MassBank Record: FFF00167



 Ethinyl estradiol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00167
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+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$NAME: Ethinyl estradiol CH$COMPOUND_CLASS: Non-Natural Product; Steroid hormone CH$FORMULA: C20H24O2 CH$EXACT_MASS: 296.17763 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1 CH$IUPAC: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 CH$LINK: CAS 57-63-6 CH$LINK: LIPIDBANK SST0068 CH$LINK: INCHIKEY BFPYWIDHMRZLRN-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 133.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 279.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a5c-2900000000-aa4818c59d897c888767 PK$NUM_PEAK: 249 PK$PEAK: m/z int. rel.int. 38.966666 16206.000000 1 39.299999 4051.500000 1 40.000000 2701.000000 1 41.143976 224183.000000 17 42.357143 9453.500000 1 43.069444 97236.000000 7 44.000000 1350.500000 1 44.200001 2701.000000 1 45.200001 1350.500000 1 46.950001 2701.000000 1 49.799999 1350.500000 1 50.299999 2701.000000 1 50.799999 5402.000000 1 51.114286 18907.000000 1 51.400002 4051.500000 1 51.900002 2701.000000 1 53.093056 97236.000000 7 53.799999 9453.500000 1 55.085766 1110111.000000 82 56.099998 5402.000000 1 56.450001 2701.000000 1 57.115000 27010.000000 2 57.700001 1350.500000 1 58.500000 1350.500000 1 58.799999 1350.500000 1 59.450001 2701.000000 1 61.700001 1350.500000 1 62.799999 1350.500000 1 63.200001 2701.000000 1 63.700001 1350.500000 1 64.000000 4051.500000 1 65.074313 294409.000000 22 67.119286 1400468.500000 103 67.900002 4051.500000 1 69.169999 135050.000000 10 69.800003 1350.500000 1 70.000000 2701.000000 1 70.699997 2701.000000 1 71.300003 2701.000000 1 71.500000 1350.500000 1 73.199997 1350.500000 1 73.699997 1350.500000 1 74.000000 1350.500000 1 74.199997 1350.500000 1 74.500000 1350.500000 1 74.900002 9453.500000 1 75.250000 8103.000000 1 75.750000 29711.000000 2 77.048256 2555146.000000 188 79.046004 4291889.000000 316 81.117527 1386963.500000 102 82.350002 2701.000000 1 82.900002 8103.000000 1 83.283335 8103.000000 1 84.699997 1350.500000 1 85.099998 4051.500000 1 85.500000 1350.500000 1 86.400002 1350.500000 1 87.300003 1350.500000 1 87.699997 1350.500000 1 87.950001 2701.000000 1 91.069633 9926175.000000 731 93.095842 1201945.000000 89 95.062865 923742.000000 68 95.950001 2701.000000 1 96.199997 1350.500000 1 96.950001 5402.000000 1 97.300003 1350.500000 1 97.500000 2701.000000 1 99.800003 1350.500000 1 103.090754 1665166.500000 123 105.048725 13559020.000000 999 107.038206 2725309.000000 201 107.800003 12154.500000 1 109.062500 43216.000000 3 110.900002 1350.500000 1 112.149998 2701.000000 1 112.400002 2701.000000 1 112.599998 1350.500000 1 112.800003 2701.000000 1 115.065704 3087243.000000 227 116.133292 1103358.500000 81 117.075766 925092.500000 68 119.059202 1320789.000000 97 121.045509 451067.000000 33 122.000000 5402.000000 1 123.062499 21608.000000 2 123.500000 1350.500000 1 124.500000 2701.000000 1 125.099998 5402.000000 1 127.070064 1272171.000000 94 128.077149 1571982.000000 116 129.079180 1647610.000000 121 131.126111 4923923.000000 363 133.093065 9423789.000000 694 134.300003 5402.000000 1 134.984614 17556.500000 1 137.349998 2701.000000 1 138.000000 1350.500000 1 141.110839 4036644.500000 297 142.086022 251193.000000 19 144.054646 6482400.000000 478 145.063756 1020978.000000 75 147.112443 596921.000000 44 147.800003 2701.000000 1 148.199997 2701.000000 1 149.050003 43216.000000 3 150.100006 6752.500000 1 150.300003 6752.500000 1 151.211541 70226.000000 5 152.126726 606374.500000 45 153.103489 