MassBank Record: EQ306501



 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306501
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3065

CH$NAME: 17a-Ethynylestradiol CH$NAME: Ethinyl Estradiol CH$NAME: 17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H24O2 CH$EXACT_MASS: 296.17763 CH$SMILES: Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C CH$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: PUBCHEM CID:3285 CH$LINK: INCHIKEY BFPYWIDHMRZLRN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5770
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.1744 MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-0690000000-13ddcde1e22b6656f668 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.55 69.0698 C5H9+ 1 69.0699 -0.68 79.0542 C6H7+ 1 79.0542 -0.21 81.0699 C6H9+ 1 81.0699 0.04 83.049 C5H7O+ 1 83.0491 -1.46 83.0855 C6H11+ 1 83.0855 -0.2 85.0648 C5H9O+ 1 85.0648 -0.13 91.0539 C7H7+ 1 91.0542 -3.48 93.0699 C7H9+ 1 93.0699 -0.29 95.049 C6H7O+ 1 95.0491 -1.59 95.0855 C7H11+ 1 95.0855 -0.39 97.0648 C6H9O+ 1 97.0648 -0.01 97.1011 C7H13+ 1 97.1012 -0.38 105.0699 C8H9+ 1 105.0699 0.6 107.0491 C7H7O+ 1 107.0491 -0.2 107.0855 C8H11+ 1 107.0855 0.22 109.0648 C7H9O+ 1 109.0648 -0.38 109.1011 C8H13+ 1 109.1012 -0.34 111.0805 C7H11O+ 1 111.0804 0.17 117.0698 C9H9+ 1 117.0699 -0.31 119.0491 C8H7O+ 1 119.0491 -0.68 119.0855 C9H11+ 1 119.0855 -0.14 121.0647 C8H9O+ 1 121.0648 -0.59 121.1012 C9H13+ 1 121.1012 0.11 123.044 C7H7O2+ 1 123.0441 -0.45 123.0805 C8H11O+ 1 123.0804 0.23 123.1164 C9H15+ 1 123.1168 -3.55 124.0883 C8H12O+ 1 124.0883 0.11 125.0916 C3H13N2O3+ 1 125.0921 -3.99 127.0753 C7H11O2+ 1 127.0754 -0.76 131.0492 C9H7O+ 1 131.0491 0.68 131.0856 C10H11+ 1 131.0855 0.79 133.0648 C9H9O+ 1 133.0648 -0.01 133.1012 C10H13+ 1 133.1012 0.32 135.0802 C9H11O+ 1 135.0804 -1.56 135.1168 C10H15+ 1 135.1168 -0.2 136.0883 C9H12O+ 1 136.0883 0.32 137.0963 C9H13O+ 1 137.0961 1.23 143.0855 C11H11+ 1 143.0855 -0.33 145.0648 C10H9O+ 1 145.0648 0.06 145.1012 C11H13+ 1 145.1012 0.23 147.0805 C10H11O+ 1 147.0804 0.13 147.1169 C11H15+ 1 147.1168 0.7 149.0598 C9H9O2+ 1 149.0597 0.3 149.0962 C10H13O+ 1 149.0961 0.53 149.1326 C11H17+ 1 149.1325 0.89 151.1118 C10H15O+ 1 151.1117 0.25 157.0649 C11H9O+ 1 157.0648 0.69 157.1012 C12H13+ 1 157.1012 0.02 159.0805 C11H11O+ 1 159.0804 0.37 159.1169 C12H15+ 1 159.1168 0.21 161.0963 C11H13O+ 1 161.0961 1.05 161.1324 C12H17+ 1 161.1325 -0.66 163.0756 C10H11O2+ 1 163.0754 1.74 163.1115 C11H15O+ 1 163.1117 -1.73 169.065 C12H9O+ 1 169.0648 1.23 169.1004 C13H13+ 1 169.1012 -4.83 171.0804 C12H11O+ 1 171.0804 -0.01 171.1168 C13H15+ 1 171.1168 -0.27 172.1245 C13H16+ 1 172.1247 -0.77 173.0962 C12H13O+ 1 173.0961 0.86 173.1325 C13H17+ 1 173.1325 0.02 175.1118 C12H15O+ 1 175.1117 0.22 175.1482 C13H19+ 1 175.1481 0.65 177.1276 C12H17O+ 1 177.1274 1.01 183.0805 C13H11O+ 1 183.0804 0.37 185.0962 C13H13O+ 1 185.0961 0.59 185.1327 C14H17+ 1 185.1325 1.2 187.1119 