ACCESSION: MSBNK-LCSB-LU042905
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 75; 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 9061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9058
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3940063.3125
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: splash10-0apl-6900000000-28e108bbbcff5fb08617
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.68
53.0023 C3HO+ 1 53.0022 2.13
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.75
55.0543 C4H7+ 1 55.0542 0.46
57.0336 C3H5O+ 1 57.0335 1.42
65.0386 C5H5+ 1 65.0386 0.4
66.0465 C5H6+ 1 66.0464 1.02
67.0542 C5H7+ 1 67.0542 -0.08
69.0335 C4H5O+ 1 69.0335 0.17
69.0699 C5H9+ 1 69.0699 -0.17
71.0491 C4H7O+ 1 71.0491 -1.08
77.0387 C6H5+ 1 77.0386 1
79.0542 C6H7+ 1 79.0542 0.21
81.0335 C5H5O+ 1 81.0335 0.7
81.0699 C6H9+ 1 81.0699 0.6
83.0492 C5H7O+ 1 83.0491 0.26
91.0543 C7H7+ 1 91.0542 0.58
92.0619 C7H8+ 1 92.0621 -1.31
93.07 C7H9+ 1 93.0699 0.86
94.0415 C6H6O+ 1 94.0413 1.93
95.0492 C6H7O+ 1 95.0491 0.58
95.0856 C7H11+ 1 95.0855 0.65
97.0648 C6H9O+ 1 97.0648 0.55
103.0543 C8H7+ 1 103.0542 0.99
104.0621 C8H8+ 1 104.0621 0.14
105.0699 C8H9+ 1 105.0699 0.62
107.0492 C7H7O+ 1 107.0491 0.62
107.0856 C8H11+ 1 107.0855 0.47
109.0649 C7H9O+ 1 109.0648 0.76
109.1012 C8H13+ 1 109.1012 0.47
111.0807 C7H11O+ 1 111.0804 2.6
115.0543 C9H7+ 1 115.0542 0.37
116.0621 C9H8+ 1 116.0621 0.73
117.0699 C9H9+ 1 117.0699 0.37
118.0776 C9H10+ 1 118.0777 -1.21
119.0856 C9H11+ 1 119.0855 0.75
121.0648 C8H9O+ 1 121.0648 0.19
121.1012 C9H13+ 1 121.1012 0.12
123.0805 C8H11O+ 1 123.0804 0.62
123.117 C9H15+ 1 123.1168 1.36
128.0621 C10H8+ 1 128.0621 0.17
129.0699 C10H9+ 1 129.0699 0.31
130.0779 C10H10+ 1 130.0777 1.27
131.0856 C10H11+ 1 131.0855 0.82
133.0649 C9H9O+ 1 133.0648 0.46
133.1012 C10H13+ 1 133.1012 0.51
135.0805 C9H11O+ 1 135.0804 0.16
135.117 C10H15+ 1 135.1168 1.23
141.0699 C11H9+ 1 141.0699 -0.02
142.0777 C11H10+ 1 142.0777 0.21
143.0856 C11H11+ 1 143.0855 0.66
144.0571 C10H8O+ 1 144.057 0.94
144.0934 C11H12+ 1 144.0934 0.25
145.065 C10H9O+ 1 145.0648 1.69
145.1013 C11H13+ 1 145.1012 0.79
146.0728 C10H10O+ 1 146.0726 1.38
147.0805 C10H11O+ 1 147.0804 0.35
147.1169 C11H15+ 1 147.1168 0.4
149.0961 C10H13O+ 1 149.0961 -0.02
152.0623 C12H8+ 1 152.0621 1.87
153.0699 C12H9+ 1 153.0699 0.38
154.0777 C12H10+ 1 154.0777 0.2
155.0856 C12H11+ 1 155.0855 0.31
156.0934 C12H12+ 1 156.0934 0.43
157.0652 C11H9O+ 1 157.0648 2.64
157.1013 C12H13+ 1 157.1012 0.83
158.1089 C12H14+ 1 158.109 -0.6
159.0803 C11H11O+ 1 159.0804 -0.72
159.1167 C12H15+ 1 159.1168 -0.58
161.0961 C11H13O+ 1 161.0961 -0.1
161.1325 C12H17+ 1 161.1325 0.41
163.1116 C11H15O+ 1 163.1117 -0.81
165.0701 C13H9+ 1 165.0699 1.29
166.0779 C13H10+ 1 166.0777 1.4
167.0857 C13H11+ 1 167.0855 1.31
168.0933 C13H12+ 1 168.0934 -0.22
