ACCESSION: MSBNK-LCSB-LU099706
RECORD_TITLE: Mifepristone; 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 997
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8513
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8509
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Mifepristone
CH$NAME: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H35NO2
CH$EXACT_MASS: 429.2668
CH$SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
CH$LINK: CAS
84371-65-3
CH$LINK: CHEBI
50692
CH$LINK: KEGG
D00585
CH$LINK: PUBCHEM
CID:55245
CH$LINK: INCHIKEY
VKHAHZOOUSRJNA-GCNJZUOMSA-N
CH$LINK: CHEMSPIDER
49889
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.426 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 430.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7792722.625
MS$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$SPLASH: splash10-05qc-1920000000-94db9fb19dd313ab3e77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.92
53.0022 C3HO+ 1 53.0022 0.68
53.0386 C4H5+ 1 53.0386 0.16
55.0178 C3H3O+ 1 55.0178 0.04
55.0543 C4H7+ 1 55.0542 0.51
56.0496 C3H6N+ 1 56.0495 1.48
57.0336 C3H5O+ 1 57.0335 1.06
58.0652 C3H8N+ 1 58.0651 0.99
65.0385 C5H5+ 1 65.0386 -0.82
66.0464 C5H6+ 1 66.0464 -0.57
67.0177 C4H3O+ 1 67.0178 -1.46
67.0542 C5H7+ 1 67.0542 -1.01
69.0335 C4H5O+ 1 69.0335 0.15
69.0698 C5H9+ 1 69.0699 -0.96
70.065 C4H8N+ 1 70.0651 -1.22
77.0383 C6H5+ 1 77.0386 -2.96
78.0464 C6H6+ 1 78.0464 0.03
79.0542 C6H7+ 1 79.0542 -0.88
81.0335 C5H5O+ 1 81.0335 0.35
81.0698 C6H9+ 1 81.0699 -0.42
83.049 C5H7O+ 1 83.0491 -1.11
91.0542 C7H7+ 1 91.0542 -0.39
92.062 C7H8+ 1 92.0621 -0.93
93.0699 C7H9+ 1 93.0699 0.09
94.0414 C6H6O+ 1 94.0413 0.93
94.0652 C6H8N+ 1 94.0651 0.3
95.0491 C6H7O+ 1 95.0491 -0.5
95.0855 C7H11+ 1 95.0855 0.14
97.0647 C6H9O+ 1 97.0648 -0.91
103.0542 C8H7+ 1 103.0542 -0.33
104.0619 C8H8+ 1 104.0621 -1.24
105.0699 C8H9+ 1 105.0699 -0.25
106.065 C7H8N+ 1 106.0651 -1.19
107.0491 C7H7O+ 1 107.0491 -0.44
107.0729 C7H9N+ 1 107.073 -0.64
107.0855 C8H11+ 1 107.0855 -0.02
108.0808 C7H10N+ 1 108.0808 0.68
109.0648 C7H9O+ 1 109.0648 -0.29
115.0542 C9H7+ 1 115.0542 -0.2
116.062 C9H8+ 1 116.0621 -0.23
117.0573 C8H7N+ 1 117.0573 -0.04
117.0698 C9H9+ 1 117.0699 -0.26
118.065 C8H8N+ 1 118.0651 -0.72
119.0493 C8H7O+ 1 119.0491 1.29
119.0729 C8H9N+ 1 119.073 -0.49
119.0855 C9H11+ 1 119.0855 0
120.0808 C8H10N+ 1 120.0808 -0.2
