ACCESSION: MSBNK-UFZ-UF415002
RECORD_TITLE: Norethisterone / norethindrone; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a5c-3900000000-4b2a5d95e4b6d50f16fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.054 C6H7+ 1 79.0542 -2.42
  81.0697 C6H9+ 1 81.0699 -2.48
  83.0489 C5H7O+ 1 83.0491 -2.45
  91.054 C7H7+ 1 91.0542 -2.39
  93.0697 C7H9+ 1 93.0699 -2.32
  95.0489 C6H7O+ 1 95.0491 -2.31
  95.0853 C7H11+ 1 95.0855 -2.24
  97.0646 C6H9O+ 1 97.0648 -2.14
  105.0696 C8H9+ 1 105.0699 -2.3
  107.0489 C7H7O+ 1 107.0491 -2.02
  107.0853 C8H11+ 1 107.0855 -2.24
  109.0645 C7H9O+ 1 109.0648 -2.32
  109.1009 C8H13+ 1 109.1012 -2.47
  111.0799 C7H11O+ 1 111.0804 -4.53
  115.054 C9H7+ 1 115.0542 -1.89
  117.0696 C9H9+ 1 117.0699 -2.04
  119.0853 C9H11+ 1 119.0855 -1.92
  121.0644 C8H9O+ 1 121.0648 -2.95
  121.1009 C9H13+ 1 121.1012 -2.01
  123.0802 C8H11O+ 1 123.0804 -2.02
  123.1164 C9H15+ 1 123.1168 -3.64
  128.0618 C10H8+ 1 128.0621 -1.73
  129.0696 C10H9+ 1 129.0699 -1.98
  130.0775 C10H10+ 1 130.0777 -1.4
  131.0853 C10H11+ 1 131.0855 -1.99
  133.0648 C9H9O+ 1 133.0648 0.12
  133.101 C10H13+ 1 133.1012 -1.09
  135.0803 C9H11O+ 1 135.0804 -1.29
  135.1165 C10H15+ 1 135.1168 -2.26
  137.0955 C9H13O+ 1 137.0961 -4.34
  141.0696 C11H9+ 1 141.0699 -2.06
  143.0853 C11H11+ 1 143.0855 -1.78
  144.093 C11H12+ 1 144.0934 -2.33
  145.1009 C11H13+ 1 145.1012 -1.72
  147.0801 C10H11O+ 1 147.0804 -2.12
  147.1162 C11H15+ 1 147.1168 -4.04
  149.096 C10H13O+ 1 149.0961 -0.72
  153.0696 C12H9+ 1 153.0699 -1.93
  154.0776 C12H10+ 1 154.0777 -0.97
  155.0853 C12H11+ 1 155.0855 -1.21
  156.093 C12H12+ 1 156.0934 -2.32
  157.1009 C12H13+ 1 157.1012 -1.76
  159.08 C11H11O+ 1 159.0804 -2.91
  159.1166 C12H15+ 1 159.1168 -1.15
  161.0959 C11H13O+ 1 161.0961 -1.05
  161.1323 C12H17+ 1 161.1325 -1.2
  163.1115 C11H15O+ 1 163.1117 -1.29
  165.0697 C13H9+ 1 165.0699 -1.21
  166.0774 C13H10+ 1 166.0777 -1.6
  167.0853 C13H11+ 1 167.0855 -1.62
  169.1008 C13H13+ 1 169.1012 -2.28
  171.1166 C13H15+ 1 171.1168 -1.6
  173.0959 C12H13O+ 1 173.0961 -1.05
  173.1323 C13H17+ 1 173.1325 -1.02
  175.1115 C12H15O+ 1 175.1117 -1.62
  179.0852 C14H11+ 1 179.0855 -1.59
  181.101 C14H13+ 1 181.1012 -1.04
  182.1086 C14H14+ 1 182.109 -1.98
  183.1165 C14H15+ 1 183.1168 -1.66
  185.1321 C14H17+ 1 185.1325 -1.78
  187.1115 C13H15O+ 1 187.1117 -1.44
  187.1478 C14H19+ 1 187.1481 -1.73
  192.0933 C15H12+ 1 192.0934 -0.42
  193.101 C15H13+ 1 193.1012 -1.15
  194.1092 C15H14+ 1 194.109 0.8
  195.116 C15H15+ 1 195.1168 -4.16
  197.1318 C15H17+ 1 197.1325 -3.46
  201.1271 C14H17O+ 1 201.1274 -1.38
  205.1009 C16H13+ 1 205.1012 -1.24
  207.1164 C16H15+ 1 207.1168 -2
  209.1317 C16H17+ 1 209.1325 -3.83
  213.1639 C16H21+ 1 213.1638 0.4
  219.1175 C17H15+ 1 219.1168 3
  231.1739 C16H23O+ 1 231.1743 -2.12
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  79.054 507867.2 365
  81.0697 405164 291
  83.0489 545893.4 392
  91.054 816093.1 586
  93.0697 340443.4 244
  95.0489 39931.3 28
  95.0853 127755.7 91
  97.0646 29837.6 21
  105.0696 592999.8 426
  107.0489 200744.1 144
  107.0853 127844.4 91
  109.0645 1389897.5 999
  109.1009 101258.1 72
  111.0799 11681.1 8
  115.054 200741 144
  117.0696 354911.2 255
  119.0853 348028.3 250
  121.0644 43848.7 31
  121.1009 110731.8 79
  123.0802 71981.6 51
  123.1164 14291.9 10
  128.0618 194168.9 139
  129.0696 280431.8 201
  130.0775 91294.8 65
  131.0853 301252.8 216
  133.0648 41680.4 29
  133.101 83632.7 60
  135.0803 195421.4 140
  135.1165 26193 18
  137.0955 9074.3 6
  141.0696 143281.7 102
  143.0853 238684.3 171
  144.093 27632.5 19
  145.1009 178406.8 128
  147.0801 48750.3 35
  147.1162 18767 13
  149.096 49208.7 35
  153.0696 41488.1 29
  154.0776 51014.6 36
  155.0853 134225.5 96
  156.093 87381.7 62
  157.1009 129949 93
  159.08 22453.6 16
  159.1166 45896.3 32
  161.0959 83856.3 60
  161.1323 30426.5 21
  163.1115 17360.7 12
  165.0697 47621.1 34
  166.0774 28802.7 20
  167.0853 60191.8 43
  169.1008 90630.1 65
  171.1166 80543.2 57
  173.0959 6671.4 4
  173.1323 24864.4 17
  175.1115 28096.5 20
  179.0852 37219.3 26
  181.101 37090.7 26
  182.1086 18795.9 13
  183.1165 30680.2 22
  185.1321 23136.9 16
  187.1115 9267.1 6
  187.1478 9325.6 6
  192.0933 22987.6 16
  193.101 29119.8 20
  194.1092 10570.6 7
  195.116 23139.2 16
  197.1318 13791.1 9
  201.1271 14600.6 10
  205.1009 16999.1 12
  207.1164 18244.7 13
  209.1317 10496.9 7
  213.1639 11629.7 8
  219.1175 10574.2 7
  231.1739 10831.4 7
//