C13H15O+ 1 187.1117 0.85 189.1275 C13H17O+ 1 189.1274 0.31 191.1434 C13H19O+ 1 191.143 1.72 195.0804 C14H11O+ 1 195.0804 -0.21 197.0962 C14H13O+ 1 197.0961 0.65 198.1041 C14H14O+ 1 198.1039 0.98 199.1116 C14H15O+ 1 199.1117 -0.51 201.0907 C13H13O2+ 1 201.091 -1.52 201.1272 C14H17O+ 1 201.1274 -1 203.1067 C13H15O2+ 1 203.1067 0.02 203.1431 C14H19O+ 1 203.143 0.09 209.0962 C15H13O+ 1 209.0961 0.52 211.1119 C15H15O+ 1 211.1117 0.61 213.1275 C15H17O+ 1 213.1274 0.56 214.1307 C10H18N2O3+ 1 214.1312 -2.17 215.1068 C14H15O2+ 1 215.1067 0.48 223.1117 C16H15O+ 1 223.1117 -0.01 225.1276 C16H17O+ 1 225.1274 0.79 227.1435 C16H19O+ 1 227.143 2.06 229.1582 C16H21O+ 1 229.1587 -2.36 236.1185 C17H16O+ 1 236.1196 -4.47 237.1274 C17H17O+ 1 237.1274 -0.01 239.1433 C17H19O+ 1 239.143 1 240.1463 C12H20N2O3+ 1 240.1468 -2.35 251.1431 C18H19O+ 1 251.143 0.31 251.1794 C19H23+ 1 251.1794 0.01 253.1595 C18H21O+ 1 253.1587 3.27 261.1486 C16H21O3+ 1 261.1485 0.26 261.1637 C20H21+ 1 261.1638 -0.14 279.1744 C20H23O+ 1 279.1743 0.21 297.1848 C20H25O2+ 1 297.1849 -0.19 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 67.0542 1494.5 1 69.0698 1310.9 1 79.0542 3747.4 4 81.0699 9546.9 12 83.049 874.7 1 83.0855 1666.4 2 85.0648 5745.5 7 91.0539 4808.4 6 93.0699 9661.4 12 95.049 975.2 1 95.0855 13686.9 17 97.0648 2994 3 97.1011 1336.7 1 105.0699 9363.1 12 107.0491 131892.8 173 107.0855 10011.5 13 109.0648 4530.5 5 109.1011 13484.7 17 111.0805 7344.2 9 117.0698 4436.9 5 119.0491 956.9 1 119.0855 9550.7 12 121.0647 24324.9 31 121.1012 8587.5 11 123.044 2853.2 3 123.0805 5975.2 7 123.1164 1438.7 1 124.0883 2878.5 3 125.0916 776.9 1 127.0753 4063.8 5 131.0492 1496 1 131.0856 9079.4 11 133.0648 53680.6 70 133.1012 30835.9 40 135.0802 4718 6 135.1168 15315.2 20 136.0883 1090.8 1 137.0963 10289.8 13 143.0855 2703.5 3 145.0648 12393.3 16 145.1012 9315.5 12 147.0805 28237.3 37 147.1169 9926.9 13 149.0598 9710.6 12 149.0962 3937 5 149.1326 12463.3 16 151.1118 4252.6 5 157.0649 26969.1 35 157.1012 2730.4 3 159.0805 42760 56 159.1169 101670.6 133 161.0963 7958.5 10 161.1324 1608.4 2 163.0756 1335.9 1 163.1115 3120.8 4 169.065 1239.5 1 169.1004 991.8 1 171.0804 12929.6 16 171.1168 12154.8 15 172.1245 1621 2 173.0962 9186.1 12 173.1325 17252.2 22 175.1118 3788.3 4 175.1482 1252 1 177.1276 10901.8 14 183.0805 19808.3 25 185.0962 23436.3 30 185.1327 13942.2 18 187.1119 11138.1 14 189.1275 4701.2 6 191.1434 6789 8 195.0804 4868.9 6 197.0962 25623.1 33 198.1041 1092.6 1 199.1116 12863.1 16 201.0907 1510.8 1 201.1272 3820.1 5 203.1067 1415.9 1 203.1431 3902.8 5 209.0962 17945 23 211.1119 12678.3 16 213.1275 13587 17 214.1307 22554.1 29 215.1068 15782.7 20 223.1117 28204.6 36 225.1276 9107.5 11 227.1435 4790 6 229.1582 7734.2 10 236.1185 875.8 1 237.1274 17888.9 23 239.1433 15377 20 240.1463 3320.3 4 251.1431 21744.3 28 251.1794 3456 4 253.1595 5244.5 6 261.1486 1207 1 261.1637 1153.4 1 279.1744 160062.4 209 297.1848 761599.6 999 //