MassBank Record: EQ306503



 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ306503
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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: splash10-0a4i-1900000000-7212fb5aa41276b65406 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 2.34 55.0543 C4H7+ 1 55.0542 0.97 57.07 C4H9+ 1 57.0699 1.63 59.0493 C3H7O+ 1 59.0491 3.37 65.0385 C5H5+ 1 65.0386 -0.56 67.0542 C5H7+ 1 67.0542 0.35 69.0334 C4H5O+ 1 69.0335 -1.18 69.0699 C5H9+ 1 69.0699 0.05 71.0491 C4H7O+ 1 71.0491 -0.16 77.0384 C6H5+ 1 77.0386 -2.29 79.0542 C6H7+ 1 79.0542 0.3 81.0335 C5H5O+ 1 81.0335 -0.01 81.0699 C6H9+ 1 81.0699 -0.08 83.0491 C5H7O+ 1 83.0491 0.11 83.0855 C6H11+ 1 83.0855 0.16 85.0648 C5H9O+ 1 85.0648 -0.25 91.0542 C7H7+ 1 91.0542 0.15 93.0699 C7H9+ 1 93.0699 -0.07 95.0491 C6H7O+ 1 95.0491 -0.22 95.0855 C7H11+ 1 95.0855 -0.07 97.0649 C6H9O+ 1 97.0648 0.71 97.1012 C7H13+ 1 97.1012 -0.07 99.0806 C6H11O+ 1 99.0804 1.5 103.0542 C8H7+ 1 103.0542 0.23 105.0699 C8H9+ 1 105.0699 0.41 107.0492 C7H7O+ 1 107.0491 0.27 107.0855 C8H11+ 1 107.0855 0.03 109.0649 C7H9O+ 1 109.0648 0.54 109.1012 C8H13+ 1 109.1012 0.21 111.0806 C7H11O+ 1 111.0804 1.07 115.0541 C9H7+ 1 115.0542 -1.54 116.0619 C9H8+ 1 116.0621 -1.22 117.0699 C9H9+ 1 117.0699 0.11 119.0493 C8H7O+ 1 119.0491 1.17 119.0855 C9H11+ 1 119.0855 0.03 121.0648 C8H9O+ 1 121.0648 -0.09 121.1012 C9H13+ 1 121.1012 0.52 123.0439 C7H7O2+ 1 123.0441 -1.1 123.0804 C8H11O+ 1 123.0804 -0.66 123.117 C9H15+ 1 123.1168 1.57 124.0883 C8H12O+ 1 124.0883 0.27 127.0753 C7H11O2+ 1 127.0754 -0.13 128.062 C10H8+ 1 128.0621 -0.01 129.0699 C10H9+ 1 129.0699 0.26 130.0778 C10H10+ 1 130.0777 0.99 131.0493 C9H7O+ 1 131.0491 0.83 131.0856 C10H11+ 1 131.0855 0.71 132.0573 C9H8O+ 1 132.057 2.6 133.0648 C9H9O+ 1 133.0648 0.22 133.1012 C10H13+ 1 133.1012 0.02 134.0681 C4H10N2O3+ 1 134.0686 -3.83 135.0806 C9H11O+ 1 135.0804 0.88 135.1168 C10H15+ 1 135.1168 0.17 137.0962 C9H13O+ 1 137.0961 0.5 141.07 C11H9+ 1 141.0699 0.73 142.0777 C11H10+ 1 142.0777 0.2 143.0856 C11H11+ 1 143.0855 0.3 144.0571 C10H8O+ 1 144.057 1.07 144.0934 C11H12+ 1 144.0934 0.33 145.0649 C10H9O+ 1 145.0648 0.4 145.1012 C11H13+ 1 145.1012 0.44 146.0729 C10H10O+ 1 146.0726 1.74 147.0805 C10H11O+ 1 147.0804 0.26 147.1167 C11H15+ 1 147.1168 -0.93 149.0598 C9H9O2+ 1 149.0597 0.3 149.0962 C10H13O+ 1 149.0961 0.86 149.1326 C11H17+ 1 149.1325 0.49 151.1119 C10H15O+ 1 151.1117 1.25 153.0694 C12H9+ 1 153.0699 -3.38 155.0855 C12H11+ 1 155.0855 -0.11 156.0936 C12H12+ 1 156.0934 1.59 157.0649 C11H9O+ 1 157.0648 0.76 157.1013 C12H13+ 1 157.1012 0.78 158.0678 C6H10N2O3+ 1 158.0686 -4.77 159.0805 C11H11O+ 1 159.0804 0.49 159.1169 C12H15+ 1 159.1168 0.21 160.0889 C11H12O+ 1 160.0883 4.21 161.0966 C11H13O+ 1 161.0961 3.16 161.1326 C12H17+ 1 161.1325 1.01 163.0752 C10H11O2+ 1 163.0754 -0.83 163.112 C11H15O+ 1 163.1117 1.77 165.07 C13H9+ 1 165.0699 0.75 167.0856 C13H11+ 1 167.0855 0.2 169.0647 C12H9O+ 1 169.0648 -0.6 169.1011 C13H13+ 1 169.1012 -0.22 170.0727 C12H10O+ 1 170.0726 0.26 171.0805 C12H11O+ 1 171.0804 0.4 171.1168 C13H15+ 1 171.1168 0.13 172.1249 C13H16+ 1 172.1247 1.33 173.0964 C12H13O+ 1 173.0961 2.01 173.1326 C13H17+ 1 173.1325 0.42 175.1119 C12H15O+ 1 175.1117 0.91 177.1273 C12H17O+ 1 177.1274 -0.8 178.0775 C14H10+ 1 178.0777 -0.91 179.0856 C14H11+ 1 179.0855 0.35 181.065 C13H9O+ 1 181.0648 0.88 181.1013 C14H13+ 1 181.1012 0.46 182.0729 C13H10O+ 1 182.0726 1.83 183.0805 C13H11O+ 1 183.0804 0.32 184.0887 C13H12O+ 1 184.0883 2.57 185.0963 C13H13O+ 1 185.0961 1.18 185.1324 C14H17+ 1 185.1325 -0.25 187.112 C13H15O+ 1 187.1117 1.38 189.1275 C13H17O+ 1 189.1274 0.31 193.1012 C15H13+ 1 193.1012 0.28 194.0727 C14H10O+ 1 194.0726 0.43 195.0806 C14H11O+ 1 195.0804 0.92 196.0884 C14H12O+ 1 196.0883 0.48 197.0962 C14H13O+ 1 197.0961 0.4 199.1118 C14H15O+ 1 199.1117 0.09 201.128 C14H17O+ 1 201.1274 3.17 203.1436 C14H19O+ 1 203.143 2.95 205.102 C16H13+ 1 205.1012 4.26 208.0885 C15H12O+ 1 208.0883 0.93 209.0964 C15H13O+ 1 209.0961 1.24 210.1044 C15H14O+ 1 210.1039 2.16 211.1119 C15H15O+ 1 211.1117 0.51 213.1274 C15H17O+ 1 213.1274 0.23 214.1308 C10H18N2O3+ 1 214.1312 -1.75 215.1067 C14H15O2+ 1 215.1067 0.02 221.0958 C16H13O+ 1 221.0961 -1.27 222.1037 C16H14O+ 1 222.1039 -0.88 223.1119 C16H15O+ 1 223.1117 0.53 224.12 C16H16O+ 1 224.1196 1.76 225.1274 C16H17O+ 1 225.1274 -0.01 227.143 C16H19O+ 1 227.143 -0.05 235.1119 C17H15O+ 1 235.1117 0.84 236.1201 C17H16O+ 1 236.1196 2.43 237.1277 C17H17O+ 1 237.1274 1.3 239.1434 C17H19O+ 1 239.143 1.46 249.1271 C18H17O+ 1 249.1274 -1.09 250.1358 C18H18O+ 1 250.1352 2.25 251.1433 C18H19O+ 1 251.143 1.11 251.1798 C19H23+ 1 251.1794 1.44 253.1589 C18H21O+ 1 253.1587 0.98 264.1514 C19H20O+ 1 264.1509 2.13 279.1744 C20H23O+ 1 279.1743 0.17 297.1853 C20H25O2+ 1 297.1849 1.19 PK$NUM_PEAK: 138 PK$PEAK: m/z int. rel.int. 55.018 796 1 55.0543 1126.7 2 57.07 1185.7 2 59.0493 961.8 2 65.0385 