MassBank Record: EQ306504



 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ306504
RECORD_TITLE: 17a-Ethynylestradiol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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-2900000000-6e1740db93f0187037f5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -1.3 53.0023 C3HO+ 1 53.0022 1.87 53.0386 C4H5+ 1 53.0386 1.38 55.0179 C3H3O+ 1 55.0178 0.71 55.0543 C4H7+ 1 55.0542 1.33 57.0699 C4H9+ 1 57.0699 0.23 65.0386 C5H5+ 1 65.0386 -0.1 67.0542 C5H7+ 1 67.0542 0.35 69.0699 C5H9+ 1 69.0699 0.05 71.0491 C4H7O+ 1 71.0491 -0.02 74.0965 C4H12N+ 1 74.0964 0.33 77.0386 C6H5+ 1 77.0386 -0.35 79.0542 C6H7+ 1 79.0542 0.17 81.0335 C5H5O+ 1 81.0335 -0.14 81.0699 C6H9+ 1 81.0699 0.04 83.0492 C5H7O+ 1 83.0491 0.23 83.0855 C6H11+ 1 83.0855 0.04 85.0648 C5H9O+ 1 85.0648 -0.25 91.0542 C7H7+ 1 91.0542 0.15 93.0699 C7H9+ 1 93.0699 0.04 95.0491 C6H7O+ 1 95.0491 0.09 95.0855 C7H11+ 1 95.0855 -0.28 97.0648 C6H9O+ 1 97.0648 -0.32 97.1012 C7H13+ 1 97.1012 0.03 99.0806 C6H11O+ 1 99.0804 1.4 103.0542 C8H7+ 1 103.0542 0.03 105.0448 C6H5N2+ 1 105.0447 0.34 105.0699 C8H9+ 1 105.0699 0.41 107.0491 C7H7O+ 1 107.0491 0.08 109.0648 C7H9O+ 1 109.0648 -0.2 109.1012 C8H13+ 1 109.1012 0.21 111.0806 C7H11O+ 1 111.0804 1.43 115.0542 C9H7+ 1 115.0542 0.2 116.0623 C9H8+ 1 116.0621 1.88 117.0699 C9H9+ 1 117.0699 -0.23 118.0779 C9H10+ 1 118.0777 1.76 119.0492 C8H7O+ 1 119.0491 0.75 119.0855 C9H11+ 1 119.0855 0.11 121.0648 C8H9O+ 1 121.0648 -0.26 121.1011 C9H13+ 1 121.1012 -0.88 123.044 C7H7O2+ 1 123.0441 -0.37 123.0805 C8H11O+ 1 123.0804 0.8 128.062 C10H8+ 1 128.0621 -0.48 129.0698 C10H9+ 1 129.0699 -0.28 130.0778 C10H10+ 1 130.0777 0.76 131.0493 C9H7O+ 1 131.0491 0.98 131.0856 C10H11+ 1 131.0855 0.48 132.0571 C9H8O+ 1 132.057 1.09 133.0648 C9H9O+ 1 133.0648 0.14 133.1012 C10H13+ 1 133.1012 0.4 134.0683 C4H10N2O3+ 1 134.0686 -2.49 135.0805 C9H11O+ 1 135.0804 0.36 135.1169 C10H15+ 1 135.1168 0.47 137.0961 C9H13O+ 1 137.0961 0.28 141.07 C11H9+ 1 141.0699 0.8 142.0778 C11H10+ 1 142.0777 0.76 143.0857 C11H11+ 1 143.0855 1.07 144.057 C10H8O+ 1 144.057 0.51 144.0935 C11H12+ 1 144.0934 1.31 145.0649 C10H9O+ 1 145.0648 0.68 145.1012 C11H13+ 1 145.1012 0.16 146.0679 C5H10N2O3+ 1 146.0686 -4.75 146.073 C10H10O+ 1 146.0726 2.35 147.0805 C10H11O+ 1 147.0804 0.33 147.1168 C11H15+ 1 147.1168 0.16 149.0599 C9H9O2+ 1 149.0597 0.97 149.0963 