ACCESSION: MSBNK-UFZ-WANA022011C9CFPH
RECORD_TITLE: Norethindrone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-0532-1950000000-a145b4a56eb515df1ab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.41
79.054 C6H7+ 1 79.0542 -2.83
81.0697 C6H9+ 1 81.0699 -2.53
83.0489 C5H7O+ 1 83.0491 -2.61
91.054 C7H7+ 1 91.0542 -2.48
93.0697 C7H9+ 1 93.0699 -2.04
95.049 C6H7O+ 1 95.0491 -0.97
95.0853 C7H11+ 1 95.0855 -2.34
97.0646 C6H9O+ 1 97.0648 -2
105.0697 C8H9+ 1 105.0699 -2.1
107.0489 C7H7O+ 1 107.0491 -1.92
107.0853 C8H11+ 1 107.0855 -1.93
109.0645 C7H9O+ 1 109.0648 -2.31
109.1009 C8H13+ 1 109.1012 -2.46
111.0802 C7H11O+ 1 111.0804 -1.99
115.0546 C9H7+ 1 115.0542 3.16
117.0696 C9H9+ 1 117.0699 -1.97
119.0853 C9H11+ 1 119.0855 -2
121.0644 C8H9O+ 1 121.0648 -3.03
121.1009 C9H13+ 1 121.1012 -2.16
123.0802 C8H11O+ 1 123.0804 -2.24
123.1167 C9H15+ 1 123.1168 -1.08
129.0697 C10H9+ 1 129.0699 -1.76
131.0853 C10H11+ 1 131.0855 -2.07
133.0645 C9H9O+ 1 133.0648 -1.97
133.1009 C10H13+ 1 133.1012 -1.92
135.0801 C9H11O+ 1 135.0804 -2.17
135.1166 C10H15+ 1 135.1168 -1.9
137.0959 C9H13O+ 1 137.0961 -1.48
141.0694 C11H9+ 1 141.0699 -3.16
143.0852 C11H11+ 1 143.0855 -1.95
145.1009 C11H13+ 1 145.1012 -2.03
147.08 C10H11O+ 1 147.0804 -2.67
147.1165 C11H15+ 1 147.1168 -2.32
149.0958 C10H13O+ 1 149.0961 -2.13
149.1322 C11H17+ 1 149.1325 -1.57
151.1111 C10H15O+ 1 151.1117 -3.93
155.0853 C12H11+ 1 155.0855 -1.47
157.0644 C11H9O+ 1 157.0648 -2.57
157.1009 C12H13+ 1 157.1012 -1.46
159.0801 C11H11O+ 1 159.0804 -2.36
159.1165 C12H15+ 1 159.1168 -2.32
161.0958 C11H13O+ 1 161.0961 -1.78
161.1323 C12H17+ 1 161.1325 -1.26
163.1114 C11H15O+ 1 163.1117 -2.14
167.0855 C13H11+ 1 167.0855 0.03
169.1008 C13H13+ 1 169.1012 -2.4
171.1165 C13H15+ 1 171.1168 -1.82
173.0958 C12H13O+ 1 173.0961 -1.57
173.1321 C13H17+ 1 173.1325 -2.06
175.1114 C12H15O+ 1 175.1117 -2.23
177.1268 C12H17O+ 1 177.1274 -3.31
181.1009 C14H13+ 1 181.1012 -1.41
183.1165 C14H15+ 1 183.1168 -2.04
185.0957 C13H13O+ 1 185.0961 -1.95
185.1322 C14H17+ 1 185.1325 -1.5
187.1115 C13H15O+ 1 187.1117 -1.17
187.148 C14H19+ 1 187.1481 -0.89
189.1271 C13H17O+ 1 189.1274 -1.46
193.1011 C15H13+ 1 193.1012 -0.57
195.1164 C15H15+ 1 195.1168 -2.1
197.0964 C14H13O+ 1 197.0961 1.31
197.1322 C15H17+ 1 197.1325 -1.44
199.1113 C14H15O+ 1 199.1117 -1.97
199.1476 C15H19+ 1 199.1481 -2.71
201.1268 C14H17O+ 1 201.1274 -3
203.1429 C14H19O+ 1 203.143 -0.76
207.1164 C16H15+ 1 207.1168 -2.22
208.1245 C16H16+ 1 208.1247 -0.8
209.1319 C16H17+ 1 209.1325 -2.68
211.1116 C15H15O+ 1 211.1117 -0.72
211.1479 C16H19+ 1 211.1481 -1.19
213.1266 C15H17O+ 1 213.1274 -3.69
213.1634 C16H21+ 1 213.1638 -1.66
215.1425 C15H19O+ 1 215.143 -2.43
221.132 C17H17+ 1 221.1325 -2.22
222.1397 C17H18+ 1 222.1403 -2.54