121.0646 C8H9O+ 1 121.0648 -1.43
121.0886 C8H11N+ 1 121.0886 -0.41
122.0963 C8H12N+ 1 122.0964 -1.37
127.0542 C10H7+ 1 127.0542 -0.56
128.062 C10H8+ 1 128.0621 -0.42
129.0698 C10H9+ 1 129.0699 -0.63
130.0651 C9H8N+ 1 130.0651 -0.23
130.0776 C10H10+ 1 130.0777 -0.84
131.0491 C9H7O+ 1 131.0491 -0.63
131.073 C9H9N+ 1 131.073 0.03
131.0855 C10H11+ 1 131.0855 -0.46
132.057 C9H8O+ 1 132.057 0.09
132.0808 C9H10N+ 1 132.0808 -0.07
133.0648 C9H9O+ 1 133.0648 -0.24
133.0886 C9H11N+ 1 133.0886 -0.28
133.1007 C10H13+ 1 133.1012 -3.74
134.0963 C9H12N+ 1 134.0964 -0.6
135.0803 C9H11O+ 1 135.0804 -1.32
136.1119 C9H14N+ 1 136.1121 -1.45
141.0698 C11H9+ 1 141.0699 -0.48
142.065 C10H8N+ 1 142.0651 -0.54
142.0777 C11H10+ 1 142.0777 0.3
143.0729 C10H9N+ 1 143.073 -0.19
143.0854 C11H11+ 1 143.0855 -0.96
144.057 C10H8O+ 1 144.057 0.08
144.0807 C10H10N+ 1 144.0808 -0.28
145.0647 C10H9O+ 1 145.0648 -0.32
145.0886 C10H11N+ 1 145.0886 -0.04
145.1011 C11H13+ 1 145.1012 -0.27
146.0726 C10H10O+ 1 146.0726 -0.08
146.0964 C10H12N+ 1 146.0964 -0.44
147.0806 C10H11O+ 1 147.0804 0.98
147.1042 C10H13N+ 1 147.1043 -0.2
148.0757 C9H10NO+ 1 148.0757 -0.12
148.1119 C10H14N+ 1 148.1121 -1.11
151.0753 C9H11O2+ 1 151.0754 -0.62
152.062 C12H8+ 1 152.0621 -0.52
153.0699 C12H9+ 1 153.0699 0.01
154.0652 C11H8N+ 1 154.0651 0.45
154.0777 C12H10+ 1 154.0777 -0.16
155.0734 C11H9N+ 1 155.073 2.93
155.0855 C12H11+ 1 155.0855 -0.33
156.0808 C11H10N+ 1 156.0808 0.1
156.0921 C12H12+ 1 156.0934 -8.23
157.0647 C11H9O+ 1 157.0648 -0.33
157.0886 C11H11N+ 1 157.0886 -0.27
158.0964 C11H12N+ 1 158.0964 -0.24
159.0804 C11H11O+ 1 159.0804 0.01
159.1043 C11H13N+ 1 159.1043 0.17
160.112 C11H14N+ 1 160.1121 -0.58
161.0964 C11H13O+ 1 161.0961 1.67
165.0698 C13H9+ 1 165.0699 -0.21
166.0777 C13H10+ 1 166.0777 0.09
167.073 C12H9N+ 1 167.073 0.03
167.0854 C13H11+ 1 167.0855 -0.72
168.0808 C12H10N+ 1 168.0808 -0.14
168.0932 C13H12+ 1 168.0934 -0.79
169.0647 C12H9O+ 1 169.0648 -0.82
169.0885 C12H11N+ 1 169.0886 -0.85
169.1007 C13H13+ 1 169.1012 -2.76
170.0725 C12H10O+ 1 170.0726 -0.71
170.0963 C12H12N+ 1 170.0964 -0.47
171.0805 C12H11O+ 1 171.0804 0.47
171.1042 C12H13N+ 1 171.1043 -0.19
172.112 C12H14N+ 1 172.1121 -0.44
173.096 C12H13O+ 1 173.0961 -0.65
173.12 C12H15N+ 1 173.1199 0.72
174.0915 C11H12NO+ 1 174.0913 0.78
174.1044 C12H14O+ 1 174.1039 2.52
174.1274 C12H16N+ 1 174.1277 -1.9
