ACCESSION: MSBNK-Athens_Univ-AU279802
RECORD_TITLE: Norethindrone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2798

CH$NAME: Norethindrone
CH$NAME: (8R,9S,10R,13S,14S,17R)-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$EXACT_MASS: 298.1932801
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
CH$LINK: CAS 68-22-4
CH$LINK: CHEBI 7627
CH$LINK: KEGG C05028
CH$LINK: LIPIDMAPS LMST02030097
CH$LINK: PUBCHEM CID:6230
CH$LINK: INCHIKEY VIKNJXKGJWUCNN-XGXHKTLJSA-N
CH$LINK: CHEMSPIDER 5994
CH$LINK: COMPTOX DTXSID9023380

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.351 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 299.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0391000000-3199c5ec7d78e109fffa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0689 C9H9+ 1 117.0699 -8.13
  119.0846 C9H11+ 1 119.0855 -7.78
  121.1004 C9H13+ 1 121.1012 -6.36
  123.0797 C8H11O+ 1 123.0804 -5.9
  129.0689 C10H9+ 1 129.0699 -7.27
  131.0846 C10H11+ 1 131.0855 -7.28
  133.0642 C9H9O+ 1 133.0648 -4.33
  133.0999 C10H13+ 1 133.1012 -9.8
  135.0795 C9H11O+ 1 135.0804 -7.24
  135.1154 C10H15+ 1 135.1168 -10.27
  141.069 C11H9+ 1 141.0699 -6.53
  143.0845 C11H11+ 1 143.0855 -7.45
  145.1 C11H13+ 1 145.1012 -8.26
  146.1038 C10[13]CH13+ 1 146.1051 -8.44
  147.0794 C10H11O+ 1 147.0804 -7.06
  147.1156 C11H15+ 1 147.1168 -8.12
  149.0948 C10H13O+ 1 149.0961 -8.99
  155.0846 C12H11+ 1 155.0855 -5.84
  157.0999 C12H13+ 1 157.1012 -8.34
  159.0791 C11H11O+ 1 159.0804 -8.21
  159.1155 C12H15+ 1 159.1168 -8.44
  161.0945 C11H13O+ 1 161.0961 -9.61
  161.1314 C12H17+ 1 161.1325 -6.93
  163.1103 C11H15O+ 1 163.1117 -8.62
  167.0841 C13H11+ 1 167.0855 -8.69
  169.0997 C13H13+ 1 169.1012 -8.48
  171.1156 C13H15+ 1 171.1168 -6.93
  172.1194 C12[13]CH15+ 1 172.1207 -7.56
  173.0948 C12H13O+ 1 173.0961 -7.68
  173.1312 C13H17+ 1 173.1325 -7.66
  174.1351 C12[13]CH17+ 1 174.1364 -7.51
  175.1109 C12H15O+ 1 175.1117 -4.99
  181.0998 C14H13+ 1 181.1012 -7.73
  183.1156 C14H15+ 1 183.1168 -6.57
  185.0949 C13H13O+ 1 185.0961 -6.32
  185.1314 C14H17+ 1 185.1325 -6.07
  187.1104 C13H15O+ 1 187.1117 -6.92
  189.1261 C13H17O+ 1 189.1274 -6.94
  193.0998 C15H13+ 1 193.1012 -6.92
  195.1155 C15H15+ 1 195.1168 -7.03
  197.1311 C15H17+ 1 197.1325 -7.08
  199.1105 C14H15O+ 1 199.1117 -6.45
  199.1473 C15H19+ 1 199.1481 -4.37
  201.1266 C14H17O+ 1 201.1274 -4.15
  203.1421 C14H19O+ 1 203.143 -4.56
  207.1157 C16H15+ 1 207.1168 -5.38
  209.1307 C16H17+ 1 209.1325 -8.4
  211.1107 C15H15O+ 1 211.1117 -4.85