696858.000000 51 154.080000 189070.000000 14 155.096032 340326.000000 25 157.144712 3651752.000000 269 159.119015 6221753.500000 458 159.899994 4051.500000 1 161.000001 16206.000000 1 162.000000 2701.000000 1 162.199997 1350.500000 1 163.014816 36463.500000 3 163.462498 21608.000000 2 165.099842 1716485.500000 126 166.111540 245791.000000 18 167.118606 406500.500000 30 169.086667 486180.000000 36 170.103555 303862.500000 22 171.119795 395696.500000 29 172.235000 54020.000000 4 173.088543 129648.000000 10 174.600006 5402.000000 1 174.899994 2701.000000 1 177.156790 328171.500000 24 178.122365 422706.500000 31 179.142388 452417.500000 33 181.102864 1226254.000000 90 182.144325 499685.000000 37 183.135088 461871.000000 34 184.380765 35113.000000 3 185.103398 278203.000000 20 186.100006 2701.000000 1 186.449997 2701.000000 1 187.000000 5402.000000 1 187.199997 1350.500000 1 187.399994 2701.000000 1 187.600006 1350.500000 1 189.130509 159359.000000 12 191.150672 402449.000000 30 194.136648 1208697.500000 89 195.170992 707662.000000 52 196.064152 143153.000000 11 197.123587 143153.000000 11 198.175000 48618.000000 4 199.138096 28360.500000 2 200.000000 1350.500000 1 200.362497 10804.000000 1 200.992654 330872.500000 24 202.106452 125596.500000 9 203.146622 199874.000000 15 204.600006 27010.000000 2 205.198864 237688.000000 18 207.114078 556406.000000 41 208.128443 451067.000000 33 209.134579 867021.000000 64 210.000000 25659.500000 2 210.999999 81030.000000 6 211.899994 2701.000000 1 212.300003 2701.000000 1 212.699997 1350.500000 1 213.271428 9453.500000 1 214.399994 1350.500000 1 215.055556 24309.000000 2 216.189476 25659.500000 2 216.899994 14855.500000 1 217.354543 44566.500000 3 217.899994 14855.500000 1 218.199997 20257.500000 1 219.120001 141802.500000 10 220.164515 167462.000000 12 221.127879 445665.000000 33 222.123532 91834.000000 7 223.100000 326821.000000 24 224.399994 9453.500000 1 225.100006 4051.500000 1 225.399994 2701.000000 1 225.600006 1350.500000 1 226.100006 1350.500000 1 226.899994 1350.500000 1 227.300003 2701.000000 1 227.600006 1350.500000 1 228.000000 4051.500000 1 228.300003 1350.500000 1 228.800003 2701.000000 1 229.240002 6752.500000 1 229.699997 1350.500000 1 230.150002 2701.000000 1 230.399994 1350.500000 1 231.221427 18907.000000 1 231.800003 5402.000000 1 232.200000 13505.000000 1 233.165218 62123.000000 5 234.108335 64824.000000 5 235.137159 247141.500000 18 236.168934 139101.500000 10 237.285999 67525.000000 5 238.239999 13505.000000 1 238.600006 1350.500000 1 241.100006 1350.500000 1 241.300003 1350.500000 1 242.500000 1350.500000 1 243.000000 1350.500000 1 243.250000 2701.000000 1 244.199997 4051.500000 1 244.899994 5402.000000 1 245.100006 2701.000000 1 245.300003 5402.000000 1 245.949997 2701.000000 1 246.199997 2701.000000 1 246.399994 1350.500000 1 247.220003 27010.000000 2 248.287498 21608.000000 2 249.197436 105339.000000 8 250.233332 32412.000000 2 251.251853 36463.500000 3 252.100006 2701.000000 1 252.699997 1350.500000 1 257.600006 1350.500000 1 258.200012 1350.500000 1 259.100006 1350.500000 1 259.600006 1350.500000 1 260.000000 1350.500000 1 260.449997 2701.000000 1 261.000000 2701.000000 1 261.500000 2701.000000 1 261.799988 4051.500000 1 262.200012 1350.500000 1 262.500000 2701.000000 1 263.273340 40515.000000 3 264.200012 21608.000000 2 264.454164 32412.000000 2 274.899994 1350.500000 1 275.299988 1350.500000 1 276.100006 1350.500000 1 277.200012 4051.500000 1 277.600006 1350.500000 1 277.799988 1350.500000 1 278.100006 2701.000000 1 278.600006 8103.000000 1 279.327273 29711.000000 2 //

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)