223.1478 C17H19+ 1 223.1481 -1.63
225.1269 C16H17O+ 1 225.1274 -2.24
225.1627 C17H21+ 1 225.1638 -4.92
227.1431 C16H19O+ 1 227.143 0.35
229.1584 C16H21O+ 1 229.1587 -1.44
231.1739 C16H23O+ 1 231.1743 -2
233.1326 C18H17+ 1 233.1325 0.4
235.1477 C18H19+ 1 235.1481 -1.79
237.1632 C18H21+ 1 237.1638 -2.34
239.1427 C17H19O+ 1 239.143 -1.24
239.179 C18H23+ 1 239.1794 -1.98
241.1585 C17H21O+ 1 241.1587 -0.96
248.1548 C19H20+ 1 248.156 -4.67
253.1584 C18H21O+ 1 253.1587 -1.25
253.1953 C19H25+ 1 253.1951 0.7
255.1736 C18H23O+ 1 255.1743 -2.84
257.1894 C18H25O+ 1 257.19 -2.45
263.179 C20H23+ 1 263.1794 -1.58
266.1665 C19H22O+ 1 266.1665 0.04
281.1895 C20H25O+ 1 281.19 -1.78
299.2 C20H27O2+ 1 299.2006 -1.98
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
67.0539 26049.1 26
79.054 47799.7 48
81.0697 95057.4 96
83.0489 221074.5 223
91.054 51924.5 52
93.0697 96789.1 97
95.049 12027.2 12
95.0853 92547.1 93
97.0646 32265.6 32
105.0697 117222.6 118
107.0489 82334.6 83
107.0853 83041.4 84
109.0645 636264.6 644
109.1009 52099.5 52
111.0802 42356.3 42
115.0546 6772.1 6
117.0696 78184 79
119.0853 226975.2 229
121.0644 29167.9 29
121.1009 69003.6 69
123.0802 63760.5 64
123.1167 24803.6 25
129.0697 51483.4 52
131.0853 173436 175
133.0645 24366.8 24
133.1009 105609.6 106
135.0801 154981.8 156
135.1166 42573.4 43
137.0959 20847.6 21
141.0694 15887.1 16
143.0852 123797.8 125
145.1009 269075.3 272
147.08 51316 51
147.1165 69806.7 70
149.0958 121928.7 123
149.1322 13470.2 13
151.1111 8586.8 8
155.0853 36530.5 36
157.0644 12275.7 12
157.1009 128342.5 129
159.0801 41440.8 41
159.1165 91264.6 92
161.0958 89815.5 90
161.1323 39574 40
163.1114 106694.9 108
167.0855 18403 18
169.1008 98166.7 99
171.1165 234622 237
173.0958 34419.1 34
173.1321 140941.7 142
175.1114 67289.6 68
177.1268 8911.7 9
181.1009 47604.8 48
183.1165 85059.5 86
185.0957 41951.7 42
185.1322 118365.6 119
187.1115 43745.2 44
187.148 19581.6 19
189.1271 47841.4 48
193.1011 17534.3 17
195.1164 52681.1 53
197.0964 8546.2 8
197.1322 52625.5 53
199.1113 26122 26
199.1476 60567.5 61
201.1268 37625.7 38
203.1429 17802.2 18
207.1164 45165.4 45
208.1245 7687.2 7
209.1319 28852.1 29
211.1116 18151.2 18
211.1479 102329.9 103
213.1266 29132.1 29
213.1634 158943.9 160
215.1425 15258.5 15
221.132 76995.8 77
222.1397 12306.4 12
223.1478 119439.6 120
225.1269 25250.1 25
225.1627 11115.6 11
227.1431 13983.5 14
229.1584 26471.1 26
231.1739 531211.4 537
233.1326 5535.9 5
235.1477 51169.8 51
237.1632 37183.9 37
239.1427 23441.9 23
239.179 46396.1 46
241.1585 26413.3 26
248.1548 9521.6 9
253.1584 48299 48
253.1953 14710.3 14
255.1736 11806.2 11
257.1894 17442.8 17
263.179 103201.8 104
266.1665 6771.1 6
281.1895 217924.2 220
299.2 986812.6 999
//
