ACCESSION: MSBNK-UFZ-UF415004
RECORD_TITLE: Norethisterone / norethindrone; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-00e9-0890000000-5d3b8210450a1c43b119
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.63
  93.0697 C7H9+ 1 93.0699 -1.82
  95.0853 C7H11+ 1 95.0855 -1.92
  97.0648 C6H9O+ 1 97.0648 -0.17
  105.0697 C8H9+ 1 105.0699 -2.01
  107.0489 C7H7O+ 1 107.0491 -1.95
  107.0852 C8H11+ 1 107.0855 -2.67
  109.0646 C7H9O+ 1 109.0648 -2.04
  109.1009 C8H13+ 1 109.1012 -2.54
  111.0804 C7H11O+ 1 111.0804 -0.54
  115.054 C9H7+ 1 115.0542 -1.96
  117.0697 C9H9+ 1 117.0699 -1.25
  119.0853 C9H11+ 1 119.0855 -1.54
  121.0646 C8H9O+ 1 121.0648 -1.18
  121.101 C9H13+ 1 121.1012 -1.57
  123.0803 C8H11O+ 1 123.0804 -0.78
  123.117 C9H15+ 1 123.1168 1.44
  128.0621 C10H8+ 1 128.0621 0.53
  129.0697 C10H9+ 1 129.0699 -1.62
  130.0776 C10H10+ 1 130.0777 -0.46
  131.0853 C10H11+ 1 131.0855 -1.64
  133.0647 C9H9O+ 1 133.0648 -0.57
  133.101 C10H13+ 1 133.1012 -1.32
  135.0803 C9H11O+ 1 135.0804 -1.07
  135.1166 C10H15+ 1 135.1168 -1.36
  137.0959 C9H13O+ 1 137.0961 -1.67
  141.0697 C11H9+ 1 141.0699 -1.41
  143.0853 C11H11+ 1 143.0855 -1.46
  145.0646 C10H9O+ 1 145.0648 -1.24
  145.101 C11H13+ 1 145.1012 -1.51
  147.0803 C10H11O+ 1 147.0804 -1.29
  147.1166 C11H15+ 1 147.1168 -1.35
  149.0959 C10H13O+ 1 149.0961 -1.54
  149.1324 C11H17+ 1 149.1325 -0.48
  151.1113 C10H15O+ 1 151.1117 -2.71
  154.0774 C12H10+ 1 154.0777 -1.86
  155.0853 C12H11+ 1 155.0855 -1.21
  157.0646 C11H9O+ 1 157.0648 -1.12
  157.101 C12H13+ 1 157.1012 -1.28
  159.0803 C11H11O+ 1 159.0804 -1
  159.1167 C12H15+ 1 159.1168 -0.86
  161.0959 C11H13O+ 1 161.0961 -1.15
  161.1321 C12H17+ 1 161.1325 -2.53
  163.1115 C11H15O+ 1 163.1117 -1.2
  165.0699 C13H9+ 1 165.0699 0.27
  167.0853 C13H11+ 1 167.0855 -1.25
  169.101 C13H13+ 1 169.1012 -1.29
  171.08 C12H11O+ 1 171.0804 -2.62
  171.1166 C13H15+ 1 171.1168 -1.42
  173.096 C12H13O+ 1 173.0961 -0.79
  173.1323 C13H17+ 1 173.1325 -1.19
  175.1116 C12H15O+ 1 175.1117 -0.92
  175.1478 C13H19+ 1 175.1481 -1.93
  177.1272 C12H17O+ 1 177.1274 -0.89
  179.0853 C14H11+ 1 179.0855 -1.25
  181.1009 C14H13+ 1 181.1012 -1.38
  183.1166 C14H15+ 1 183.1168 -1.16
  185.0958 C13H13O+ 1 185.0961 -1.32
  185.1322 C14H17+ 1 185.1325 -1.45
  187.1115 C13H15O+ 1 187.1117 -1.36
  187.1481 C14H19+ 1 187.1481 -0.27
  189.1273 C13H17O+ 1 189.1274 -0.68
  191.143 C13H19O+ 1 191.143 -0.02
  192.0931 C15H12+ 1 192.0934 -1.13
  193.101 C15H13+ 1 193.1012 -0.67
  195.1166 C15H15+ 1 195.1168 -1.19
  197.0959 C14H13O+ 1 197.0961 -1.17
  197.1322 C15H17+ 1 197.1325 -1.53
  199.1115 C14H15O+ 1 199.1117 -1.28
  199.1479 C15H19+ 1 199.1481 -1.17
  201.1272 C14H17O+ 1 201.1274 -0.93
  201.1632 C15H21+ 1 201.1638 -2.64
  203.1428 C14H19O+ 1 203.143 -1.33
  205.1018 C16H13+ 1 205.1012 3
  206.1083 C16H14+ 1 206.109 -3.62
  207.1166 C16H15+ 1 207.1168 -1.19
  208.1247 C16H16+ 1 208.1247 0.27
  209.1322 C16H17+ 1 209.1325 -1.28
  211.1116 C15H15O+ 1 211.1117 -0.54
  211.1479 C16H19+ 1 211.1481 -1.3
  213.1271 C15H17O+ 1 213.1274 -1.42
  213.1635 C16H21+ 1 213.1638 -1.25
  215.1428 C15H19O+ 1 215.143 -1.02
  219.1165 C17H15+ 1 219.1168 -1.59
  220.1238 C17H16+ 1 220.1247 -4.03
  221.1321 C17H17+ 1 221.1325 -1.61
  222.1401 C17H18+ 1 222.1403 -0.72
  223.1478 C17H19+ 1 223.1481 -1.55
  225.1271 C16H17O+ 1 225.1274 -1.13
  225.1633 C17H21+ 1 225.1638 -1.98
