ACCESSION: MSBNK-LCSB-LU042903
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 429
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9085
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9082
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.309 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3148152.46875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0a59-2910000000-3a7f1fb41b16d33b0e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
55.0178 C3H3O+ 1 55.0178 -1.19
55.0542 C4H7+ 1 55.0542 -0.23
65.0385 C5H5+ 1 65.0386 -0.54
67.0542 C5H7+ 1 67.0542 -0.65
69.0698 C5H9+ 1 69.0699 -0.95
71.049 C4H7O+ 1 71.0491 -2.48
77.0387 C6H5+ 1 77.0386 1.2
79.0542 C6H7+ 1 79.0542 -0.37
81.0334 C5H5O+ 1 81.0335 -0.81
81.0699 C6H9+ 1 81.0699 -0.06
83.0491 C5H7O+ 1 83.0491 -0.11
91.0542 C7H7+ 1 91.0542 0.16
93.0699 C7H9+ 1 93.0699 0.12
95.0493 C6H7O+ 1 95.0491 1.23
95.0855 C7H11+ 1 95.0855 0.09
97.0648 C6H9O+ 1 97.0648 0.39
103.0543 C8H7+ 1 103.0542 0.33
105.0699 C8H9+ 1 105.0699 0.33
107.0492 C7H7O+ 1 107.0491 0.13
107.0855 C8H11+ 1 107.0855 -0.1
109.0648 C7H9O+ 1 109.0648 0.27
109.1012 C8H13+ 1 109.1012 -0.02
111.0804 C7H11O+ 1 111.0804 0.06
115.0542 C9H7+ 1 115.0542 -0.16
116.0622 C9H8+ 1 116.0621 0.86
117.0699 C9H9+ 1 117.0699 -0.09
119.0856 C9H11+ 1 119.0855 0.43
121.0647 C8H9O+ 1 121.0648 -0.76
121.1012 C9H13+ 1 121.1012 0.37
123.0804 C8H11O+ 1 123.0804 -0.43
123.1169 C9H15+ 1 123.1168 0.43
127.0754 C7H11O2+ 1 127.0754 0.3
128.0621 C10H8+ 1 128.0621 0.41
129.0699 C10H9+ 1 129.0699 0.2
130.0779 C10H10+ 1 130.0777 1.27
131.0856 C10H11+ 1 131.0855 0.24
133.0647 C9H9O+ 1 133.0648 -0.57
133.1012 C10H13+ 1 133.1012 0.39
135.0804 C9H11O+ 1 135.0804 -0.07
135.1168 C10H15+ 1 135.1168 -0.36
137.0962 C9H13O+ 1 137.0961 0.76
141.0699 C11H9+ 1 141.0699 0.3
142.0777 C11H10+ 1 142.0777 0
143.0856 C11H11+ 1 143.0855 0.23
144.0935 C11H12+ 1 144.0934 0.88
145.0648 C10H9O+ 1 145.0648 -0.2
145.1012 C11H13+ 1 145.1012 0.16
147.0805 C10H11O+ 1 147.0804 0.46
147.1168 C11H15+ 1 147.1168 -0.02
149.0961 C10H13O+ 1 149.0961 0.38
149.1326 C11H17+ 1 149.1325 1.15
151.1118 C10H15O+ 1 151.1117 0.62
153.07 C12H9+ 1 153.0699 0.68
154.0777 C12H10+ 1 154.0777 0.1
155.0855 C12H11+ 1 155.0855 -0.18
156.0934 C12H12+ 1 156.0934 0.23
157.0648 C11H9O+ 1 157.0648 0.3
157.1012 C12H13+ 1 157.1012 0.44
158.1095 C12H14+ 1 158.109 3.07
159.0805 C11H11O+ 1 159.0804 0.63
159.1169 C12H15+ 1 159.1168 0.38
161.096 C11H13O+ 1 161.0961 -0.29
161.1326 C12H17+ 1 161.1325 0.79
163.1117 C11H15O+ 1 163.1117 -0.35
165.0697 C13H9+ 1 165.0699 -0.83
