ACCESSION: MSBNK-Athens_Univ-AU279805
RECORD_TITLE: Norethindrone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2798
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$EXACT_MASS: 298.1932801
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.387 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 299.2005
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004l-0900000000-fad8d9a5edf914650cc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.33
116.0595 C9H8+ 1 116.0621 -21.89
117.0694 C9H9+ 1 117.0699 -4.34
118.0721 C8[13]CH9+ 1 118.0738 -14.26
119.0848 C9H11+ 1 119.0855 -5.75
120.088 C8[13]CH11+ 1 120.0894 -11.85
121.0636 C8H9O+ 1 121.0648 -10.05
121.1009 C9H13+ 1 121.1012 -1.99
123.0799 C8H11O+ 1 123.0804 -4.56
126.046 C10H6+ 1 126.0464 -3.1
127.0536 C10H7+ 1 127.0542 -5.18
128.0611 C10H8+ 1 128.0621 -7.46
129.0684 C10H9+ 1 129.0699 -11.54
130.0755 C10H10+ 1 130.0777 -17.01
131.0484 C9H7O+ 1 131.0491 -5.61
131.0845 C10H11+ 1 131.0855 -8.1
132.0559 C9H8O+ 1 132.057 -8.35
132.0884 C9[13]CH11+ 1 132.0894 -7.88
133.0641 C9H9O+ 1 133.0648 -5.15
133.1002 C10H13+ 1 133.1012 -7.7
134.07 C9H10O+ 1 134.0726 -19.47
135.0791 C9H11O+ 1 135.0804 -10.07
135.1166 C10H15+ 1 135.1168 -1.62
136.0827 C8[13]CH11O+ 1 136.0843 -11.74
137.0931 C9H13O+ 1 137.0961 -21.81
141.0686 C11H9+ 1 141.0699 -9.4
142.076 C11H10+ 1 142.0777 -12.33
143.0842 C11H11+ 1 143.0855 -9.1
144.0565 C10H8O+ 1 144.057 -3.52
144.0902 C11H12+ 1 144.0934 -21.89
145.0642 C10H9O+ 1 145.0648 -4.34
145.1002 C11H13+ 1 145.1012 -6.62
146.0706 C10H10O+ 1 146.0726 -13.57
146.1032 C10[13]CH13+ 1 146.1051 -12.83
147.0789 C10H11O+ 1 147.0804 -10.28
147.116 C11H15+ 1 147.1168 -5.5
148.086 C10H12O+ 1 148.0883 -15.11
149.095 C10H13O+ 1 149.0961 -7.31
152.0607 C12H8+ 1 152.0621 -8.68
153.0687 C12H9+ 1 153.0699 -7.49
154.0757 C12H10+ 1 154.0777 -13.2
155.0838 C12H11+ 1 155.0855 -11.19
156.0917 C12H12+ 1 156.0934 -10.46
157.0637 C11H9O+ 1 157.0648 -6.94
157.0995 C12H13+ 1 157.1012 -10.72
158.07 C11H10O+ 1 158.0726 -16.63
158.1065 C12H14+ 1 158.109 -15.68
159.0792 C11H11O+ 1 159.0804 -8
159.1156 C12H15+ 1 159.1168 -8
160.0874 C11H12O+ 1 160.0883 -5.18
160.1174 C11[13]CH15+ 1 160.1207 -20.5
161.0945 C11H13O+ 1 161.0961 -9.73
161.1317 C12H17+ 1 161.1325 -4.76
162.1007 C11H14O+ 1 162.1039 -19.89
163.1108 C11H15O+ 1 163.1117 -6.03
165.0686 C13H9+ 1 165.0699 -7.49
166.0755 C13H10+ 1 166.0777 -13.39
167.0838 C13H11+ 1 167.0855 -10.34
168.0902 C13H12+ 1 168.0934 -18.7
169.064 C12H9O+ 1 169.0648 -4.58
169.0997 C13H13+ 1 169.1012 -8.87
170.1064 C13H14+ 1 170.109 -15.32
171.0793 C12H11O+ 1 171.0804 -6.56
171.1157 C13H15+ 1 171.1168 -6.3
172.1193 C12[13]CH15+ 1 172.1207 -8.6
173.0954 C12H13O+ 1 173.0961 -3.93
173.1299 C13H17+ 1 173.1325 -14.61
174.1039 C12H14O+ 1 174.1039 -0.37
175.1119 C12H15O+ 1 175.1117 1.18
178.076 C14H10+ 1 178.0777 -9.8
179.0839 C14H11+ 1 179.0855 -9.24
180.0908 C14H12+ 1 180.0934 -14.1
181.0996 C14H13+ 1 181.1012 -8.63
182.0741 C13H10O+ 1 182.0726 8.3
182.1058 C14H14+ 1 182.109 -17.56
183.0795 C13H11O+ 1 183.0804 -5.23
183.1158 C14H15+ 1 183.1168 -5.35
184.1206 C13[13]CH15+ 1 184.1207 -0.79
185.0952 C13H13O+ 1 185.0961 -4.92
185.1306 C14H17+ 1 185.1325 -10.24
187.1101 C13H15O+ 1 187.1117 -8.96
187.1487 C14H19+ 1 187.1481 2.89
188.1171 C13H16O+ 1 188.1196 -13.25
189.0694 C15H9+ 1 189.0699 -2.51