  227.1426 C16H19O+ 1 227.143 -1.89
  229.1583 C16H21O+ 1 229.1587 -1.64
  231.174 C16H23O+ 1 231.1743 -1.39
  233.1325 C18H17+ 1 233.1325 0.11
  234.14 C18H18+ 1 234.1403 -1.14
  235.1479 C18H19+ 1 235.1481 -1.15
  237.1635 C18H21+ 1 237.1638 -1.23
  238.1712 C18H22+ 1 238.1716 -1.55
  239.1427 C17H19O+ 1 239.143 -1.33
  239.1791 C18H23+ 1 239.1794 -1.56
  241.1584 C17H21O+ 1 241.1587 -1.33
  248.1556 C19H20+ 1 248.156 -1.32
  252.1509 C18H20O+ 1 252.1509 0.28
  253.1584 C18H21O+ 1 253.1587 -1.29
  253.1948 C19H25+ 1 253.1951 -1.14
  255.174 C18H23O+ 1 255.1743 -1.17
  257.1898 C18H25O+ 1 257.19 -0.93
  261.1637 C20H21+ 1 261.1638 -0.16
  263.179 C20H23+ 1 263.1794 -1.68
  266.1668 C19H22O+ 1 266.1665 0.94
  271.1696 C18H23O2+ 1 271.1693 1.33
  281.1896 C20H25O+ 1 281.19 -1.52
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  91.0541 130897 61
  93.0697 63540 29
  95.0853 63084.5 29
  97.0648 19719.5 9
  105.0697 220228.9 102
  107.0489 120146.8 56
  107.0852 99462.1 46
  109.0646 289598.8 135
  109.1009 39165.2 18
  111.0804 72960.8 34
  115.054 59255.7 27
  117.0697 123012.6 57
  119.0853 411899.9 192
  121.0646 66196.6 30
  121.101 92337.1 43
  123.0803 89697.5 41
  123.117 14024.1 6
  128.0621 43750.9 20
  129.0697 220259.5 102
  130.0776 17724.4 8
  131.0853 444294.3 207
  133.0647 69927.5 32
  133.101 243749.2 113
  135.0803 259454.3 121
  135.1166 88959.5 41
  137.0959 47645.1 22
  141.0697 122395 57
  143.0853 458045.8 213
  145.0646 48362.6 22
  145.101 766936 357
  147.0803 142945 66
  147.1166 185693.6 86
  149.0959 226756.8 105
  149.1324 55138.2 25
  151.1113 12477.3 5
  154.0774 16539.8 7
  155.0853 234890.4 109
  157.0646 99074.6 46
  157.101 436893.4 203
  159.0803 178872.7 83
  159.1167 315735.5 147
  161.0959 182062.3 84
  161.1321 65879.9 30
  163.1115 216228.8 100
  165.0699 23389.7 10
  167.0853 191040.1 89
  169.101 637047.3 297
  171.08 51838.8 24
  171.1166 957922.4 446
  173.096 140237.8 65
  173.1323 471796.2 220
  175.1116 200522.5 93
  175.1478 26632.9 12
  177.1272 52496.5 24
  179.0853 76556.8 35
  181.1009 441057.2 205
  183.1166 566489.8 264
  185.0958 405937.4 189
  185.1322 447200 208
  187.1115 303406.2 141
  187.1481 61126.2 28
  189.1273 195753.2 91
  191.143 50722.3 23
  192.0931 15008.3 7
  193.101 175826.1 82
  195.1166 475963.6 222
  197.0959 73754.2 34
  197.1322 535071.6 249
  199.1115 263501.8 122
  199.1479 310703.6 144
  201.1272 216554.4 101
  201.1632 39104.7 18
  203.1428 67077.4 31
  205.1018 25102.8 11
  206.1083 22947.9 10
  207.1166 569993.1 265
  208.1247 33787.8 15
  209.1322 228766.6 106
  211.1116 191158.7 89
  211.1479 491816.7 229
  213.1271 153722.7 71
  213.1635 396459.9 184
  215.1428 118586.8 55
  219.1165 44588.1 20
  220.1238 26824.4 12
  221.1321 1049020.4 489
  222.1401 51231.2 23
  223.1478 1425006.6 664
  225.1271 308607.9 143
  225.1633 140906.5 65
  227.1426 132087.4 61
  229.1583 137393.6 64
  231.174 1004134.1 468
  233.1325 27655.8 12
  234.14 69839.1 32
  235.1479 619655.4 289
  237.1635 339521.3 158
  238.1712 25879.4 12
  239.1427 263172.1 122
  239.1791 783041.9 365
  241.1584 327178.4 152
  248.1556 135732.6 63
  252.1509 22673.4 10
  253.1584 459747.3 214
  253.1948 224557 104
  255.174 80844.6 37
  257.1898 275327.9 128
  261.1637 50299.3 23
  263.179 1377664.8 642
  266.1668 42634.9 19
  271.1696 32799.8 15
  281.1896 2141651.5 999
//