ACCESSION: MSBNK-UFZ-WANA022013D9F1PH
RECORD_TITLE: Norethindrone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 298.193280072
CH$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min
MS$FOCUSED_ION: BASE_PEAK 299.2009
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27607700
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a59-1920000000-4f7d8664636c83faa2d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -4.07
69.0697 C5H9+ 1 69.0699 -1.96
79.054 C6H7+ 1 79.0542 -2.44
81.0332 C5H5O+ 1 81.0335 -3.08
81.0697 C6H9+ 1 81.0699 -2.53
83.049 C5H7O+ 1 83.0491 -2.24
91.0541 C7H7+ 1 91.0542 -1.89
93.0697 C7H9+ 1 93.0699 -1.87
95.0489 C6H7O+ 1 95.0491 -2.65
95.0854 C7H11+ 1 95.0855 -1.78
97.0646 C6H9O+ 1 97.0648 -2
105.0697 C8H9+ 1 105.0699 -1.88
107.049 C7H7O+ 1 107.0491 -1.7
107.0853 C8H11+ 1 107.0855 -1.85
109.0646 C7H9O+ 1 109.0648 -1.96
109.1009 C8H13+ 1 109.1012 -2.18
111.0802 C7H11O+ 1 111.0804 -1.99
115.0544 C9H7+ 1 115.0542 1.44
117.0697 C9H9+ 1 117.0699 -1.84
119.0853 C9H11+ 1 119.0855 -1.87
121.0645 C8H9O+ 1 121.0648 -2.59
121.1009 C9H13+ 1 121.1012 -1.97
123.0802 C8H11O+ 1 123.0804 -1.94
123.1166 C9H15+ 1 123.1168 -1.45
128.0619 C10H8+ 1 128.0621 -0.82
129.0697 C10H9+ 1 129.0699 -1.76
130.0776 C10H10+ 1 130.0777 -0.57
131.0853 C10H11+ 1 131.0855 -1.95
133.0645 C9H9O+ 1 133.0648 -2.32
133.1009 C10H13+ 1 133.1012 -1.81
135.0802 C9H11O+ 1 135.0804 -1.83
135.1166 C10H15+ 1 135.1168 -1.9
137.0957 C9H13O+ 1 137.0961 -2.59
141.0698 C11H9+ 1 141.0699 -0.35
142.0776 C11H10+ 1 142.0777 -0.56
143.0853 C11H11+ 1 143.0855 -1.84
144.0929 C11H12+ 1 144.0934 -3.42
145.1009 C11H13+ 1 145.1012 -1.71
147.0802 C10H11O+ 1 147.0804 -1.95
147.1165 C11H15+ 1 147.1168 -2.32
149.0958 C10H13O+ 1 149.0961 -2.13
149.1323 C11H17+ 1 149.1325 -1.37
155.0853 C12H11+ 1 155.0855 -1.76
156.093 C12H12+ 1 156.0934 -1.95
157.0645 C11H9O+ 1 157.0648 -2.09
157.101 C12H13+ 1 157.1012 -1.37
158.1086 C12H14+ 1 158.109 -2.62
159.0802 C11H11O+ 1 159.0804 -1.69
159.1165 C12H15+ 1 159.1168 -1.94
161.0958 C11H13O+ 1 161.0961 -1.68
161.1322 C12H17+ 1 161.1325 -1.64
163.1114 C11H15O+ 1 163.1117 -2.14
166.077 C13H10+ 1 166.0777 -4.1
167.0855 C13H11+ 1 167.0855 0.03
169.1009 C13H13+ 1 169.1012 -1.68
170.1085 C13H14+ 1 170.109 -2.74
171.1165 C13H15+ 1 171.1168 -1.65
172.1242 C13H16+ 1 172.1247 -2.69
173.0959 C12H13O+ 1 173.0961 -1.04
173.1323 C13H17+ 1 173.1325 -1.26
175.1115 C12H15O+ 1 175.1117 -1.36
177.1276 C12H17O+ 1 177.1274 1
179.0848 C14H11+ 1 179.0855 -3.83
180.0934 C14H12+ 1 180.0934 0.52
181.101 C14H13+ 1 181.1012 -0.91
182.109 C14H14+ 1 182.109 0.2
183.1165 C14H15+ 1 183.1168 -1.63
185.0959 C13H13O+ 1 185.0961 -1.13
185.1322 C14H17+ 1 185.1325 -1.42
187.1113 C13H15O+ 1 187.1117 -2.23
187.1478 C14H19+ 1 187.1481 -1.63
188.1188 C13H16O+ 1 188.1196 -4.24
189.1272 C13H17O+ 1 189.1274 -1.06
192.0935 C15H12+ 1 192.0934 0.77
193.1009 C15H13+ 1 193.1012 -1.68
194.1091 C15H14+ 1 194.109 0.39
195.1164 C15H15+ 1 195.1168 -2.18
197.0954 C14H13O+ 1 197.0961 -3.49
197.1321 C15H17+ 1 197.1325 -1.67
199.1117 C14H15O+ 1 199.1117 -0.37
199.1477 C15H19+ 1 199.1481 -2.25
201.1271 C14H17O+ 1 201.1274 -1.63
201.1637 C15H21+ 1 201.1638 -0.31
203.1426 C14H19O+ 1 203.143 -2.11
206.1088 C16H14+ 1 206.109 -1.21
207.1167 C16H15+ 1 207.1168 -0.82
