ACCESSION: MSBNK-CASMI_2016-SM872301
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8723
CH$NAME: Norethindrone
CH$NAME: 17-Ethynyl-17-hydroxyestr-4-en-3-one
CH$NAME: 17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H26O2
CH$EXACT_MASS: 298.19328
CH$SMILES: CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
CH$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
CH$LINK: CAS
68-22-4
CH$LINK: PUBCHEM
CID:4536
CH$LINK: INCHIKEY
VIKNJXKGJWUCNN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4377
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.255 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.2003
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-2980000000-df89e74e56f790c12ed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.63
55.0181 C3H3O+ 1 55.0178 4.39
55.0544 C4H7+ 1 55.0542 3.81
67.0543 C5H7+ 1 67.0542 1.41
69.07 C5H9+ 1 69.0699 1.61
77.0387 C6H5+ 1 77.0386 1.51
79.0542 C6H7+ 1 79.0542 0.24
81.0335 C5H5O+ 1 81.0335 0.29
81.0699 C6H9+ 1 81.0699 0.28
83.0492 C5H7O+ 1 83.0491 0.16
91.0542 C7H7+ 1 91.0542 0
93.0699 C7H9+ 1 93.0699 0.04
95.0492 C6H7O+ 1 95.0491 0.28
95.0855 C7H11+ 1 95.0855 -0.05
97.0648 C6H9O+ 1 97.0648 0.26
103.0541 C8H7+ 1 103.0542 -1.65
105.0699 C8H9+ 1 105.0699 0.05
107.0492 C7H7O+ 1 107.0491 0.2
107.0855 C8H11+ 1 107.0855 0.13
109.0648 C7H9O+ 1 109.0648 0
109.1012 C8H13+ 1 109.1012 0
111.0804 C7H11O+ 1 111.0804 -0.19
115.0542 C9H7+ 1 115.0542 -0.33
116.0622 C9H8+ 1 116.0621 0.93
117.0699 C9H9+ 1 117.0699 0.15
119.0855 C9H11+ 1 119.0855 0.16
121.0648 C8H9O+ 1 121.0648 0.3
121.1012 C9H13+ 1 121.1012 -0.21
123.0805 C8H11O+ 1 123.0804 0.31
123.1169 C9H15+ 1 123.1168 0.55
128.062 C10H8+ 1 128.0621 -0.43
129.0699 C10H9+ 1 129.0699 0.05
130.0777 C10H10+ 1 130.0777 -0.32
131.0855 C10H11+ 1 131.0855 0.02
133.0648 C9H9O+ 1 133.0648 -0.06
133.1012 C10H13+ 1 133.1012 -0.13
135.0804 C9H11O+ 1 135.0804 -0.09
135.1167 C10H15+ 1 135.1168 -0.83
137.096 C9H13O+ 1 137.0961 -0.36
141.0699 C11H9+ 1 141.0699 -0.16
142.0779 C11H10+ 1 142.0777 1.51
143.0855 C11H11+ 1 143.0855 -0.05
144.0935 C11H12+ 1 144.0934 0.85
145.1012 C11H13+ 1 145.1012 -0.05
147.0805 C10H11O+ 1 147.0804 0.1
147.1168 C11H15+ 1 147.1168 -0.27
149.0961 C10H13O+ 1 149.0961 0.39
149.1325 C11H17+ 1 149.1325 0.43
151.1119 C10H15O+ 1 151.1117 1.05
153.0699 C12H9+ 1 153.0699 0.33
154.0777 C12H10+ 1 154.0777 -0.14
155.0854 C12H11+ 1 155.0855 -0.51
156.0935 C12H12+ 1 156.0934 0.88
157.1012 C12H13+ 1 157.1012 0.41