189.1276 C13H17O+ 1 189.1274 1.19
190.0757 C15H10+ 1 190.0777 -10.64
191.0838 C15H11+ 1 191.0855 -8.79
192.0925 C15H12+ 1 192.0934 -4.67
193.0996 C15H13+ 1 193.1012 -8.05
194.1058 C14[13]CH13+ 1 194.1051 3.56
195.0772 C14H11O+ 1 195.0804 -16.52
195.1138 C15H15+ 1 195.1168 -15.5
196.1235 C15H16+ 1 196.1247 -5.83
197.0937 C14H13O+ 1 197.0961 -12.2
197.1307 C15H17+ 1 197.1325 -9.04
198.0997 C14H14O+ 1 198.1039 -21.13
198.141 C15H18+ 1 198.1403 3.32
199.1111 C14H15O+ 1 199.1117 -3.35
201.127 C14H17O+ 1 201.1274 -2.16
202.1328 C14H18O+ 1 202.1352 -11.96
203.083 C16H11+ 1 203.0855 -12.62
204.0931 C16H12+ 1 204.0934 -1.34
205.1001 C16H13+ 1 205.1012 -5.23
206.1063 C16H14+ 1 206.109 -12.97
207.1152 C16H15+ 1 207.1168 -7.81
208.1211 C16H16+ 1 208.1247 -17.1
209.1296 C16H17+ 1 209.1325 -13.95
210.138 C16H18+ 1 210.1403 -10.84
211.1085 C15H15O+ 1 211.1117 -15.32
211.1475 C16H19+ 1 211.1481 -3
213.161 C16H21+ 1 213.1638 -13.21
218.1095 C17H14+ 1 218.109 2.19
219.1157 C17H15+ 1 219.1168 -4.95
220.1224 C17H16+ 1 220.1247 -10.29
221.1304 C17H17+ 1 221.1325 -9.31
223.1125 C16H15O+ 1 223.1117 3.29
223.1463 C17H19+ 1 223.1481 -8.19
231.1737 C16H23O+ 1 231.1743 -2.99
233.132 C18H17+ 1 233.1325 -1.92
247.1434 C19H19+ 1 247.1481 -19.26
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
115.0537 15380 490
116.0595 3908 124
117.0694 7784 248
118.0721 892 28
119.0848 7224 230
120.088 888 28
121.0636 1316 41
121.1009 1504 47
123.0799 1760 56
126.046 432 13
127.0536 2004 63
128.0611 31304 999
129.0684 24360 777
130.0755 8504 271
131.0484 1084 34
131.0845 13600 434
132.0559 876 27
132.0884 1808 57
133.0641 3296 105
133.1002 3532 112
134.07 784 25
135.0791 8960 285
135.1166 636 20
136.0827 976 31
137.0931 384 12
141.0686 19648 627
142.076 13424 428
143.0842 15728 501
144.0565 816 26
144.0902 3360 107
145.0642 3920 125
145.1002 8200 261
146.0706 1952 62
146.1032 904 28
147.0789 2980 95
147.116 1164 37
148.086 1024 32
149.095 3012 96
152.0607 3016 96
153.0687 7080 225
154.0757 5992 191
155.0838 10856 346
156.0917 7016 223
157.0637 1280 40
157.0995 6596 210
158.07 756 24
158.1065 1660 52
159.0792 1852 59
159.1156 2292 73
160.0874 764 24
160.1174 332 10
161.0945 5452 173
161.1317 1896 60
162.1007 1080 34
163.1108 1056 33
165.0686 7948 253
166.0755 3784 120
167.0838 5844 186
168.0902 3244 103
169.064 644 20
169.0997 5288 168
170.1064 1828 58
171.0793 456 14
171.1157 4876 155
172.1193 1128 35
173.0954 768 24
173.1299 1492 47
174.1039 480 15
175.1119 1508 48
178.076 4268 136
179.0839 5300 169
180.0908 1944 62
181.0996 4508 143
182.0741 308 9
182.1058 1900 60
183.0795 488 15
183.1158 1944 62
184.1206 300 9
185.0952 592 18
185.1306 1500 47
187.1101 680 21
187.1487 432 13
188.1171 1036 33
189.0694 324 10
189.1276 560 17
190.0757 656 20
191.0838 2108 67
192.0925 2692 85
193.0996 3492 111
194.1058 964 30
195.0772 372 11
195.1138 2000 63
196.1235 808 25
197.0937 300 9
197.1307 920 29
198.0997 456 14
198.141 468 14
199.1111 396 12
201.127 604 19
202.1328 1092 34
203.083 736 23
204.0931 824 26
205.1001 2040 65
206.1063 1348 43
207.1152 1720 54
208.1211 900 28
209.1296 808 25
210.138 316 10
211.1085 320 10
211.1475 692 22
213.161 612 19
218.1095 448 14
219.1157 740 23
220.1224 520 16
221.1304 448 14
223.1125 444 14
223.1463 424 13
231.1737 408 13
233.132 392 12
247.1434 304 9
//