177.0699 C14H9+ 1 177.0699 -0.04
178.0777 C14H10+ 1 178.0777 -0.11
179.0855 C14H11+ 1 179.0855 -0.35
180.0805 C13H10N+ 1 180.0808 -1.76
180.0932 C14H12+ 1 180.0934 -0.59
181.0648 C13H9O+ 1 181.0648 -0.19
181.0888 C13H11N+ 1 181.0886 1.21
181.101 C14H13+ 1 181.1012 -0.99
182.0725 C13H10O+ 1 182.0726 -0.5
182.0964 C13H12N+ 1 182.0964 0.05
182.1066 C14H14+ 1 182.109 -13.45
182.1092 C14H14+ 1 182.109 1.13
183.0805 C13H11O+ 1 183.0804 0.27
183.1043 C13H13N+ 1 183.1043 0.07
183.1168 C14H15+ 1 183.1168 0.05
184.112 C13H14N+ 1 184.1121 -0.33
185.0966 C13H13O+ 1 185.0961 2.69
185.1201 C13H15N+ 1 185.1199 1.09
186.1281 C13H16N+ 1 186.1277 2.08
189.0698 C15H9+ 1 189.0699 -0.34
190.0777 C15H10+ 1 190.0777 -0.23
191.0853 C15H11+ 1 191.0855 -1.01
192.081 C14H10N+ 1 192.0808 1.18
192.0933 C15H12+ 1 192.0934 -0.51
193.0887 C14H11N+ 1 193.0886 0.48
193.1011 C15H13+ 1 193.1012 -0.64
194.073 C14H10O+ 1 194.0726 1.87
194.0964 C14H12N+ 1 194.0964 0.03
194.1072 C15H14+ 1 194.109 -9.18
195.0804 C14H11O+ 1 195.0804 -0.15
195.1043 C14H13N+ 1 195.1043 0.06
195.1157 C15H15+ 1 195.1168 -5.9
196.0885 C14H12O+ 1 196.0883 1.13
196.112 C14H14N+ 1 196.1121 -0.15
197.0962 C14H13O+ 1 197.0961 0.76
197.1199 C14H15N+ 1 197.1199 -0.2
198.1276 C14H16N+ 1 198.1277 -0.71
199.1354 C14H17N+ 1 199.1356 -0.99
202.0777 C16H10+ 1 202.0777 0.06
203.0854 C16H11+ 1 203.0855 -0.59
204.0813 C15H10N+ 1 204.0808 2.37
204.0932 C16H12+ 1 204.0934 -0.71
205.0887 C15H11N+ 1 205.0886 0.45
205.1011 C16H13+ 1 205.1012 -0.53
206.0964 C15H12N+ 1 206.0964 -0.04
206.1089 C16H14+ 1 206.109 -0.58
207.0808 C15H11O+ 1 207.0804 1.63
207.1043 C15H13N+ 1 207.1043 0.2
207.1165 C16H15+ 1 207.1168 -1.58
208.0886 C15H12O+ 1 208.0883 1.73
208.112 C15H14N+ 1 208.1121 -0.5
209.0961 C15H13O+ 1 209.0961 0.14
209.1199 C15H15N+ 1 209.1199 -0.11
210.1277 C15H16N+ 1 210.1277 0.07
211.0995 C14H13NO+ 1 211.0992 1.73
211.1111 C15H15O+ 1 211.1117 -2.91
211.1354 C15H17N+ 1 211.1356 -0.92
212.1429 C15H18N+ 1 212.1434 -2.32
215.0855 C17H11+ 1 215.0855 -0.24
216.0933 C17H12+ 1 216.0934 -0.21
217.0886 C16H11N+ 1 217.0886 -0.17
217.1011 C17H13+ 1 217.1012 -0.25
218.0961 C16H12N+ 1 218.0964 -1.61
218.1088 C17H14+ 1 218.109 -0.79
219.0803 C16H11O+ 1 219.0804 -0.71
219.1042 C16H13N+ 1 219.1043 -0.25
219.1167 C17H15+ 1 219.1168 -0.68
220.0879 C16H12O+ 1 220.0883 -1.72
220.1119 C16H14N+ 1 220.1121 -0.99