  211.1471 C16H19+ 1 211.1481 -5.09
  213.1265 C15H17O+ 1 213.1274 -4.07
  213.1631 C16H21+ 1 213.1638 -3.07
  214.1659 C15[13]CH21+ 1 214.1677 -8.45
  221.1317 C17H17+ 1 221.1325 -3.59
  222.1365 C16[13]CH17+ 1 222.1364 0.32
  223.1475 C17H19+ 1 223.1481 -2.99
  224.1517 C16[13]CH19+ 1 224.152 -1.62
  225.1271 C16H17O+ 1 225.1274 -1.36
  227.1419 C16H19O+ 1 227.143 -4.95
  229.1576 C16H21O+ 1 229.1587 -4.9
  231.1737 C16H23O+ 1 231.1743 -2.8
  232.1767 C15[13]CH23O+ 1 232.1782 -6.6
  235.1472 C18H19+ 1 235.1481 -3.84
  237.1624 C18H21+ 1 237.1638 -5.62
  239.1423 C17H19O+ 1 239.143 -3.02
  239.1781 C18H23+ 1 239.1794 -5.49
  241.1575 C17H21O+ 1 241.1587 -4.98
  253.1573 C18H21O+ 1 253.1587 -5.55
  253.194 C19H25+ 1 253.1951 -4.25
  257.1896 C18H25O+ 1 257.19 -1.35
  263.1787 C20H23+ 1 263.1794 -2.95
  264.1828 C19[13]CH23+ 1 264.1833 -1.95
  281.1897 C20H25O+ 1 281.19 -1.11
  282.1927 C19[13]CH25O+ 1 282.1939 -4.18
  299.2005 C20H27O2+ 1 299.2006 -0.03
  300.2035 C19[13]CH27O2+ 1 300.2045 -3.16
  301.2063 C18[13]C2H27O2+ 1 301.2078 -4.89
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  117.0689 6224 7
  119.0846 18496 21
  121.1004 6636 7
  123.0797 6064 7
  129.0689 10344 12
  131.0846 22932 27
  133.0642 4268 5
  133.0999 14616 17
  135.0795 19256 22
  135.1154 5280 6
  141.069 4720 5
  143.0845 19096 22
  145.1 35572 42
  146.1038 4960 5
  147.0794 6948 8
  147.1156 10520 12
  149.0948 18724 22
  155.0846 7244 8
  157.0999 20332 24
  159.0791 7716 9
  159.1155 15860 18
  161.0945 13976 16
  161.1314 6392 7
  163.1103 16240 19
  167.0841 4632 5
  169.0997 18716 22
  171.1156 42876 50
  172.1194 6932 8
  173.0948 6732 7
  173.1312 25144 29
  174.1351 5064 5
  175.1109 12496 14
  181.0998 11316 13
  183.1156 14232 16
  185.0949 8224 9
  185.1314 19704 23
  187.1104 9772 11
  189.1261 10684 12
  193.0998 4676 5
  195.1155 11304 13
  197.1311 13148 15
  199.1105 7332 8
  199.1473 11312 13
  201.1266 9216 10
  203.1421 4272 5
  207.1157 8040 9
  209.1307 6752 7
  211.1107 4760 5
  211.1471 19252 22
  213.1265 4756 5
  213.1631 30076 35
  214.1659 5632 6
  221.1317 16124 19
  222.1365 5076 6
  223.1475 30492 36
  224.1517 4644 5
  225.1271 5840 6
  227.1419 5168 6
  229.1576 7144 8
  231.1737 121648 143
  232.1767 22392 26
  235.1472 10932 12
  237.1624 9200 10
  239.1423 6500 7
  239.1781 14444 17
  241.1575 9372 11
  253.1573 9080 10
  253.194 5712 6
  257.1896 5328 6
  263.1787 27224 32
  264.1828 6312 7
  281.1897 75964 89
  282.1927 16524 19
  299.2005 844384 999
  300.2035 144352 170
  301.2063 13068 15
//