MassBank Record: SM872102



 17-alpha-Ethinylestradiol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM872102
RECORD_TITLE: 17-alpha-Ethinylestradiol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8721

CH$NAME: 17-alpha-Ethinylestradiol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H24O2 CH$EXACT_MASS: 296.17763 CH$SMILES: CC12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@]2(O)C#C CH$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/t16-,17-,18+,19?,20-/m1/s1 CH$LINK: PUBCHEM CID:57495718 CH$LINK: INCHIKEY BFPYWIDHMRZLRN-LXKKFAQKSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.255 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.2003 MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-2950000000-4cf24b13d94a772b6ca4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.42 55.0545 C4H7+ 1 55.0542 4.3 57.0338 C3H5O+ 1 57.0335 4.84 67.0543 C5H7+ 1 67.0542 1.18 69.0335 C4H5O+ 1 69.0335 0.41 69.07 C5H9+ 1 69.0699 1.61 71.0493 C4H7O+ 1 71.0491 2.06 77.0386 C6H5+ 1 77.0386 0.42 79.0543 C6H7+ 1 79.0542 0.34 81.0699 C6H9+ 1 81.0699 0.37 83.0491 C5H7O+ 1 83.0491 0.06 91.0542 C7H7+ 1 91.0542 -0.09 93.0699 C7H9+ 1 93.0699 0.04 95.0492 C6H7O+ 1 95.0491 0.52 95.0855 C7H11+ 1 95.0855 0.03 97.0648 C6H9O+ 1 97.0648 0.03 103.0541 C8H7+ 1 103.0542 -0.84 105.0699 C8H9+ 1 105.0699 0.12 107.0492 C7H7O+ 1 107.0491 0.27 107.0855 C8H11+ 1 107.0855 -0.02 109.0648 C7H9O+ 1 109.0648 0.21 109.1013 C8H13+ 1 109.1012 1.05 111.0804 C7H11O+ 1 111.0804 -0.26 115.0544 C9H7+ 1 115.0542 1.13 117.0699 C9H9+ 1 117.0699 -0.11 119.0855 C9H11+ 1 119.0855 0.16 121.0648 C8H9O+ 1 121.0648 0.11 121.1012 C9H13+ 1 121.1012 0.11 123.0804 C8H11O+ 1 123.0804 0 123.1168 C9H15+ 1 123.1168 -0.31 125.096 C8H13O+ 1 125.0961 -1.09 128.062 C10H8+ 1 128.0621 -0.66 129.0699 C10H9+ 1 129.0699 0.16 130.0776 C10H10+ 1 130.0777 -0.67 131.0855 C10H11+ 1 131.0855 0.13 132.0568 C9H8O+ 1 132.057 -1.44 133.0648 C9H9O+ 1 133.0648 -0.06 133.1012 C10H13+ 1 133.1012 0.33 135.0804 C9H11O+ 1 135.0804 0.03 135.1169 C10H15+ 1 135.1168 0.64 137.0596 C8H9O2+ 1 137.0597 -0.52 137.096 C9H13O+ 1 137.0961 -0.58 142.0776 C11H10+ 1 142.0777 -0.63 143.0856 C11H11+ 1 143.0855 0.48 145.0647 C10H9O+ 1 145.0648 -0.41 145.1012 C11H13+ 1 145.1012 -0.05 146.0728 C10H10O+ 1 146.0726 1.32 147.0804 C10H11O+ 1 147.0804 -0.11 147.1168 C11H15+ 1 147.1168 -0.16 149.0961 C10H13O+ 1 149.0961 0.28 151.1117 C10H15O+ 1 151.1117 -0.26 155.0858 C12H11+ 1 155.0855 2.05 156.0934 C12H12+ 1 156.0934 0.1 157.065 C11H9O+ 1 157.0648 1.54 157.1011 C12H13+ 1 157.1012 -0.65 158.0726 C11H10O+ 1 158.0726 -0.09 159.0804 C11H11O+ 1 159.0804 -0.16 159.1169 C12H15+ 1 159.1168 0.45 161.0961 C11H13O+ 1 161.0961 -0.02 161.1325 C12H17+ 1 161.1325 0.21 163.1117 C11H15O+ 1 163.1117 -0.44 167.0855 C13H11+ 1 167.0855 -0.04 169.1011 C13H13+ 1 169.1012 -0.63 171.0805 C12H11O+ 1 171.0804 0.18 171.1168 C13H15+ 1 171.1168 0.13 172.0882 C12H12O+ 1 172.0883 -0.24 173.0961 C12H13O+ 1 173.0961 0.14 175.0754 C11H11O2+ 1 175.0754 0.31 175.1115 C12H15O+ 1 175.1117 -1.31 177.1274 C12H17O+ 1 177.1274 0.21 179.0854 C14H11+ 1 179.0855 -0.57 181.1012 C14H13+ 1 181.1012 0.15 183.0813 C13H11O+ 1 183.0804 4.81 183.1169 C14H15+ 1 183.1168 0.52 184.089 C13H12O+ 1 184.0883 3.81 185.0961 C13H13O+ 1 185.0961 0.02 187.0752 C12H11O2+ 1 187.0754 -0.71 187.1117 C13H15O+ 1 187.1117 -0.27 189.1274 C13H17O+ 1 189.1274 -0.15 193.1013 C15H13+ 1 193.1012 0.52 195.0806 C14H11O+ 1 195.0804 0.59 197.0961 