ACCESSION: MSBNK-LCSB-LU042906
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 90; 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 9046
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9044
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2743415.78125
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: splash10-057l-9700000000-1f2475f7b604d47b27a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.49
53.0022 C3HO+ 1 53.0022 -0.53
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.68
55.0543 C4H7+ 1 55.0542 0.46
57.0335 C3H5O+ 1 57.0335 0.15
65.0385 C5H5+ 1 65.0386 -0.65
66.0462 C5H6+ 1 66.0464 -2.33
67.0542 C5H7+ 1 67.0542 -0.3
69.0334 C4H5O+ 1 69.0335 -1.27
69.0698 C5H9+ 1 69.0699 -1.39
77.0385 C6H5+ 1 77.0386 -0.58
79.0542 C6H7+ 1 79.0542 -0.18
81.0335 C5H5O+ 1 81.0335 0.42
81.0699 C6H9+ 1 81.0699 0.22
83.0491 C5H7O+ 1 83.0491 -0.02
91.0543 C7H7+ 1 91.0542 0.33
92.0622 C7H8+ 1 92.0621 1.34
93.0699 C7H9+ 1 93.0699 0.61
94.0413 C6H6O+ 1 94.0413 0.23
95.0492 C6H7O+ 1 95.0491 0.1
95.0855 C7H11+ 1 95.0855 -0.07
97.0649 C6H9O+ 1 97.0648 1.18
103.0543 C8H7+ 1 103.0542 0.4
104.062 C8H8+ 1 104.0621 -0.44
105.0699 C8H9+ 1 105.0699 0.62
107.0492 C7H7O+ 1 107.0491 0.34
107.0855 C8H11+ 1 107.0855 -0.45
109.0648 C7H9O+ 1 109.0648 0.48
115.0542 C9H7+ 1 115.0542 0.17
116.0621 C9H8+ 1 116.0621 0.27
117.0699 C9H9+ 1 117.0699 0.17
118.0778 C9H10+ 1 118.0777 1.18
119.0856 C9H11+ 1 119.0855 0.3
121.0647 C8H9O+ 1 121.0648 -1.14
121.1012 C9H13+ 1 121.1012 0.43
123.0807 C8H11O+ 1 123.0804 1.92
128.0621 C10H8+ 1 128.0621 0.05
129.0699 C10H9+ 1 129.0699 0.08
130.0777 C10H10+ 1 130.0777 0.33
131.0856 C10H11+ 1 131.0855 0.24
133.0649 C9H9O+ 1 133.0648 0.57
133.1013 C10H13+ 1 133.1012 0.62
135.0803 C9H11O+ 1 135.0804 -0.97
141.0699 C11H9+ 1 141.0699 -0.13
142.0778 C11H10+ 1 142.0777 0.75
143.0856 C11H11+ 1 143.0855 0.66
144.057 C10H8O+ 1 144.057 0.2
144.0935 C11H12+ 1 144.0934 1.3
145.0648 C10H9O+ 1 145.0648 0.01
145.1012 C11H13+ 1 145.1012 0.16
146.0726 C10H10O+ 1 146.0726 0.13
147.0806 C10H11O+ 1 147.0804 1.29
149.0958 C10H13O+ 1 149.0961 -1.66
152.0623 C12H8+ 1 152.0621 1.46
153.07 C12H9+ 1 153.0699 1.08
154.078 C12H10+ 1 154.0777 1.88
155.0854 C12H11+ 1 155.0855 -1.06
156.0936 C12H12+ 1 156.0934 1.5
157.1015 C12H13+ 1 157.1012 2.29
159.0809 C11H11O+ 1 159.0804 2.64
161.0964 C11H13O+ 1 161.0961 1.79
165.07 C13H9+ 1 165.0699 1.02
166.0777 C13H10+ 1 166.0777 -0.07
167.0859 C13H11+ 1 167.0855 1.95
168.0936 C13H12+ 1 168.0934 1.69
169.1012 C13H13+ 1 169.1012 0.07
170.1088 C13H14+ 1 170.109 -1.44
171.1167 C13H15+ 1 171.1168 -0.52
178.0779 C14H10+ 1 178.0777 0.89
179.0855 C14H11+ 1 179.0855 -0.37
180.0944 C14H12+ 1 180.0934 5.75
181.1011 C14H13+ 1 181.1012 -0.5
191.0857 C15H11+ 1 191.0855 0.92
192.0935 C15H12+ 1 192.0934 0.7
193.1017 C15H13+ 1 193.1012 2.46
197.0976 C14H13O+ 1 197.0961 7.43
205.1013 C16H13+ 1 205.1012 0.45
207.1175 C16H15+ 1 207.1168 3.29
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
51.023 4338.4 12
53.0022 9440.8 27
53.0386 47261.4 138
55.0179 25212.5 73
55.0543 61701.4 180
57.0335 2001.7 5
65.0385 40458.1 118
66.0462 2445.9 7
67.0542 84511.3 246
69.0334 5476.3 15
69.0698 6866 20
77.0385 7258.7 21
79.0542 252870.7 738
81.0335 9419.9 27
81.0699 154658 451
83.0491 150245.7 438
91.0543 342019.8 999
92.0622 3217.2 9
93.0699 59213.3 172
94.0413 6230.8 18
95.0492 79983.6 233
95.0855 19489.4 56
97.0649 4379.8 12
103.0543 36769.9 107
104.062 9015.9 26
105.0699 125441.7 366
107.0492 54657 159
107.0855 17822.5 52
109.0648 166245.1 485
115.0542 83168.2 242
116.0621 26019.9 76
117.0699 69439.2 202
118.0778 2442.9 7
119.0856 38380.1 112
121.0647 6406.7 18
121.1012 4280.5 12
123.0807 6791.9 19
128.0621 95130.8 277
129.0699 73581.9 214
130.0777 15966.7 46
131.0856 29796.9 87
133.0649 8291.3 24
133.1013 7466.4 21
135.0803 13418.6 39
141.0699 48378.8 141
142.0778 30543.6 89
143.0856 23410.7 68
144.057 4648.2 13
144.0935 2721.9 7
145.0648 9484.3 27
145.1012 10161.9 29
146.0726 2928.8 8
147.0806 5535 16
149.0958 2906.2 8
152.0623 8479 24
153.07 21557.1 62
154.078 11709.6 34
155.0854 18518.8 54
156.0936 7101 20
157.1015 7655.8 22
159.0809 2260.9 6
161.0964 6759.4 19
165.07 22801.4 66
166.0777 4976.3 14
167.0859 10880 31
168.0936 3038.2 8
169.1012 6199.6 18
170.1088 1959.9 5
171.1167 3452 10
178.0779 9629.5 28
179.0855 9131.3 26
180.0944 2471.9 7
181.1011 4915.4 14
191.0857 4767 13
192.0935 3798.4 11
193.1017 4687.9 13
197.0976 1999.7 5
205.1013 3223.6 9
207.1175 2520 7
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