221.0963 C16H13O+ 1 221.0961 0.87
221.1198 C16H15N+ 1 221.1199 -0.26
222.1276 C16H16N+ 1 222.1277 -0.51
223.1002 C15H13NO+ 1 223.0992 4.76
223.1351 C16H17N+ 1 223.1356 -2.19
224.1074 C15H14NO+ 1 224.107 1.84
224.1433 C16H18N+ 1 224.1434 -0.45
225.1148 C15H15NO+ 1 225.1148 -0.11
227.0855 C18H11+ 1 227.0855 0.02
228.0933 C18H12+ 1 228.0934 -0.09
229.1007 C18H13+ 1 229.1012 -1.92
230.0963 C17H12N+ 1 230.0964 -0.55
230.1091 C18H14+ 1 230.109 0.37
231.1042 C17H13N+ 1 231.1043 -0.12
231.117 C18H15+ 1 231.1168 0.66
232.1119 C17H14N+ 1 232.1121 -0.69
232.1236 C18H16+ 1 232.1247 -4.38
233.0955 C17H13O+ 1 233.0961 -2.53
233.1201 C17H15N+ 1 233.1199 0.65
234.1275 C17H16N+ 1 234.1277 -0.95
235.1357 C17H17N+ 1 235.1356 0.57
236.1435 C17H18N+ 1 236.1434 0.34
237.1153 C16H15NO+ 1 237.1148 2.01
238.1227 C16H16NO+ 1 238.1226 0.16
238.159 C17H20N+ 1 238.159 -0.26
239.085 C19H11+ 1 239.0855 -2.23
241.101 C19H13+ 1 241.1012 -0.83
242.1087 C19H14+ 1 242.109 -1.12
243.104 C18H13N+ 1 243.1043 -1.14
243.1173 C19H15+ 1 243.1168 1.86
244.112 C18H14N+ 1 244.1121 -0.17
244.1246 C19H16+ 1 244.1247 -0.37
245.1199 C18H15N+ 1 245.1199 -0.02
245.1324 C19H17+ 1 245.1325 -0.16
246.1276 C18H16N+ 1 246.1277 -0.55
247.1357 C18H17N+ 1 247.1356 0.77
248.1433 C18H18N+ 1 248.1434 -0.38
250.1226 C17H16NO+ 1 250.1226 -0.11
250.1591 C18H20N+ 1 250.159 0.22
252.0931 C20H12+ 1 252.0934 -1.02
253.101 C20H13+ 1 253.1012 -0.82
254.1087 C20H14+ 1 254.109 -1.27
255.1167 C20H15+ 1 255.1168 -0.34
256.1118 C19H14N+ 1 256.1121 -1.02
256.1248 C20H16+ 1 256.1247 0.51
257.1199 C19H15N+ 1 257.1199 0.01
258.1276 C19H16N+ 1 258.1277 -0.5
259.1357 C19H17N+ 1 259.1356 0.53
260.1433 C19H18N+ 1 260.1434 -0.21
261.151 C19H19N+ 1 261.1512 -0.6
262.1585 C19H20N+ 1 262.159 -1.91
263.1299 C18H17NO+ 1 263.1305 -2.26
264.1378 C18H18NO+ 1 264.1383 -1.94
265.101 C21H13+ 1 265.1012 -0.64
269.1191 C20H15N+ 1 269.1199 -2.91
270.1272 C20H16N+ 1 270.1277 -1.81
271.1355 C20H17N+ 1 271.1356 -0.26
272.143 C20H18N+ 1 272.1434 -1.31
273.151 C20H19N+ 1 273.1512 -0.78
274.1586 C20H20N+ 1 274.159 -1.48
282.1273 C21H16N+ 1 282.1277 -1.42
283.1355 C21H17N+ 1 283.1356 -0.05
284.1436 C21H18N+ 1 284.1434 0.88
285.1511 C21H19N+ 1 285.1512 -0.45
286.1585 C21H20N+ 1 286.159 -1.98
296.1433 C22H18N+ 1 296.1434 -0.13
298.1589 C22H20N+ 1 298.159 -0.51
310.1579 C23H20N+ 1 310.159 -3.7
PK$NUM_PEAK: 254
PK$PEAK: m/z int. rel.int.
