ACCESSION: MSBNK-LCSB-LU042902
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 30; 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 9063
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2887391.78125
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: splash10-0002-1980000000-0701e5c94931f7796ebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.96
55.0543 C4H7+ 1 55.0542 1.22
67.0543 C5H7+ 1 67.0542 0.49
69.0334 C4H5O+ 1 69.0335 -1.16
69.0699 C5H9+ 1 69.0699 0.27
79.0542 C6H7+ 1 79.0542 -0.86
81.0699 C6H9+ 1 81.0699 0.6
83.0492 C5H7O+ 1 83.0491 0.26
91.0543 C7H7+ 1 91.0542 0.33
93.07 C7H9+ 1 93.0699 0.94
95.0492 C6H7O+ 1 95.0491 0.26
95.0856 C7H11+ 1 95.0855 0.25
97.0649 C6H9O+ 1 97.0648 1.41
105.07 C8H9+ 1 105.0699 0.84
107.0492 C7H7O+ 1 107.0491 0.48
107.0856 C8H11+ 1 107.0855 0.47
109.0649 C7H9O+ 1 109.0648 0.76
109.1012 C8H13+ 1 109.1012 0.61
111.0805 C7H11O+ 1 111.0804 0.47
117.0699 C9H9+ 1 117.0699 0.24
119.0856 C9H11+ 1 119.0855 0.82
121.0649 C8H9O+ 1 121.0648 0.56
121.1012 C9H13+ 1 121.1012 -0.07
123.0805 C8H11O+ 1 123.0804 0.12
123.117 C9H15+ 1 123.1168 1.05
127.0755 C7H11O2+ 1 127.0754 1.2
129.0699 C10H9+ 1 129.0699 0.08
131.0856 C10H11+ 1 131.0855 0.82
133.0647 C9H9O+ 1 133.0648 -0.69
133.1012 C10H13+ 1 133.1012 0.39
135.0805 C9H11O+ 1 135.0804 0.5
135.1168 C10H15+ 1 135.1168 -0.02
137.0963 C9H13O+ 1 137.0961 1.76
141.0698 C11H9+ 1 141.0699 -0.45
143.0856 C11H11+ 1 143.0855 0.44
145.1013 C11H13+ 1 145.1012 0.68
147.0805 C10H11O+ 1 147.0804 0.46
147.1168 C11H15+ 1 147.1168 -0.12
149.0961 C10H13O+ 1 149.0961 0.08
149.1326 C11H17+ 1 149.1325 1.04
151.1118 C10H15O+ 1 151.1117 0.52
154.0776 C12H10+ 1 154.0777 -0.5
155.0855 C12H11+ 1 155.0855 -0.08
157.0651 C11H9O+ 1 157.0648 1.76
157.1013 C12H13+ 1 157.1012 0.73
159.0805 C11H11O+ 1 159.0804 0.24
159.1169 C12H15+ 1 159.1168 0.48
161.0962 C11H13O+ 1 161.0961 0.94
161.1325 C12H17+ 1 161.1325 0.41
163.1118 C11H15O+ 1 163.1117 0.22
165.0707 C13H9+ 1 165.0699 5.27
167.0854 C13H11+ 1 167.0855 -0.97
169.1013 C13H13+ 1 169.1012 0.7
171.1169 C13H15+ 1 171.1168 0.28
172.1249 C13H16+ 1 172.1247 1.72
173.0962 C12H13O+ 1 173.0961 0.36
173.1325 C13H17+ 1 173.1325 0.4
175.1118 C12H15O+ 1 175.1117 0.31
175.1479 C13H19+ 1 175.1481 -1.4
177.1276 C12H17O+ 1 177.1274 1.11
179.0855 C14H11+ 1 179.0855 -0.37
181.1013 C14H13+ 1 181.1012 0.68
182.1091 C14H14+ 1 182.109 0.78
183.117 C14H15+ 1 183.1168 0.8
184.1251 C14H16+ 1 184.1247 2.63
185.0966 C13H13O+ 1 185.0961 2.52
185.1326 C14H17+ 1 185.1325 0.66
187.1118 C13H15O+ 1 187.1117 0.58
187.1485 C14H19+ 1 187.1481 1.92
189.1275 C13H17O+ 1 189.1274 0.37
189.1638 C14H21+ 1 189.1638 0.01
193.1013 C15H13+ 1 193.1012 0.56
194.1096 C15H14+ 1 194.109 3.26
195.117 C15H15+ 1 195.1168 1.08
197.0965 C14H13O+ 1 197.0961 2.16
197.1328 C15H17+ 1 197.1325 1.58
198.1404 C15H18+ 1 198.1403 0.67
199.112 C14H15O+ 1 199.1117 1.2
199.1482 C15H19+ 1 199.1481 0.16
201.1276 C14H17O+ 1 201.1274 0.93
201.1641 C15H21+ 1 201.1638 1.57
203.1432 C14H19O+ 1 203.143 0.68
206.1093 C16H14+ 1 206.109 1.51
207.1172 C16H15+ 1 207.1168 1.67
208.125 C16H16+ 1 208.1247 1.84
209.1325 C16H17+ 1 209.1325 0.03
211.1123 C15H15O+ 1 211.1117 2.5