208.1245 C16H16+ 1 208.1247 -0.51
209.1323 C16H17+ 1 209.1325 -0.71
211.1114 C15H15O+ 1 211.1117 -1.58
211.1479 C16H19+ 1 211.1481 -1.19
213.1272 C15H17O+ 1 213.1274 -0.97
213.1635 C16H21+ 1 213.1638 -1.37
215.1423 C15H19O+ 1 215.143 -3.5
219.1164 C17H15+ 1 219.1168 -1.91
221.1322 C17H17+ 1 221.1325 -1.39
222.1409 C17H18+ 1 222.1403 2.54
223.1477 C17H19+ 1 223.1481 -1.77
225.1273 C16H17O+ 1 225.1274 -0.41
225.1633 C17H21+ 1 225.1638 -2.21
227.1426 C16H19O+ 1 227.143 -1.87
229.158 C16H21O+ 1 229.1587 -3.1
231.1739 C16H23O+ 1 231.1743 -1.74
234.1394 C18H18+ 1 234.1403 -4.02
235.1475 C18H19+ 1 235.1481 -2.76
237.163 C18H21+ 1 237.1638 -3.37
239.1426 C17H19O+ 1 239.143 -1.82
239.1788 C18H23+ 1 239.1794 -2.75
241.158 C17H21O+ 1 241.1587 -2.73
248.1559 C19H20+ 1 248.156 -0.18
252.1511 C18H20O+ 1 252.1509 1.03
253.1577 C18H21O+ 1 253.1587 -3.72
263.179 C20H23+ 1 263.1794 -1.58
266.1665 C19H22O+ 1 266.1665 -0.07
281.1895 C20H25O+ 1 281.19 -1.89
299.2 C20H27O2+ 1 299.2006 -1.78
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
67.054 25683 46
69.0697 7773.8 14
79.054 59034.4 107
81.0332 5645.5 10
81.0697 80490 146
83.049 197350 358
91.0541 82989.5 150
93.0697 101671.4 184
95.0489 6631.9 12
95.0854 69861.1 127
97.0646 22118.8 40
105.0697 128540.1 233
107.049 68936.4 125
107.0853 72682.7 132
109.0646 549222.6 999
109.1009 52524.9 95
111.0802 21425.2 38
115.0544 7143.8 12
117.0697 90182.2 164
119.0853 182713.8 332
121.0645 25667.7 46
121.1009 68378 124
123.0802 38938.8 70
123.1166 19400.2 35
128.0619 4076.4 7
129.0697 52204.4 94
130.0776 6429.9 11
131.0853 140865.9 256
133.0645 13869.2 25
133.1009 70956.5 129
135.0802 108458 197
135.1166 25132.9 45
137.0957 16195.4 29
141.0698 14655.9 26
142.0776 6758.4 12
143.0853 107510.4 195
144.0929 5486.8 9
145.1009 173537.3 315
147.0802 28373.6 51
147.1165 33955.8 61
149.0958 78953.6 143
149.1323 8900 16
155.0853 30369.3 55
156.093 11392.7 20
157.0645 4971.2 9
157.101 89587.9 162
158.1086 5067.7 9
159.0802 22365.9 40
159.1165 64326.1 117
161.0958 58529.2 106
161.1322 40799.2 74
163.1114 62172.8 113
166.077 2643.9 4
167.0855 10788.9 19
169.1009 63945.8 116
170.1085 4016.5 7
171.1165 145156 264
172.1242 5730.4 10
173.0959 12844.6 23
173.1323 79085.3 143
175.1115 35496.6 64
177.1276 6930.6 12
179.0848 9983.4 18
180.0934 3505.7 6
181.101 32717.8 59
182.109 6375.5 11
183.1165 39665.8 72
185.0959 17927.9 32
185.1322 58653 106
187.1113 18778.2 34
187.1478 13781 25
188.1188 4018.6 7
189.1272 14635.6 26
192.0935 3998 7
193.1009 11971.4 21
194.1091 3688.5 6
195.1164 24952.3 45
197.0954 3946.8 7
197.1321 29207.5 53
199.1117 11870 21
199.1477 19351.9 35
201.1271 16956.7 30
201.1637 4142.5 7
203.1426 6299.5 11
206.1088 4825 8
207.1167 22594.7 41
208.1245 8081.9 14
209.1323 15113.1 27
211.1114 9212.7 16
211.1479 46471.1 84
213.1272 6546.7 11
213.1635 85279.4 155
215.1423 6481.9 11
219.1164 3134.1 5
221.1322 30892.3 56
222.1409 3522.7 6
223.1477 46318.9 84
225.1273 9506.7 17
225.1633 6015.9 10
227.1426 5542 10
229.158 7721 14
231.1739 200338.6 364
234.1394 3898.4 7
235.1475 20868.1 37
237.163 10458.9 19
239.1426 7109.2 12
239.1788 10456.6 19
241.158 7865.6 14
248.1559 6286.1 11
252.1511 3370.1 6
253.1577 13675.8 24
263.179 27648.8 50
266.1665 6219.6 11
281.1895 41489.2 75
299.2 87638.7 159
//
