MassBank Record: SM872301



 Norethindrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM872301
RECORD_TITLE: Norethindrone; 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 8723

CH$NAME: Norethindrone CH$NAME: 17-Ethynyl-17-hydroxyestr-4-en-3-one CH$NAME: 17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H26O2 CH$EXACT_MASS: 298.19328 CH$SMILES: CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/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/h1,12,15-18,22H,4-11H2,2H3 CH$LINK: CAS 68-22-4 CH$LINK: PUBCHEM CID:4536 CH$LINK: INCHIKEY VIKNJXKGJWUCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4377
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 299.2006 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$SPLASH: splash10-0002-2980000000-df89e74e56f790c12ed4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 4.63 55.0181 C3H3O+ 1 55.0178 4.39 55.0544 C4H7+ 1 55.0542 3.81 67.0543 C5H7+ 1 67.0542 1.41 69.07 C5H9+ 1 69.0699 1.61 77.0387 C6H5+ 1 77.0386 1.51 79.0542 C6H7+ 1 79.0542 0.24 81.0335 C5H5O+ 1 81.0335 0.29 81.0699 C6H9+ 1 81.0699 0.28 83.0492 C5H7O+ 1 83.0491 0.16 91.0542 C7H7+ 1 91.0542 0 93.0699 C7H9+ 1 93.0699 0.04 95.0492 C6H7O+ 1 95.0491 0.28 95.0855 C7H11+ 1 95.0855 -0.05 97.0648 C6H9O+ 1 97.0648 0.26 103.0541 C8H7+ 1 103.0542 -1.65 105.0699 C8H9+ 1 105.0699 0.05 107.0492 C7H7O+ 1 107.0491 0.2 107.0855 C8H11+ 1 107.0855 0.13 109.0648 C7H9O+ 1 109.0648 0 109.1012 C8H13+ 1 109.1012 0 111.0804 C7H11O+ 1 111.0804 -0.19 115.0542 C9H7+ 1 115.0542 -0.33 116.0622 C9H8+ 1 116.0621 0.93 117.0699 C9H9+ 1 117.0699 0.15 119.0855 C9H11+ 1 119.0855 0.16 121.0648 C8H9O+ 1 121.0648 0.3 121.1012 C9H13+ 1 121.1012 -0.21 123.0805 C8H11O+ 1 123.0804 0.31 123.1169 C9H15+ 1 123.1168 0.55 128.062 C10H8+ 1 128.0621 -0.43 129.0699 C10H9+ 1 129.0699 0.05 130.0777 C10H10+ 1 130.0777 -0.32 131.0855 C10H11+ 1 131.0855 0.02 133.0648 C9H9O+ 1 133.0648 -0.06 133.1012 C10H13+ 1 133.1012 -0.13 135.0804 C9H11O+ 1 135.0804 -0.09 135.1167 C10H15+ 1 135.1168 -0.83 137.096 C9H13O+ 1 137.0961 -0.36 141.0699 C11H9+ 1 141.0699 -0.16 142.0779 C11H10+ 1 142.0777 1.51 143.0855 C11H11+ 1 143.0855 -0.05 144.0935 C11H12+ 1 144.0934 0.85 145.1012 C11H13+ 1 145.1012 -0.05 147.0805 C10H11O+ 1 147.0804 0.1 147.1168 C11H15+ 1 147.1168 -0.27 149.0961 C10H13O+ 1 149.0961 0.39 149.1325 C11H17+ 1 149.1325 0.43 151.1119 C10H15O+ 1 151.1117 1.05 153.0699 C12H9+ 1 153.0699 0.33 154.0777 C12H10+ 1 154.0777 -0.14 155.0854 C12H11+ 1 155.0855 -0.51 156.0935 