C10H13O+ 1 149.0961 1.13 149.1325 C11H17+ 1 149.1325 -0.11 153.07 C12H9+ 1 153.0699 0.67 154.078 C12H10+ 1 154.0777 1.87 155.0857 C12H11+ 1 155.0855 1.12 156.0934 C12H12+ 1 156.0934 0.63 157.0649 C11H9O+ 1 157.0648 0.56 157.1013 C12H13+ 1 157.1012 1.1 158.0682 C6H10N2O3+ 1 158.0686 -2.62 158.073 C11H10O+ 1 158.0726 2.49 159.0805 C11H11O+ 1 159.0804 0.12 159.1168 C12H15+ 1 159.1168 0.08 160.0884 C11H12O+ 1 160.0883 1.15 161.1322 C12H17+ 1 161.1325 -1.91 163.0755 C10H11O2+ 1 163.0754 1.07 163.112 C11H15O+ 1 163.1117 1.52 165.0698 C13H9+ 1 165.0699 -0.59 166.0778 C13H10+ 1 166.0777 0.71 167.0856 C13H11+ 1 167.0855 0.2 169.0646 C12H9O+ 1 169.0648 -1.31 169.0762 C11H9N2+ 1 169.076 0.98 169.101 C13H13+ 1 169.1012 -1.28 170.0728 C12H10O+ 1 170.0726 1.02 171.0805 C12H11O+ 1 171.0804 0.05 171.1167 C13H15+ 1 171.1168 -0.86 172.0836 C7H12N2O3+ 1 172.0842 -4.03 172.1247 C13H16+ 1 172.1247 0.22 173.0963 C12H13O+ 1 173.0961 1.2 173.1328 C13H17+ 1 173.1325 1.81 177.1276 C12H17O+ 1 177.1274 1.06 178.0775 C14H10+ 1 178.0777 -1.25 179.0858 C14H11+ 1 179.0855 1.75 181.065 C13H9O+ 1 181.0648 1.15 181.1012 C14H13+ 1 181.1012 0.24 182.0727 C13H10O+ 1 182.0726 0.46 183.0807 C13H11O+ 1 183.0804 1.52 184.0888 C13H12O+ 1 184.0883 2.95 185.0968 C13H13O+ 1 185.0961 4.1 186.0994 C8H14N2O3+ 1 186.0999 -2.49 187.1118 C13H15O+ 1 187.1117 0.26 189.1276 C13H17O+ 1 189.1274 1.1 191.0859 C15H11+ 1 191.0855 1.95 193.1012 C15H13+ 1 193.1012 -0.09 194.0726 C14H10O+ 1 194.0726 -0.14 195.0805 C14H11O+ 1 195.0804 0.1 196.088 C14H12O+ 1 196.0883 -1.41 197.0961 C14H13O+ 1 197.0961 -0.16 198.1037 C14H14O+ 1 198.1039 -1.24 199.1119 C14H15O+ 1 199.1117 0.95 207.0808 C15H11O+ 1 207.0804 1.64 208.089 C15H12O+ 1 208.0883 3.62 209.0962 C15H13O+ 1 209.0961 0.57 210.1035 C15H14O+ 1 210.1039 -1.98 211.1114 C15H15O+ 1 211.1117 -1.71 213.1275 C15H17O+ 1 213.1274 0.32 214.1308 C10H18N2O3+ 1 214.1312 -1.84 215.1068 C14H15O2+ 1 215.1067 0.62 221.0961 C16H13O+ 1 221.0961 -0.14 222.1046 C16H14O+ 1 222.1039 2.94 223.1119 C16H15O+ 1 223.1117 0.67 224.1199 C16H16O+ 1 224.1196 1.53 225.0428 C13H7NO3+ 1 225.042 3.4 225.1278 C16H17O+ 1 225.1274 1.9 235.112 C17H15O+ 1 235.1117 1.1 236.1199 C17H16O+ 1 236.1196 1.5 237.1271 C17H17O+ 1 237.1274 -1.19 251.1435 C18H19O+ 1 251.143 1.86 264.1516 C19H20O+ 1 264.1509 2.93 PK$NUM_PEAK: 134 PK$PEAK: m/z int. rel.int. 51.0229 527.6 1 53.0023 536.8 1 53.0386 875.5 1 