211.1483 C16H19+ 1 211.1481 0.73
213.1277 C15H17O+ 1 213.1274 1.46
213.1639 C16H21+ 1 213.1638 0.41
215.1432 C15H19O+ 1 215.143 0.57
219.1176 C17H15+ 1 219.1168 3.6
221.1325 C17H17+ 1 221.1325 0.1
222.1403 C17H18+ 1 222.1403 -0.08
223.1482 C17H19+ 1 223.1481 0.22
225.1274 C16H17O+ 1 225.1274 0.03
225.1639 C17H21+ 1 225.1638 0.6
227.1431 C16H19O+ 1 227.143 0.41
229.1589 C16H21O+ 1 229.1587 0.85
231.1745 C16H23O+ 1 231.1743 0.63
233.1317 C18H17+ 1 233.1325 -3.24
234.1401 C18H18+ 1 234.1403 -1.05
235.1484 C18H19+ 1 235.1481 1.19
237.1642 C18H21+ 1 237.1638 1.8
239.1431 C17H19O+ 1 239.143 0.15
239.1797 C18H23+ 1 239.1794 1.13
241.1591 C17H21O+ 1 241.1587 1.77
248.1562 C19H20+ 1 248.156 0.97
253.1589 C18H21O+ 1 253.1587 0.73
253.195 C19H25+ 1 253.1951 -0.15
257.1899 C18H25O+ 1 257.19 -0.45
263.1796 C20H23+ 1 263.1794 0.69
266.1663 C19H22O+ 1 266.1665 -0.9
281.1901 C20H25O+ 1 281.19 0.32
299.2007 C20H27O2+ 1 299.2006 0.6
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
55.0179 2546.7 2
55.0543 4422.3 4
67.0543 16663.9 16
69.0334 2192.7 2
69.0699 6433.7 6
79.0542 23885.6 23
81.0699 50287.2 49
83.0492 109948.4 107
91.0543 25613.7 24
93.07 45333.5 44
95.0492 5889.6 5
95.0856 46050.2 44
97.0649 10504 10
105.07 56181.3 54
107.0492 45322.7 44
107.0856 46002.4 44
109.0649 252919.5 246
109.1012 23752.9 23
111.0805 23925.3 23
117.0699 37505 36
119.0856 105269.1 102
121.0649 17717.5 17
121.1012 34078.4 33
123.0805 27416.5 26
123.117 8157.6 7
127.0755 7222.9 7
129.0699 25608.3 24
131.0856 81311.7 79
133.0647 10129.8 9
133.1012 50461.1 49
135.0805 64243.7 62
135.1168 17569.7 17
137.0963 11952.3 11
141.0698 10908.7 10
143.0856 52418.3 51
145.1013 106619.7 104
147.0805 22330.4 21
147.1168 28324.8 27
149.0961 52213.9 50
149.1326 6595.2 6
151.1118 4805.7 4
154.0776 2421.6 2
155.0855 22075.8 21
157.0651 7560.9 7
157.1013 60473.4 59
159.0805 24365.2 23
159.1169 48816.4 47
161.0962 36668.2 35
161.1325 19473.1 19
163.1118 42332.1 41
165.0707 3496.2 3
167.0854 11900.7 11
169.1013 58069.7 56
171.1169 112268.4 109
172.1249 2877.8 2
173.0962 15899.2 15
173.1325 68736.8 67
175.1118 34071 33
175.1479 4912.8 4
177.1276 5786.6 5
179.0855 5253.9 5
181.1013 30366.2 29
182.1091 2828.6 2
183.117 46199.3 45
184.1251 3189.6 3
185.0966 28037.1 27
185.1326 49459.7 48
187.1118 28513 27
187.1485 6809 6
189.1275 24984.9 24
189.1638 2643.3 2
193.1013 9123.6 8
194.1096 2346.7 2
195.117 25821.7 25
197.0965 7189.7 7
197.1328 27844.9 27
198.1404 2776 2
199.112 16889.4 16
199.1482 29470.8 28
201.1276 19908.4 19
201.1641 5485.4 5
203.1432 8445.1 8
206.1093 2644.7 2
207.1172 33168.5 32
208.125 3402.2 3
209.1325 16410.4 16
211.1123 12521 12
211.1483 50685.6 49
213.1277 13411.7 13
213.1639 65354.1 63
215.1432 7872.5 7
219.1176 2927.2 2
221.1325 44977.2 43
222.1403 7058.8 6
223.1482 75412.4 73
225.1274 15517.4 15
225.1639 8202.8 8
227.1431 8860.8 8
229.1589 14282 13
231.1745 228208 222
233.1317 2297.4 2
234.1401 5939.3 5
235.1484 26573.6 25
237.1642 18687.6 18
239.1431 10583.2 10
239.1797 33857.9 33
241.1591 14670.8 14
248.1562 6917.1 6
253.1589 20976.3 20
253.195 12572 12
257.1899 12997.1 12
263.1796 70657.2 68
266.1663 5880 5
281.1901 139218.5 135
299.2007 1023856.4 999
//