166.0781 C13H10+ 1 166.0777 2.59
167.0855 C13H11+ 1 167.0855 -0.33
168.0933 C13H12+ 1 168.0934 -0.22
169.1013 C13H13+ 1 169.1012 0.61
170.1092 C13H14+ 1 170.109 0.98
171.1168 C13H15+ 1 171.1168 -0.07
172.1251 C13H16+ 1 172.1247 2.87
173.0961 C12H13O+ 1 173.0961 0.28
173.1325 C13H17+ 1 173.1325 0.4
175.1119 C12H15O+ 1 175.1117 0.83
175.1482 C13H19+ 1 175.1481 0.35
177.1276 C12H17O+ 1 177.1274 1.11
179.0853 C14H11+ 1 179.0855 -1.05
180.0935 C14H12+ 1 180.0934 0.75
181.1013 C14H13+ 1 181.1012 0.68
182.1092 C14H14+ 1 182.109 1.2
183.1168 C14H15+ 1 183.1168 -0.12
184.1253 C14H16+ 1 184.1247 3.55
185.0962 C13H13O+ 1 185.0961 0.79
185.1325 C14H17+ 1 185.1325 0.17
187.1119 C13H15O+ 1 187.1117 0.91
187.1481 C14H19+ 1 187.1481 -0.04
189.1273 C13H17O+ 1 189.1274 -0.51
189.1636 C14H21+ 1 189.1638 -0.96
191.0855 C15H11+ 1 191.0855 -0.28
192.0935 C15H12+ 1 192.0934 0.94
193.1014 C15H13+ 1 193.1012 0.96
194.1091 C15H14+ 1 194.109 0.43
195.1169 C15H15+ 1 195.1168 0.29
197.0962 C14H13O+ 1 197.0961 0.77
197.1325 C15H17+ 1 197.1325 0.19
198.1409 C15H18+ 1 198.1403 2.98
199.1119 C14H15O+ 1 199.1117 0.82
199.1482 C15H19+ 1 199.1481 0.39
201.1276 C14H17O+ 1 201.1274 1.01
201.1639 C15H21+ 1 201.1638 0.51
203.1436 C14H19O+ 1 203.143 2.55
205.1012 C16H13+ 1 205.1012 0.07
206.1092 C16H14+ 1 206.109 0.91
207.1169 C16H15+ 1 207.1168 0.34
208.1247 C16H16+ 1 208.1247 0.08
209.1325 C16H17+ 1 209.1325 0.25
211.1122 C15H15O+ 1 211.1117 2.22
211.1483 C16H19+ 1 211.1481 0.58
213.1277 C15H17O+ 1 213.1274 1.31
213.1637 C16H21+ 1 213.1638 -0.16
215.1434 C15H19O+ 1 215.143 1.85
219.1171 C17H15+ 1 219.1168 1.44
221.1326 C17H17+ 1 221.1325 0.65
222.1404 C17H18+ 1 222.1403 0.6
223.1481 C17H19+ 1 223.1481 -0.06
225.1279 C16H17O+ 1 225.1274 2.13
225.1637 C17H21+ 1 225.1638 -0.28
227.1432 C16H19O+ 1 227.143 0.55
229.1588 C16H21O+ 1 229.1587 0.46
231.1744 C16H23O+ 1 231.1743 0.23
233.1327 C18H17+ 1 233.1325 0.95
234.1407 C18H18+ 1 234.1403 1.69
235.1487 C18H19+ 1 235.1481 2.29
237.164 C18H21+ 1 237.1638 0.84
239.1429 C17H19O+ 1 239.143 -0.56
239.1794 C18H23+ 1 239.1794 -0.08
241.1585 C17H21O+ 1 241.1587 -0.76
248.1563 C19H20+ 1 248.156 1.22
253.1588 C18H21O+ 1 253.1587 0.55
253.1955 C19H25+ 1 253.1951 1.54
257.1902 C18H25O+ 1 257.19 0.86
263.1793 C20H23+ 1 263.1794 -0.47
266.1668 C19H22O+ 1 266.1665 1.05
281.1902 C20H25O+ 1 281.19 0.76
299.2006 C20H27O2+ 1 299.2006 0.09
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
53.0386 3433 6
55.0178 13383.2 23
55.0542 18865.8 33
65.0385 2875 5
67.0542 46621.1 82
69.0698 16143.3 28