55.0179 1017.9 2 55.0543 981 2 57.0699 1149 2 65.0386 3331.4 6 67.0542 37105.4 77 69.0699 6310.7 13 71.0491 4986.8 10 74.0965 760.2 1 77.0386 3899.6 8 79.0542 47670.7 99 81.0335 4719 9 81.0699 45377.8 94 83.0492 3861.9 8 83.0855 3180.1 6 85.0648 1656.7 3 91.0542 61208.6 127 93.0699 46451.6 96 95.0491 26401.9 55 95.0855 28981.1 60 97.0648 6669.8 13 97.1012 903.1 1 99.0806 875.1 1 103.0542 14460.8 30 105.0448 4992.7 10 105.0699 72550.6 151 107.0491 478668.1 999 109.0648 10414.3 21 109.1012 52062.1 108 111.0806 5959.4 12 115.0542 9460.4 19 116.0623 1541.9 3 117.0699 36552.1 76 118.0779 635.2 1 119.0492 3355 7 119.0855 23606.2 49 121.0648 48592.5 101 121.1011 6665 13 123.044 740.5 1 123.0805 7662.7 15 128.062 5786.3 12 129.0698 23798.9 49 130.0778 5614.3 11 131.0493 8714.7 18 131.0856 45809.9 95 132.0571 1370.9 2 133.0648 97439.8 203 133.1012 15839.3 33 134.0683 3677.2 7 135.0805 7041.9 14 135.1169 5178.7 10 137.0961 25736.8 53 141.07 6915.2 14 142.0778 4595.6 9 143.0857 15084.4 31 144.057 11974.9 24 144.0935 9048.1 18 145.0649 26799.4 55 145.1012 11551.5 24 146.0679 1397.1 2 146.073 1271 2 147.0805 26173.6 54 147.1168 3760.8 7 149.0599 767.3 1 149.0963 2568.3 5 149.1325 3474.3 7 153.07 4325.5 9 154.078 1080.7 2 155.0857 4187.9 8 156.0934 2535.2 5 157.0649 42080.5 87 157.1013 11883.3 24 158.0682 3348.3 6 158.073 2909.4 6 159.0805 73535 153 159.1168 17454.8 36 160.0884 3544 7 161.1322 923.6 1 163.0755 1114.4 2 163.112 1275.6 2 165.0698 5807 12 166.0778 1562 3 167.0856 4343.6 9 169.0646 2736.5 5 169.0762 2861.2 5 169.101 2748.1 5 170.0728 1158.9 2 171.0805 13993.7 29 171.1167 8571.2 17 172.0836 2322.2 4 172.1247 3629.1 7 173.0963 9850.1 20 173.1328 1161.7 2 177.1276 836.1 1 178.0775 1262 2 179.0858 6315.6 13 181.065 3780.2 7 181.1012 3707.6 7 182.0727 4667.4 9 183.0807 11694.7 24 184.0888 996.5 2 185.0968 10135.9 21 186.0994 820.6 1 187.1118 1470.9 3 189.1276 5278 11 191.0859 1888.8 3 193.1012 1021.8 2 194.0726 4506 9 195.0805 7254 15 196.088 4785.1 9 197.0961 12246.8 25 198.1037 1262.5 2 199.1119 4381.6 9 207.0808 891.2 1 208.089 4951.3 10 209.0962 12330.9 25 210.1035 1388.8 2 211.1114 5747.5 11 213.1275 10318.7 21 214.1308 22287.9 46 215.1068 1124.9 2 221.0961 858 1 222.1046 1158.2 2 223.1119 7494 15 224.1199 836.7 1 225.0428 5809.4 12 225.1278 2691.3 5 235.112 1633.3 3 236.1199 1556.3 3 237.1271 1398.7 2 251.1435 1044.3 2 264.1516 859.9 1 //