158.1092 C12H14+ 1 158.109 1.21
159.0805 C11H11O+ 1 159.0804 0.12
159.1168 C12H15+ 1 159.1168 -0.03
161.096 C11H13O+ 1 161.0961 -0.31
161.1325 C12H17+ 1 161.1325 -0.08
163.1118 C11H15O+ 1 163.1117 0.12
165.07 C13H9+ 1 165.0699 0.47
166.0776 C13H10+ 1 166.0777 -0.62
167.0855 C13H11+ 1 167.0855 -0.41
168.0934 C13H12+ 1 168.0934 0.07
169.1012 C13H13+ 1 169.1012 0.18
170.1089 C13H14+ 1 170.109 -0.78
171.1168 C13H15+ 1 171.1168 -0.22
173.0962 C12H13O+ 1 173.0961 0.84
173.1325 C13H17+ 1 173.1325 0.09
175.1117 C12H15O+ 1 175.1117 -0.43
179.0851 C14H11+ 1 179.0855 -2.11
180.0933 C14H12+ 1 180.0934 -0.38
181.1011 C14H13+ 1 181.1012 -0.19
182.1091 C14H14+ 1 182.109 0.75
183.1167 C14H15+ 1 183.1168 -0.48
185.0961 C13H13O+ 1 185.0961 0.18
185.1325 C14H17+ 1 185.1325 -0.03
187.1117 C13H15O+ 1 187.1117 -0.11
187.1484 C14H19+ 1 187.1481 1.23
189.1273 C13H17O+ 1 189.1274 -0.63
191.0857 C15H11+ 1 191.0855 0.88
192.0935 C15H12+ 1 192.0934 0.58
193.1012 C15H13+ 1 193.1012 0.28
194.1089 C15H14+ 1 194.109 -0.33
195.1169 C15H15+ 1 195.1168 0.39
197.096 C14H13O+ 1 197.0961 -0.69
197.1326 C15H17+ 1 197.1325 0.66
198.1402 C15H18+ 1 198.1403 -0.63
199.1117 C14H15O+ 1 199.1117 -0.41
199.1482 C15H19+ 1 199.1481 0.55
201.1276 C14H17O+ 1 201.1274 0.93
203.1436 C14H19O+ 1 203.143 2.92
205.1014 C16H13+ 1 205.1012 1.32
206.1092 C16H14+ 1 206.109 0.82
207.1169 C16H15+ 1 207.1168 0.4
208.1249 C16H16+ 1 208.1247 1.15
209.1323 C16H17+ 1 209.1325 -0.94
211.1119 C15H15O+ 1 211.1117 0.96
211.1481 C16H19+ 1 211.1481 -0.16
213.1274 C15H17O+ 1 213.1274 -0.15
213.1639 C16H21+ 1 213.1638 0.46
215.143 C15H19O+ 1 215.143 -0.09
219.1172 C17H15+ 1 219.1168 1.49
221.1325 C17H17+ 1 221.1325 -0.07
222.1402 C17H18+ 1 222.1403 -0.25
223.1482 C17H19+ 1 223.1481 0.12
225.1278 C16H17O+ 1 225.1274 1.7
225.164 C17H21+ 1 225.1638 1.05
227.1424 C16H19O+ 1 227.143 -2.7
229.1589 C16H21O+ 1 229.1587 0.76
231.1744 C16H23O+ 1 231.1743 0.28
234.1394 C18H18+ 1 234.1403 -3.8
235.148 C18H19+ 1 235.1481 -0.71
237.1639 C18H21+ 1 237.1638 0.44
239.1433 C17H19O+ 1 239.143 1.28
239.1794 C18H23+ 1 239.1794 -0.09
241.1585 C17H21O+ 1 241.1587 -0.96
248.1561 C19H20+ 1 248.156 0.42
253.1583 C18H21O+ 1 253.1587 -1.37
255.175 C18H23O+ 1 255.1743 2.39
257.1902 C18H25O+ 1 257.19 0.69
263.1795 C20H23+ 1 263.1794 0.42
281.1904 C20H25O+ 1 281.19 1.31
299.2007 C20H27O2+ 1 299.2006 0.43
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0388 360036.5 2
55.0181 483923.8 3
55.0544 811101.7 5
67.0543 2599599.8 18