C12H12+ 1 156.0934 0.88 157.1012 C12H13+ 1 157.1012 0.41 158.1092 C12H14+ 1 158.109 1.21 159.0805 C11H11O+ 1 159.0804 0.12 159.1168 C12H15+ 1 159.1168 -0.03 161.096 C11H13O+ 1 161.0961 -0.31 161.1325 C12H17+ 1 161.1325 -0.08 163.1118 C11H15O+ 1 163.1117 0.12 165.07 C13H9+ 1 165.0699 0.47 166.0776 C13H10+ 1 166.0777 -0.62 167.0855 C13H11+ 1 167.0855 -0.41 168.0934 C13H12+ 1 168.0934 0.07 169.1012 C13H13+ 1 169.1012 0.18 170.1089 C13H14+ 1 170.109 -0.78 171.1168 C13H15+ 1 171.1168 -0.22 173.0962 C12H13O+ 1 173.0961 0.84 173.1325 C13H17+ 1 173.1325 0.09 175.1117 C12H15O+ 1 175.1117 -0.43 179.0851 C14H11+ 1 179.0855 -2.11 180.0933 C14H12+ 1 180.0934 -0.38 181.1011 C14H13+ 1 181.1012 -0.19 182.1091 C14H14+ 1 182.109 0.75 183.1167 C14H15+ 1 183.1168 -0.48 185.0961 C13H13O+ 1 185.0961 0.18 185.1325 C14H17+ 1 185.1325 -0.03 187.1117 C13H15O+ 1 187.1117 -0.11 187.1484 C14H19+ 1 187.1481 1.23 189.1273 C13H17O+ 1 189.1274 -0.63 191.0857 C15H11+ 1 191.0855 0.88 192.0935 C15H12+ 1 192.0934 0.58 193.1012 C15H13+ 1 193.1012 0.28 194.1089 C15H14+ 1 194.109 -0.33 195.1169 C15H15+ 1 195.1168 0.39 197.096 C14H13O+ 1 197.0961 -0.69 197.1326 C15H17+ 1 197.1325 0.66 198.1402 C15H18+ 1 198.1403 -0.63 199.1117 C14H15O+ 1 199.1117 -0.41 199.1482 C15H19+ 1 199.1481 0.55 201.1276 C14H17O+ 1 201.1274 0.93 203.1436 C14H19O+ 1 203.143 2.92 205.1014 C16H13+ 1 205.1012 1.32 206.1092 C16H14+ 1 206.109 0.82 207.1169 C16H15+ 1 207.1168 0.4 208.1249 C16H16+ 1 208.1247 1.15 209.1323 C16H17+ 1 209.1325 -0.94 211.1119 C15H15O+ 1 211.1117 0.96 211.1481 C16H19+ 1 211.1481 -0.16 213.1274 C15H17O+ 1 213.1274 -0.15 213.1639 C16H21+ 1 213.1638 0.46 215.143 C15H19O+ 1 215.143 -0.09 219.1172 C17H15+ 1 219.1168 1.49 221.1325 C17H17+ 1 221.1325 -0.07 222.1402 C17H18+ 1 222.1403 -0.25 223.1482 C17H19+ 1 223.1481 0.12 225.1278 C16H17O+ 1 225.1274 1.7 225.164 C17H21+ 1 225.1638 1.05 227.1424 C16H19O+ 1 227.143 -2.7 229.1589 C16H21O+ 1 229.1587 0.76 231.1744 C16H23O+ 1 231.1743 0.28 234.1394 C18H18+ 1 234.1403 -3.8 235.148 C18H19+ 1 235.1481 -0.71 237.1639 C18H21+ 1 237.1638 0.44 239.1433 C17H19O+ 1 239.143 1.28 239.1794 C18H23+ 1 239.1794 -0.09 241.1585 C17H21O+ 1 241.1587 -0.96 248.1561 C19H20+ 1 248.156 0.42 253.1583 C18H21O+ 1 253.1587 -1.37 255.175 C18H23O+ 1 255.1743 2.39 257.1902 C18H25O+ 1 257.19 0.69 263.1795 C20H23+ 1 263.1794 0.42 281.1904 C20H25O+ 1 281.19 1.31 299.2007 C20H27O2+ 1 299.2006 0.43 PK$NUM_PEAK: 124 PK$PEAK: m/z int. rel.int. 53.0388 360036.5 2 55.0181 483923.8 3 55.0544 