.500000 1 205.825001 5402.000000 1 206.250000 2701.000000 1 206.600006 6752.500000 1 207.170834 64824.000000 5 208.085720 18907.000000 1 209.154326 780589.000000 59 211.133885 1793464.000000 136 212.218909 371387.500000 28 213.199997 1350.500000 1 214.300003 1350.500000 1 215.199997 1350.500000 1 216.600006 1350.500000 1 216.800003 1350.500000 1 217.100006 1350.500000 1 217.300003 1350.500000 1 218.500000 1350.500000 1 218.949997 5402.000000 1 219.600006 2701.000000 1 220.199997 4051.500000 1 221.156252 43216.000000 3 221.899994 4051.500000 1 223.188393 151256.000000 11 224.125532 126947.000000 10 225.159574 380841.000000 29 226.300003 1350.500000 1 226.500000 1350.500000 1 227.500000 1350.500000 1 231.100006 1350.500000 1 232.849998 2701.000000 1 233.100006 6752.500000 1 233.600006 1350.500000 1 233.899994 1350.500000 1 234.399994 2701.000000 1 235.000000 8103.000000 1 235.199997 4051.500000 1 235.800003 2701.000000 1 237.218518 72927.000000 6 238.282856 189070.000000 14 249.199997 1350.500000 1 250.932000 33762.500000 3 251.333333 16206.000000 1 252.000000 9453.500000 1 253.276693 1216800.500000 92 254.199997 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)