51.023 5875.6 6
53.0022 12288.7 14
53.0386 56660.5 67
55.0178 59092.3 69
55.0543 38112 45
56.0496 5166.7 6
57.0336 4687.1 5
58.0652 8574.4 10
65.0385 62811.7 74
66.0464 9908.7 11
67.0177 17206.4 20
67.0542 67419.7 79
69.0335 10579.4 12
69.0698 8155.8 9
70.065 9300.7 11
77.0383 16142.9 19
78.0464 11960.4 14
79.0542 242841.8 287
81.0335 11095.7 13
81.0698 53602.9 63
83.049 43051.5 50
91.0542 664175.6 785
92.062 17814.1 21
93.0699 58332.2 68
94.0414 11132.3 13
94.0652 10246.4 12
95.0491 141597.6 167
95.0855 7186.4 8
97.0647 21774.1 25
103.0542 99433.5 117
104.0619 24006.1 28
105.0699 273957 324
106.065 44565.5 52
107.0491 124463.6 147
107.0729 104028.2 123
107.0855 14168.7 16
108.0808 5960.1 7
109.0648 41471.5 49
115.0542 266520.6 315
116.062 99070.4 117
117.0573 25301.9 29
117.0698 193875.6 229
118.065 162753.6 192
119.0493 6581.6 7
119.0729 70053.1 82
119.0855 38328.8 45
120.0808 272012.1 321
121.0646 18201.2 21
121.0886 75268.2 89
122.0963 23570 27
127.0542 19026.5 22
128.062 354937.2 419
129.0698 206726.5 244
130.0651 45127.1 53
130.0776 35263.9 41
131.0491 46847.8 55
131.073 43502.4 51
131.0855 64270.6 76
132.057 25699 30
132.0808 83110.8 98
133.0648 84595.5 100
133.0886 116297.7 137
133.1007 6032.3 7
134.0963 844575.6 999
135.0803 37052.4 43
136.1119 2805.7 3
141.0698 193776.5 229
142.065 20930 24
142.0777 72547 85
143.0729 94583.4 111
143.0854 47161.2 55
144.057 47660.6 56
144.0807 139452.4 164
145.0647 104272.7 123
145.0886 50153.9 59
145.1011 15555 18
146.0726 32966.3 38
146.0964 133577.5 158
147.0806 12413.8 14
147.1042 40659.3 48
148.0757 10772.1 12
148.1119 33444.2 39
151.0753 2979.8 3
152.062 66519.4 78
153.0699 130142.8 153
154.0652 10555.3 12
154.0777 64644.3 76
155.0734 18890.7 22
155.0855 88773.2 105
156.0808 129130.4 152
156.0921 17333.6 20
157.0647 38092.3 45
157.0886 133698.5 158
158.0964 205022.3 242
159.0804 47408 56
159.1043 35995.5 42
160.112 26988 31
161.0964 7907.3 9
165.0698 227405.1 268
166.0777 71272.6 84
167.073 10821.9 12
167.0854 85278.6 100
168.0808 28683.8 33
168.0932 15002.5 17
169.0647 17344.1 20
169.0885 22762.3 26
169.1007 22404.3 26
170.0725 7121.6 8
170.0963 139449.1 164
171.0805 11581 13
171.1042 81991 96
172.112 116122.6 137
173.096 6085.6 7
173.12 8180 9
174.0915 3512.8 4
174.1044 5929.4 7
174.1274 6290.6 7
177.0699 13099 15
178.0777 149961.5 177
179.0855 138563.6 163
180.0805 23029.3 27
180.0932 30453.7 36
181.0648 30127.4 35
181.0888 24757.7 29
181.101 27248.4 32
182.0725 21081.1 24
182.0964 50671.5 59
182.1066 4434.1 5
182.1092 4640.5 5
183.0805 19171 22
183.1043 40472.7 47
183.1168 5284.3 6
184.112 95412.8 112
185.0966 5108.3 6
185.1201 14858.5 17
186.1281 8885.7 10
189.0698 23889.3 28
190.0777 31320.3 37
191.0853 93141.8 110
192.081 14888.8 17
192.0933 48912.8 57
193.0887 47806.5 56
193.1011 38412 45
194.073 14017.7 16
194.0964 96087.8 113
194.1072 4936.2 5
195.0804 18137.5 21
195.1043 49274.7 58
195.1157 5034.3 5
196.0885 9454 11
196.112 53203 62
197.0962 16019.2 18
197.1199 21749.8 25
198.1276 39563.9 46
199.1354 5934.5 7
202.0777 50365.3 59
203.0854 70253.1 83
204.0813 8980.9 10
204.0932 29651.2 35
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//