169.1014 C13H13+ 1 169.1012 1.6
170.1089 C13H14+ 1 170.109 -0.72
171.117 C13H15+ 1 171.1168 0.73
173.1326 C13H17+ 1 173.1325 0.84
175.1118 C12H15O+ 1 175.1117 0.13
178.078 C14H10+ 1 178.0777 1.58
179.0856 C14H11+ 1 179.0855 0.48
180.0936 C14H12+ 1 180.0934 1.51
181.101 C14H13+ 1 181.1012 -1.09
182.1089 C14H14+ 1 182.109 -0.56
183.1168 C14H15+ 1 183.1168 -0.37
185.1322 C14H17+ 1 185.1325 -1.73
187.112 C13H15O+ 1 187.1117 1.31
187.1494 C14H19+ 1 187.1481 7.06
191.0854 C15H11+ 1 191.0855 -0.84
192.0931 C15H12+ 1 192.0934 -1.45
193.1012 C15H13+ 1 193.1012 0.17
195.1171 C15H15+ 1 195.1168 1.62
197.0951 C14H13O+ 1 197.0961 -5.19
205.1011 C16H13+ 1 205.1012 -0.52
206.1088 C16H14+ 1 206.109 -1.16
207.1167 C16H15+ 1 207.1168 -0.61
209.1327 C16H17+ 1 209.1325 0.98
213.1637 C16H21+ 1 213.1638 -0.44
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.023 2646.5 6
53.0023 7431.3 18
53.0386 33453.7 81
55.0179 29557.3 72
55.0543 62322.4 152
57.0336 2594.9 6
65.0386 27052.3 66
66.0465 3453.8 8
67.0542 118421.4 290
69.0335 4634.4 11
69.0699 15405.5 37
71.0491 3097.8 7
77.0387 7246.1 17
79.0542 300234.8 735
81.0335 13477.2 33
81.0699 211740.9 518
83.0492 275201.8 673
91.0543 378111.8 925
92.0619 2565.9 6
93.07 142145.1 348
94.0415 6725.1 16
95.0492 66438.4 162
95.0856 47793.6 117
97.0648 11387.3 27
103.0543 36433.2 89
104.0621 6258 15
105.0699 213365.6 522
107.0492 87657.7 214
107.0856 41903.6 102
109.0649 407919.9 999
109.1012 30821.1 75
111.0807 4829.6 11
115.0543 80324.9 196
116.0621 27995.4 68
117.0699 123210.7 301
118.0776 3563.6 8
119.0856 110508.4 270
121.0648 12580.9 30
121.1012 27199.1 66
123.0805 23248.8 56
123.117 3429.4 8
128.0621 94370.8 231
129.0699 99411.8 243
130.0779 28737.9 70
131.0856 92954.6 227
133.0649 17587.4 43
133.1012 26061.9 63
135.0805 54968.7 134
135.117 4550.5 11
141.0699 51222.8 125
142.0777 50163.9 122
143.0856 68152.6 166
144.0571 2617.6 6
144.0934 10647.1 26
145.065 13265.6 32
145.1013 48832.6 119
146.0728 3107.2 7
147.0805 10324.3 25
147.1169 4613 11
149.0961 16787.6 41
152.0623 5120.6 12
153.0699 19151.6 46
154.0777 15424.2 37
155.0856 41725.9 102
156.0934 26563.2 65
157.0652 2540.4 6
157.1013 30250.9 74
158.1089 3687 9
159.0803 9842.6 24
159.1167 9394.1 23
161.0961 18889.7 46
161.1325 8227.9 20
163.1116 5706.8 13
165.0701 24939.1 61
166.0779 13910.1 34
167.0857 25559.5 62
168.0933 9601.6 23
169.1014 19848.1 48
170.1089 3840.9 9
171.117 16864.7 41
173.1326 6821 16
175.1118 6044.5 14
178.078 10134.8 24
179.0856 14566.2 35
180.0936 6068.9 14
181.101 14043.1 34
182.1089 3129.6 7
183.1168 11028.7 27
185.1322 3817.5 9
187.112 3070 7
187.1494 2130.7 5
191.0854 6952.9 17
192.0931 6200.3 15
193.1012 8107.2 19
195.1171 3024.8 7
197.0951 2211.9 5
205.1011 5665.2 13
206.1088 2712 6
207.1167 4975.4 12
209.1327 3314.9 8
213.1637 2747.3 6
//
