MassBank Record: FFF00172



 Ethinyl estradiol; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00172
RECORD_TITLE: Ethinyl estradiol; 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$NAME: Ethinyl estradiol CH$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 MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.821050 min
MS$FOCUSED_ION: BASE_PEAK 279.100006 MS$FOCUSED_ION: ION_TYPE [M-H2O+H]+
PK$SPLASH: splash10-004i-0191000000-955a28fce550a346b97a PK$NUM_PEAK: 156 PK$PEAK: m/z int. rel.int. 151.135262 3436374.000000 4 153.118149 4134153.000000 5 154.108182 687775.000000 1 155.115889 3777760.500000 5 157.130687 18427368.000000 24 158.123873 4771908.000000 6 159.138050 37429966.000000 48 160.166488 5821077.500000 7 161.154856 17639553.000000 23 163.120061 10659262.000000 14 164.162364 1375550.000000 2 165.130486 3059973.500000 4 167.123362 3206282.000000 4 169.104099 4881952.000000 6 170.106880 2581032.000000 3 171.118305 11579630.000000 15 173.124557 13657961.000000 17 174.109332 3216286.000000 4 175.121141 7257902.000000 9 176.176984 1401810.500000 2 177.147829 5817326.000000 7 178.147030 1263005.000000 2 179.155318 6336283.500000 8 181.123870 15051018.000000 19 182.166895 2561024.000000 3 183.122842 17780859.500000 23 184.154589 3461384.000000 4 185.135956 14642104.500000 19 186.103577 3321328.000000 4 187.105472 9781411.000000 13 188.105511 2178371.000000 3 189.128936 6966535.500000 9 191.132719 5022008.000000 6 193.159356 7150359.000000 9 195.146679 12802619.000000 16 197.130165 34299964.500000 44 199.136532 17604539.000000 23 200.136974 2966186.000000 4 201.124304 8757251.500000 11 203.111261 5474689.000000 7 205.097348 7165365.000000 9 206.078948 1235494.000000 2 207.121515 5614745.000000 7 209.152699 23391853.000000 30 211.140883 23209280.000000 30 213.145142 19075127.000000 24 214.183203 3811524.000000 5 215.135471 8207031.500000 11 216.180636 1730692.000000 2 217.123987 3920317.500000 5 219.100845 6807722.000000 9 221.125248 10376649.000000 13 223.136009 24704878.000000 32 224.165044 6167466.000000 8 225.148337 10868095.500000 14 227.153481 8801019.000000 11 228.191208 2360944.000000 3 229.132105 5702280.000000 7 230.169664 2893657.000000 4 231.134007 10708031.500000 14 233.112176 19800417.000000 25 235.102280 16565373.500000 21 237.145080 29276706.000000 38 238.130651 7739344.500000 10 239.145380 19327728.000000 25 241.186323 6985293.000000 9 242.199729 1843237.000000 2 243.173090 5055771.500000 6 245.140265 15106040.000000 19 247.128634 42316920.000000 54 249.122037 41050163.500000 53 251.134783 35641751.000000 46 253.168398 34086129.000000 44 255.111116 12598787.500000 16 257.139768 9728890.000000 12 259.137323 26495594.000000 34 261.113714 30018252.500000 38 263.105057 35845582.500000 46 265.116397 17967184.000000 23 267.136150 32593032.000000 42 269.161664 26551866.500000 34 271.185546 72986683.000000 94 273.176573 22770354.500000 29 275.163346 31843982.500000 41 277.165840 48042959.500000 62 279.204082 779746774.000000 999 283.148072 16409061.000000 21 285.153967 16549117.000000 21 287.163913 30009499.000000 38 289.191965 20605739.000000 26 291.187433 16617894.500000 21 293.200888 23661961.000000 30 295.213496 57781853.500000 74 296.255412 24898705.500000 32 297.238206 24724886.000000 32 299.161950 11437073.000000 15 301.198865 19397756.000000 25 303.203528 8932321.500000 11 305.243594 9271207.000000 12 307.214098 11318275.500000 15 309.214596 10246597.000000 13 311.269805 36469582.000000 47 312.281025 10636753.000000 14 313.210377 7760603.000000 10 314.188647 4317976.500000 6 315.200192 9114894.500000 12 317.185910 8484642.500000 11 319.195055 5766055.500000 7 321.217200 6019907.000000 8 323.189666 6606391.500000 8 325.187899 9011103.000000 12 327.191884 6532612.000000 8 328.226111 1915766.000000 2 329.159174 4361744.000000 6 331.140526 4646858.000000 6 333.179829 4674369.000000 6 335.186387 5474689.000000 7 337.213398 6048668.500000 8 338.238158 4424269.000000 6 339.182302 6670167.000000 9 341.199950 4993246.500000 6 343.195916 3551420.000000 5 345.192555 3460133.500000 4 347.168515 4464285.000000 6 349.214775 5112044.000000 7 350.226771 6390055.000000 8 351.222733 6865245.000000 9 353.232723 5594737.000000 7 355.211251 5157062.000000 7 357.224540 3393857.000000 4 359.214967 3776510.000000 5 361.202888 4589335.000000 6 363.227371 4166666.000000 5 364.220615 2402210.500000 3 365.215248 4346738.000000 6 367.233153 4141656.000000 5 369.327499 7758102.000000 10 371.368032 14598337.000000 19 373.251696 3613945.000000 5 374.262525 2576030.000000 3 375.235211 3864045.000000 5 376.275152 3291316.000000 4 377.234087 4204181.000000 5 378.272311 3929071.000000 5 379.244706 3188775.000000 4 381.258735 2963685.000000 4 383.304021 3421368.000000 4 385.336668 6650159.000000 9 387.366019 7970687.000000 10 388.348838 4091636.000000 5 389.292865 2593537.000000 3 391.341060 4014105.000000 5 393.265425 1880752.000000 2 395.247999 1938275.000000 2 397.272140 1858243.000000 2 399.317403 5489695.000000 7 //

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