811101.7 5 67.0543 2599599.8 18 69.07 854328.7 6 77.0387 426832.6 3 79.0542 6845244.5 48 81.0335 570867.1 4 81.0699 6330745 44 83.0492 11734704 82 91.0542 7619005 53 93.0699 5706348.5 40 95.0492 1018106.2 7 95.0855 3896088.2 27 97.0648 1136209.6 8 103.0541 616049.7 4 105.0699 8055483.5 56 107.0492 4731280.5 33 107.0855 4199024.5 29 109.0648 28637226 201 109.1012 2607652.2 18 111.0804 1562293.6 11 115.0542 1207805.1 8 116.0622 411001.5 2 117.0699 5812507 40 119.0855 10380582 73 121.0648 1478476.1 10 121.1012 3571103.2 25 123.0805 2421480.8 17 123.1169 791443.7 5 128.062 1219941.8 8 129.0699 4320341.5 30 130.0777 773286.2 5 131.0855 8078012 56 133.0648 983417.5 6 133.1012 3599541.5 25 135.0804 5745724.5 40 135.1167 1073248.9 7 137.096 638458.6 4 141.0699 1586104 11 142.0779 784529.6 5 143.0855 6452045.5 45 144.0935 453119.7 3 145.1012 8440850 59 147.0805 1391197.2 9 147.1168 1952317.8 13 149.0961 3108551.2 21 149.1325 328864.8 2 151.1119 165357 1 153.0699 338628.3 2 154.0777 374871.2 2 155.0854 2264127 15 156.0935 679587.4 4 157.1012 4098709.8 28 158.1092 150452.8 1 159.0805 1475629.4 10 159.1168 2868515.5 20 161.096 2759162.8 19 161.1325 1646136.2 11 163.1118 2018809.4 14 165.07 682281 4 166.0776 161710.7 1 167.0855 967625.4 6 168.0934 191666.5 1 169.1012 3862825.2 27 170.1089 335203.9 2 171.1168 7075486 49 173.0962 717567.3 5 173.1325 3558054.8 25 175.1117 1766768 12 179.0851 642533.8 4 180.0933 322693 2 181.1011 2033132.9 14 182.1091 399640.6 2 183.1167 2328008.5 16 185.0961 1238115.2 8 185.1325 2487578.5 17 187.1117 1068259.5 7 187.1484 762404.9 5 189.1273 1071255.2 7 191.0857 147637.2 1 192.0935 203343.3 1 193.1012 953051.3 6 194.1089 349556.6 2 195.1169 1996663 14 197.096 189865.2 1 197.1326 1603989.6 11 198.1402 158992.6 1 199.1117 770872 5 199.1482 1265619.8 8 201.1276 860273 6 203.1436 163224.7 1 205.1014 166499.3 1 206.1092 356050.7 2 207.1169 1466049.5 10 208.1249 305640.2 2 209.1323 792835.9 5 211.1119 652607.8 4 211.1481 2229784.2 15 213.1274 723923.6 5 213.1639 3706402.5 26 215.143 413107.5 2 219.1172 162062.5 1 221.1325 1964166 13 222.1402 350376.5 2 223.1482 2821045.5 19 225.1278 786016.2 5 225.164 398334.4 2 227.1424 607223.1 4 229.1589 418013.1 2 231.1744 8800849 62 234.1394 159886.9 1 235.148 1113180.5 7 237.1639 710959.8 5 239.1433 462950.5 3 239.1794 1254567.2 8 241.1585 701414.5 4 248.1561 410359.9 2 253.1583 809253.2 5 255.175 288978 2 257.1902 419261.3 2 263.1795 2442297.2 17 281.1904 4579098 32 299.2007 141760832 999 //