ACCESSION: MSBNK-UFZ-UF415003
RECORD_TITLE: Norethisterone / norethindrone; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4150

CH$NAME: Norethisterone / norethindrone
CH$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: 298.1933
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.366 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 287.1996
MS$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 2.2.1

PK$SPLASH: splash10-00ea-0790000000-60d1a1a37c0ba98d6a4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.88
  93.0698 C7H9+ 1 93.0699 -1.25
  95.0853 C7H11+ 1 95.0855 -1.92
  97.0647 C6H9O+ 1 97.0648 -0.88
  105.0697 C8H9+ 1 105.0699 -2.16
  107.049 C7H7O+ 1 107.0491 -1.59
  107.0854 C8H11+ 1 107.0855 -1.24
  109.0646 C7H9O+ 1 109.0648 -1.9
  109.1008 C8H13+ 1 109.1012 -3.24
  111.0803 C7H11O+ 1 111.0804 -1.09
  115.0538 C9H7+ 1 115.0542 -3.29
  117.0697 C9H9+ 1 117.0699 -1.51
  119.0853 C9H11+ 1 119.0855 -1.54
  121.0644 C8H9O+ 1 121.0648 -3.13
  121.101 C9H13+ 1 121.1012 -1.57
  123.0802 C8H11O+ 1 123.0804 -1.59
  128.0616 C10H8+ 1 128.0621 -3.16
  129.0696 C10H9+ 1 129.0699 -1.86
  131.0853 C10H11+ 1 131.0855 -1.76
  133.0645 C9H9O+ 1 133.0648 -1.83
  133.101 C10H13+ 1 133.1012 -1.32
  135.0803 C9H11O+ 1 135.0804 -1.18
  135.1167 C10H15+ 1 135.1168 -0.68
  137.0961 C9H13O+ 1 137.0961 0.11
  141.0697 C11H9+ 1 141.0699 -1.19
  143.0853 C11H11+ 1 143.0855 -1.57
  145.0647 C10H9O+ 1 145.0648 -0.29
  145.1009 C11H13+ 1 145.1012 -1.72
  147.0802 C10H11O+ 1 147.0804 -1.6
  147.1167 C11H15+ 1 147.1168 -1.14
  149.0959 C10H13O+ 1 149.0961 -1.44
  149.1321 C11H17+ 1 149.1325 -2.63
  151.1118 C10H15O+ 1 151.1117 0.62
  153.0704 C12H9+ 1 153.0699 3.65
  154.0772 C12H10+ 1 154.0777 -3.15
  155.0854 C12H11+ 1 155.0855 -0.62
  157.0645 C11H9O+ 1 157.0648 -2.1
  157.1009 C12H13+ 1 157.1012 -1.47
  159.0802 C11H11O+ 1 159.0804 -1.67
  159.1166 C12H15+ 1 159.1168 -1.34
  161.0959 C11H13O+ 1 161.0961 -1.34
  161.1323 C12H17+ 1 161.1325 -1.01
  163.1116 C11H15O+ 1 163.1117 -0.73
  165.07 C13H9+ 1 165.0699 0.45
  166.077 C13H10+ 1 166.0777 -4.17
  167.0853 C13H11+ 1 167.0855 -1.43
  169.1009 C13H13+ 1 169.1012 -1.38
  171.0802 C12H11O+ 1 171.0804 -1.63
  171.1166 C13H15+ 1 171.1168 -1.42
  173.0959 C12H13O+ 1 173.0961 -0.97
  173.1322 C13H17+ 1 173.1325 -1.55
  175.1114 C12H15O+ 1 175.1117 -1.71
  175.1483 C13H19+ 1 175.1481 0.85
  177.1271 C12H17O+ 1 177.1274 -1.57
  179.0854 C14H11+ 1 179.0855 -0.91
  181.1009 C14H13+ 1 181.1012 -1.8
  183.1166 C14H15+ 1 183.1168 -1.5
  185.0958 C13H13O+ 1 185.0961 -1.57
  185.1322 C14H17+ 1 185.1325 -1.53
  187.1115 C13H15O+ 1 187.1117 -1.36
  187.148 C14H19+ 1 187.1481 -0.43
  189.1271 C13H17O+ 1 189.1274 -1.65
  191.1431 C13H19O+ 1 191.143 0.14
  193.101 C15H13+ 1 193.1012 -1.15
  194.1095 C15H14+ 1 194.109 2.76
  195.1166 C15H15+ 1 195.1168 -1.34
  197.0956 C14H13O+ 1 197.0961 -2.41
  197.1322 C15H17+ 1 197.1325 -1.53
  199.1114 C14H15O+ 1 199.1117 -1.66
  199.1478 C15H19+ 1 199.1481 -1.55
  201.127 C14H17O+ 1 201.1274 -1.84
  201.1639 C15H21+ 1 201.1638 0.39
  203.1431 C14H19O+ 1 203.143 0.18
  206.1083 C16H14+ 1 206.109 -3.18
  207.1166 C16H15+ 1 207.1168 -1.33
  208.1248 C16H16+ 1 208.1247 0.93
  209.1322 C16H17+ 1 209.1325 -1.28
  211.1114 C15H15O+ 1 211.1117 -1.47
  211.1479 C16H19+ 1 211.1481 -1.23
  213.1271 C15H17O+ 1 213.1274 -1.49
  213.1635 C16H21+ 1 213.1638 -1.39
  215.1427 C15H19O+ 1 215.143 -1.37
  219.1165 C17H15+ 1 219.1168 -1.39
  220.1243 C17H16+ 1 220.1247 -1.6
  221.1321 C17H17+ 1 221.1325 -1.68