C14H13O+ 1 197.0961 0.09 198.1036 C14H14O+ 1 198.1039 -1.74 199.1116 C14H15O+ 1 199.1117 -0.56 201.1274 C14H17O+ 1 201.1274 -0.05 207.1164 C16H15+ 1 207.1168 -1.89 208.088 C15H12O+ 1 208.0883 -1.23 209.096 C15H13O+ 1 209.0961 -0.25 209.1323 C16H17+ 1 209.1325 -0.65 211.1119 C15H15O+ 1 211.1117 0.74 213.1273 C15H17O+ 1 213.1274 -0.22 215.1064 C14H15O2+ 1 215.1067 -1.05 221.1322 C17H17+ 1 221.1325 -1.31 222.1041 C16H14O+ 1 222.1039 0.82 223.1117 C16H15O+ 1 223.1117 0.02 224.1195 C16H16O+ 1 224.1196 -0.29 225.1275 C16H17O+ 1 225.1274 0.27 227.1437 C16H19O+ 1 227.143 2.81 235.1121 C17H15O+ 1 235.1117 1.66 236.1194 C17H16O+ 1 236.1196 -0.59 237.1273 C17H17O+ 1 237.1274 -0.24 239.1432 C17H19O+ 1 239.143 0.52 246.1398 C19H18+ 1 246.1403 -2.04 249.1273 C18H17O+ 1 249.1274 -0.57 250.1353 C18H18O+ 1 250.1352 0.25 251.1434 C18H19O+ 1 251.143 1.25 251.1797 C19H23+ 1 251.1794 1.03 253.1586 C18H21O+ 1 253.1587 -0.29 255.1379 C17H19O2+ 1 255.138 -0.09 255.1744 C18H23O+ 1 255.1743 0.3 264.1509 C19H20O+ 1 264.1509 -0.05 269.1902 C19H25O+ 1 269.19 0.9 279.1745 C20H23O+ 1 279.1743 0.51 297.1851 C20H25O2+ 1 297.1849 0.51 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 55.018 371224.7 11 55.0545 316821.2 10 57.0338 33451.1 1 67.0543 554520.4 17 69.0335 79677.4 2 69.07 90332.9 2 71.0493 46006.5 1 77.0386 270530.2 8 79.0543 3814377 120 81.0699 1031073.4 32 83.0491 261522.2 8 91.0542 2178093.8 68 93.0699 8306447.5 262 95.0492 344855.1 10 95.0855 773956.8 24 97.0648 1939084.1 61 103.0541 84752.4 2 105.0699 5213869 164 107.0492 265053.5 8 107.0855 4088534 129 109.0648 490548.4 15 109.1013 260227.2 8 111.0804 144326.5 4 115.0544 238035.6 7 117.0699 583048.8 18 119.0855 1552000.6 49 121.0648 8009788 253 121.1012 11852252 374 123.0804 464099.6 14 123.1168 219664.4 6 125.096 43145.3 1 128.062 160901.9 5 129.0699 945812.5 29 130.0776 189094.4 5 131.0855 2284041.2 72 132.0568 55957 1 133.0648 796691.8 25 133.1012 1223329.1 38 135.0804 3655272.5 115 135.1169 498100 15 137.0596 71667.6 2 137.096 252117 7 142.0776 64326.9 2 143.0856 645892.2 20 145.0647 1075454.4 33 145.1012 3751661 118 146.0728 53320.4 1 147.0804 2744881.8 86 147.1168 977957.1 30 149.0961 10407279 329 151.1117 152130.8 4 155.0858 42197.6 1 156.0934 159850.4 5 157.065 35624.2 1 157.1011 208248.5 6 158.0726 234525.5 7 159.0804 1202246.6 38 159.1169 74456.5 2 161.0961 1556191.2 49 161.1325 148896 4 163.1117 1486844.1 47 167.0855 55437.5 1 169.1011 68311.1 2 171.0805 529020 16 171.1168 1383259.1 43 172.0882 89635.6 2 173.0961 1190846.9 37 175.0754 246520.9 7 175.1115 328416.8 10 177.1274 268992.4 8 179.0854 57815.6 1 181.1012 66090.4 2 183.0813 41079.1 1 183.1169 45495 1 184.089 54046.8 1 185.0961 2693059.8 85 187.0752 52096.1 1 187.1117 722521.8 22 189.1274 1120769.1 35 193.1013 63598.2 2 195.0806 261360.4 8 197.0961 429849.9 13 198.1036 41938.6 1 199.1116 489625.2 15 201.1274 529319.1 16 207.1164 47400.1 1 208.088 224296.3 7 209.096 489001.3 15 209.1323 67328.5 2 211.1119 364315.6 11 213.1273 249749.1 7 215.1064 178758.6 5 221.1322 51851 1 222.1041 209909.3 6 223.1117 553802.4 17 224.1195 44242.8 1 225.1275 262083.4 8 227.1437 89730.7 2 235.1121 80528.2 2 236.1194 58212.6 1 237.1273 865023.3 27 239.1432 815523.9 25 246.1398 42217.7 1 249.1273 51749.3 1 250.1353 142414 4 251.1434 443694.5 14 251.1797 59035.8 1 253.1586 761199.5 24 255.1379 72575.4 2 255.1744 203342.3 6 264.1509 221948.1 7 269.1902 67058.7 2 279.1745 7347305 232 297.1851 31601176 999 //