71.049 6053.4 10
77.0387 2434.7 4
79.0542 83524.4 148
81.0334 9789.8 17
81.0699 119616.7 211
83.0491 245343 434
91.0542 103392.2 183
93.0699 104350.8 184
95.0493 17306.1 30
95.0855 78675.9 139
97.0648 24920.8 44
103.0543 7832.2 13
105.0699 139464.5 247
107.0492 89360.6 158
107.0855 76690.5 135
109.0648 563687.1 999
109.1012 49443.1 87
111.0804 21253.6 37
115.0542 12532.1 22
116.0622 5623.4 9
117.0699 101678.3 180
119.0856 198113.9 351
121.0647 22678.5 40
121.1012 64065.5 113
123.0804 40029.8 70
123.1169 16911.4 29
127.0754 4706.2 8
128.0621 14383.9 25
129.0699 74974.2 132
130.0779 12690 22
131.0856 153894.8 272
133.0647 17318.7 30
133.1012 64137.6 113
135.0804 118723.3 210
135.1168 23071.6 40
137.0962 12518.9 22
141.0699 23483 41
142.0777 12899.3 22
143.0856 114070.2 202
144.0935 7262.6 12
145.0648 9830.4 17
145.1012 164027.6 290
147.0805 24414 43
147.1168 34998.3 62
149.0961 59161.9 104
149.1326 6818.7 12
151.1118 2982.9 5
153.07 4422.9 7
154.0777 6489.3 11
155.0855 40622 71
156.0934 12718.6 22
157.0648 7707.1 13
157.1012 90556.4 160
158.1095 4537.6 8
159.0805 23996 42
159.1169 53096.4 94
161.096 48083.9 85
161.1326 36198.6 64
163.1117 43529.4 77
165.0697 5066.3 8
166.0781 5659.1 10
167.0855 24483.4 43
168.0933 8798.6 15
169.1013 60043.9 106
170.1092 6045.2 10
171.1168 124035.4 219
172.1251 3114.8 5
173.0961 14364 25
173.1325 49509.1 87
175.1119 30164.9 53
175.1482 4189.8 7
177.1276 4047 7
179.0853 15834.7 28
180.0935 6371.5 11
181.1013 38463.6 68
182.1092 3849.3 6
183.1168 42938.4 76
184.1253 3255.8 5
185.0962 13879.2 24
185.1325 52683.4 93
187.1119 14083.5 24
187.1481 12730.1 22
189.1273 13114.2 23
189.1636 3033.2 5
191.0855 2251.5 3
192.0935 5617.3 9
193.1014 17507.3 31
194.1091 5511.9 9
195.1169 31771.9 56
197.0962 4367.9 7
197.1325 32339.3 57
198.1409 2674.2 4
199.1119 11639.3 20
199.1482 13222.4 23
201.1276 13379.9 23
201.1639 4088.1 7
203.1436 4064.2 7
205.1012 3759.2 6
206.1092 6917.8 12
207.1169 22192.1 39
208.1247 6341.2 11
209.1325 12135 21
211.1122 8297.3 14
211.1483 37502.3 66
213.1277 4658.1 8
213.1637 73401.2 130
215.1434 5217.6 9
219.1171 5436.8 9
221.1326 24184 42
222.1404 7209.6 12
223.1481 35926.6 63
225.1279 11731.2 20
225.1637 3634.8 6
227.1432 4949.3 8
229.1588 4827.9 8
231.1744 123362 218
233.1327 4857.4 8
234.1407 3269.8 5
235.1487 13849.6 24
237.164 10263.5 18
239.1429 6517.6 11
239.1794 12073.8 21
241.1585 5864.8 10
248.1563 4372.2 7
253.1588 7862.6 13
253.1955 2615.6 4
257.1902 2958.8 5
263.1793 17830.9 31
266.1668 3607.8 6
281.1902 26245 46
299.2006 52356 92
//