  222.1399 C17H18+ 1 222.1403 -1.96
  223.1478 C17H19+ 1 223.1481 -1.55
  225.127 C16H17O+ 1 225.1274 -1.6
  225.1635 C17H21+ 1 225.1638 -1.44
  227.1426 C16H19O+ 1 227.143 -1.75
  229.1582 C16H21O+ 1 229.1587 -2.04
  231.174 C16H23O+ 1 231.1743 -1.53
  233.1328 C18H17+ 1 233.1325 1.49
  234.1401 C18H18+ 1 234.1403 -0.88
  235.1478 C18H19+ 1 235.1481 -1.28
  237.1634 C18H21+ 1 237.1638 -1.55
  238.1707 C18H22+ 1 238.1716 -3.99
  239.1427 C17H19O+ 1 239.143 -1.58
  239.1791 C18H23+ 1 239.1794 -1.56
  241.1584 C17H21O+ 1 241.1587 -1.33
  248.1558 C19H20+ 1 248.156 -0.71
  252.1504 C18H20O+ 1 252.1509 -1.72
  253.1584 C18H21O+ 1 253.1587 -1.23
  253.1947 C19H25+ 1 253.1951 -1.51
  255.174 C18H23O+ 1 255.1743 -1.35
  257.1897 C18H25O+ 1 257.19 -1.17
  261.1629 C20H21+ 1 261.1638 -3.32
  263.179 C20H23+ 1 263.1794 -1.68
  266.1657 C19H22O+ 1 266.1665 -3.07
  271.1697 C18H23O2+ 1 271.1693 1.66
  281.1895 C20H25O+ 1 281.19 -1.62
  299.2002 C20H27O2+ 1 299.2006 -1.08
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  91.0541 96738.9 49
  93.0698 57007.1 29
  95.0853 59261.7 30
  97.0647 18279.8 9
  105.0697 164883.5 83
  107.049 119676.3 60
  107.0854 93746.2 47
  109.0646 236231.2 120
  109.1008 24040.4 12
  111.0803 50742.8 25
  115.0538 42050.9 21
  117.0697 99982.4 50
  119.0853 354153.2 180
  121.0644 43694.6 22
  121.101 72081.9 36
  123.0802 82652.2 42
  128.0616 34673.6 17
  129.0696 191812.9 97
  131.0853 382828.8 194
  133.0645 57385.4 29
  133.101 213856.4 108
  135.0803 195226 99
  135.1167 73548.9 37
  137.0961 49709.4 25
  141.0697 101089.6 51
  143.0853 364854.7 185
  145.0647 40762.2 20
  145.1009 665261.4 338
  147.0802 103551.4 52
  147.1167 136605.9 69
  149.0959 214559.3 109
  149.1321 53515.4 27
  151.1118 15923 8
  153.0704 12797.5 6
  154.0772 15525.2 7
  155.0854 203387.4 103
  157.0645 75035.5 38
  157.1009 376186.8 191
  159.0802 161978.3 82
  159.1166 260350 132
  161.0959 145199 73
  161.1323 64843.8 33
  163.1116 199444.8 101
  165.07 23497.2 11
  166.077 9880 5
  167.0853 151974.8 77
  169.1009 560206.4 285
  171.0802 53758.7 27
  171.1166 876681.1 446
  173.0959 121082.1 61
  173.1322 370636.9 188
  175.1114 178101.5 90
  175.1483 16929.9 8
  177.1271 44472.8 22
  179.0854 65078.3 33
  181.1009 342110.8 174
  183.1166 491362.9 250
  185.0958 321902.8 163
  185.1322 358995 182
  187.1115 269918.3 137
  187.148 51473.4 26
  189.1271 148266.1 75
  191.1431 44179.5 22
  193.101 159550.2 81
  194.1095 12719.5 6
  195.1166 403133.6 205
  197.0956 49738.2 25
  197.1322 478593.5 243
  199.1114 202780.5 103
  199.1478 262986.2 133
  201.127 204288.1 104
  201.1639 35657.3 18
  203.1431 59777.2 30
  206.1083 13457.7 6
  207.1166 485563.4 247
  208.1248 27605.8 14
  209.1322 188212.5 95
  211.1114 160419.9 81
  211.1479 426673.5 217
  213.1271 146944.5 74
  213.1635 322282.5 164
  215.1427 104427.9 53
  219.1165 35538.6 18
  220.1243 24775.7 12
  221.1321 846313.6 430
  222.1399 45752.8 23
  223.1478 1169693.4 595
  225.127 286487.9 145
  225.1635 124139.6 63
  227.1426 109360.9 55
  229.1582 125429 63
  231.174 802310.2 408
  233.1328 20429.9 10
  234.1401 55938.1 28
  235.1478 537370.9 273
  237.1634 272181.3 138
  238.1707 23278.2 11
  239.1427 250597 127
  239.1791 706737.7 359
  241.1584 306853.5 156
  248.1558 106643.3 54
  252.1504 15687.1 7
  253.1584 389783.2 198
  253.1947 188258 95
  255.174 65164.6 33
  257.1897 234529.4 119
  261.1629 27049 13
  263.179 1201572.6 611
  266.1657 38261.6 19
  271.1697 19577 9
  281.1895 1961876.8 999
  299.2002 1307603.8 665
//