2778.9 5 67.0542 24330 52 69.0334 1264.8 2 69.0699 8853.5 18 71.0491 6717.7 14 77.0384 2774.3 5 79.0542 35534.9 76 81.0335 2625.1 5 81.0699 44633.3 95 83.0491 2753.5 5 83.0855 3792.6 8 85.0648 3597.5 7 91.0542 44516.7 95 93.0699 45982.4 98 95.0491 14433.1 30 95.0855 30272.5 64 97.0649 9580.8 20 97.1012 3301.9 7 99.0806 1220.1 2 103.0542 4891.2 10 105.0699 61031.1 130 107.0492 465801.7 999 107.0855 26861.9 57 109.0649 9776.2 20 109.1012 64076.8 137 111.0806 7581.1 16 115.0541 5718.5 12 116.0619 1475.4 3 117.0699 29002.8 62 119.0493 1451.4 3 119.0855 27011.6 57 121.0648 55878.4 119 121.1012 10715.2 22 123.0439 1548.9 3 123.0804 11540.6 24 123.117 1149.5 2 124.0883 817.7 1 127.0753 2616.8 5 128.062 3763.9 8 129.0699 13986.6 29 130.0778 4350 9 131.0493 6929.7 14 131.0856 48750.5 104 132.0573 905.8 1 133.0648 108238.7 232 133.1012 26401.3 56 134.0681 3796.8 8 135.0806 8053.2 17 135.1168 11048.5 23 137.0962 32420.9 69 141.07 3696.7 7 142.0777 3081.4 6 143.0856 14848.9 31 144.0571 6236.1 13 144.0934 10929.5 23 145.0649 28876.6 61 145.1012 16316 34 146.0729 811.7 1 147.0805 30787.1 66 147.1167 5933 12 149.0598 1975.6 4 149.0962 4346.5 9 149.1326 4677.7 10 151.1119 1235.5 2 153.0694 654.5 1 155.0855 2940.1 6 156.0936 1539.5 3 157.0649 47744.8 102 157.1013 12830.9 27 158.0678 874 1 159.0805 82359.1 176 159.1169 43525.6 93 160.0889 1666.5 3 161.0966 11884.5 25 161.1326 1257.3 2 163.0752 790.5 1 163.112 2840.7 6 165.07 4182.7 8 167.0856 1432.9 3 169.0647 1468.2 3 169.1011 1641 3 170.0727 1490.2 3 171.0805 19331 41 171.1168 14204.8 30 172.1249 5330 11 173.0964 16178.1 34 173.1326 4458 9 175.1119 3847.5 8 177.1273 4397.9 9 178.0775 781.4 1 179.0856 4593.8 9 181.065 4188.2 8 181.1013 3796.7 8 182.0729 3888.6 8 183.0805 16998.3 36 184.0887 1426.6 3 185.0963 18486.8 39 185.1324 3857.3 8 187.112 4568.3 9 189.1275 6810.1 14 193.1012 1410.3 3 194.0727 3003.8 6 195.0806 9723.6 20 196.0884 3876.8 8 197.0962 17618.3 37 199.1118 4959.8 10 201.128 679.8 1 203.1436 1282.1 2 205.102 925.2 1 208.0885 4598.4 9 209.0964 18968 40 210.1044 1922.4 4 211.1119 10688 22 213.1274 19505.8 41 214.1308 34806.4 74 215.1067 1096 2 221.0958 1281.5 2 222.1037 2863.9 6 223.1119 17082.5 36 224.12 1127 2 225.1274 4253.6 9 227.143 3066.1 6 235.1119 1222.2 2 236.1201 1230.6 2 237.1277 4766.9 10 239.1434 2828.7 6 249.1271 759.5 1 250.1358 1101.5 2 251.1433 4029.8 8 251.1798 689.6 1 253.1589 873.6 1 264.1514 1355.1 2 279.1744 7572.9 16 297.1853 3107.2 6 //