69.07 854328.7 6
77.0387 426832.6 3
79.0542 6845244.5 48
81.0335 570867.1 4
81.0699 6330745 44
83.0492 11734704 82
91.0542 7619005 53
93.0699 5706348.5 40
95.0492 1018106.2 7
95.0855 3896088.2 27
97.0648 1136209.6 8
103.0541 616049.7 4
105.0699 8055483.5 56
107.0492 4731280.5 33
107.0855 4199024.5 29
109.0648 28637226 201
109.1012 2607652.2 18
111.0804 1562293.6 11
115.0542 1207805.1 8
116.0622 411001.5 2
117.0699 5812507 40
119.0855 10380582 73
121.0648 1478476.1 10
121.1012 3571103.2 25
123.0805 2421480.8 17
123.1169 791443.7 5
128.062 1219941.8 8
129.0699 4320341.5 30
130.0777 773286.2 5
131.0855 8078012 56
133.0648 983417.5 6
133.1012 3599541.5 25
135.0804 5745724.5 40
135.1167 1073248.9 7
137.096 638458.6 4
141.0699 1586104 11
142.0779 784529.6 5
143.0855 6452045.5 45
144.0935 453119.7 3
145.1012 8440850 59
147.0805 1391197.2 9
147.1168 1952317.8 13
149.0961 3108551.2 21
149.1325 328864.8 2
151.1119 165357 1
153.0699 338628.3 2
154.0777 374871.2 2
155.0854 2264127 15
156.0935 679587.4 4
157.1012 4098709.8 28
158.1092 150452.8 1
159.0805 1475629.4 10
159.1168 2868515.5 20
161.096 2759162.8 19
161.1325 1646136.2 11
163.1118 2018809.4 14
165.07 682281 4
166.0776 161710.7 1
167.0855 967625.4 6
168.0934 191666.5 1
169.1012 3862825.2 27
170.1089 335203.9 2
171.1168 7075486 49
173.0962 717567.3 5
173.1325 3558054.8 25
175.1117 1766768 12
179.0851 642533.8 4
180.0933 322693 2
181.1011 2033132.9 14
182.1091 399640.6 2
183.1167 2328008.5 16
185.0961 1238115.2 8
185.1325 2487578.5 17
187.1117 1068259.5 7
187.1484 762404.9 5
189.1273 1071255.2 7
191.0857 147637.2 1
192.0935 203343.3 1
193.1012 953051.3 6
194.1089 349556.6 2
195.1169 1996663 14
197.096 189865.2 1
197.1326 1603989.6 11
198.1402 158992.6 1
199.1117 770872 5
199.1482 1265619.8 8
201.1276 860273 6
203.1436 163224.7 1
205.1014 166499.3 1
206.1092 356050.7 2
207.1169 1466049.5 10
208.1249 305640.2 2
209.1323 792835.9 5
211.1119 652607.8 4
211.1481 2229784.2 15
213.1274 723923.6 5
213.1639 3706402.5 26
215.143 413107.5 2
219.1172 162062.5 1
221.1325 1964166 13
222.1402 350376.5 2
223.1482 2821045.5 19
225.1278 786016.2 5
225.164 398334.4 2
227.1424 607223.1 4
229.1589 418013.1 2
231.1744 8800849 62
234.1394 159886.9 1
235.148 1113180.5 7
237.1639 710959.8 5
239.1433 462950.5 3
239.1794 1254567.2 8
241.1585 701414.5 4
248.1561 410359.9 2
253.1583 809253.2 5
255.175 288978 2
257.1902 419261.3 2
263.1795 2442297.2 17
281.1904 4579098 32
299.2007 141760832 999
//
