ACCESSION: MSBNK-LCSB-LU099705
RECORD_TITLE: Mifepristone; 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 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 8510
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8508
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.426 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8621886
MS$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$SPLASH: splash10-003r-1920000000-a246f294009a8936e321
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.85
53.0023 C3HO+ 1 53.0022 1.4
53.0386 C4H5+ 1 53.0386 1.31
55.0179 C3H3O+ 1 55.0178 0.39
55.0543 C4H7+ 1 55.0542 0.93
56.0495 C3H6N+ 1 56.0495 0.53
57.0336 C3H5O+ 1 57.0335 2.27
58.0651 C3H8N+ 1 58.0651 0.4
65.0385 C5H5+ 1 65.0386 -1.17
66.0464 C5H6+ 1 66.0464 0.7
67.0178 C4H3O+ 1 67.0178 0.02
67.0542 C5H7+ 1 67.0542 -0.67
69.0333 C4H5O+ 1 69.0335 -2.5
69.0699 C5H9+ 1 69.0699 0.14
70.0652 C4H8N+ 1 70.0651 0.41
71.0491 C4H7O+ 1 71.0491 -0.03
77.0386 C6H5+ 1 77.0386 -0.19
78.0463 C6H6+ 1 78.0464 -1.14
79.0542 C6H7+ 1 79.0542 -0.69
81.0335 C5H5O+ 1 81.0335 0.06
81.0699 C6H9+ 1 81.0699 -0.23
83.0491 C5H7O+ 1 83.0491 -0.37
91.0542 C7H7+ 1 91.0542 0.12
92.0621 C7H8+ 1 92.0621 0.72
93.0699 C7H9+ 1 93.0699 0.41
94.0414 C6H6O+ 1 94.0413 0.36
94.0651 C6H8N+ 1 94.0651 -0.1
95.0491 C6H7O+ 1 95.0491 0.07
95.0854 C7H11+ 1 95.0855 -1.23
97.0648 C6H9O+ 1 97.0648 0.11
103.0542 C8H7+ 1 103.0542 -0.55
104.0621 C8H8+ 1 104.0621 0.15
105.0699 C8H9+ 1 105.0699 0.26
106.0651 C7H8N+ 1 106.0651 -0.4
107.0491 C7H7O+ 1 107.0491 0.06
107.0729 C7H9N+ 1 107.073 -0.14
107.0854 C8H11+ 1 107.0855 -0.81
108.0808 C7H10N+ 1 108.0808 0.04
109.0648 C7H9O+ 1 109.0648 0.2
115.0542 C9H7+ 1 115.0542 -0.2
116.062 C9H8+ 1 116.0621 -0.03
117.0573 C8H7N+ 1 117.0573 0.15
117.0699 C9H9+ 1 117.0699 -0.07
118.0651 C8H8N+ 1 118.0651 -0.14
119.0488 C8H7O+ 1 119.0491 -2.88
119.073 C8H9N+ 1 119.073 0.54
119.0855 C9H11+ 1 119.0855 -0.13
120.0808 C8H10N+ 1 120.0808 0.19
121.0648 C8H9O+ 1 121.0648 0.2
121.0886 C8H11N+ 1 121.0886 -0.1
122.0963 C8H12N+ 1 122.0964 -0.62
123.0805 C8H11O+ 1 123.0804 0.39
127.0542 C10H7+ 1 127.0542 0.16
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.27
130.0652 C9H8N+ 1 130.0651 0.71
130.0777 C10H10+ 1 130.0777 0.34
131.0491 C9H7O+ 1 131.0491 -0.28
131.0731 C9H9N+ 1 131.073 1.07
131.0855 C10H11+ 1 131.0855 -0.23
132.0568 C9H8O+ 1 132.057 -1.3
132.0808 C9H10N+ 1 132.0808 -0.19
132.0935 C10H12+ 1 132.0934 1.18
133.0649 C9H9O+ 1 133.0648 0.45
133.0886 C9H11N+ 1 133.0886 0.18
133.101 C10H13+ 1 133.1012 -1.33
134.0964 C9H12N+ 1 134.0964 -0.26
135.0804 C9H11O+ 1 135.0804 -0.31
136.1122 C9H14N+ 1 136.1121 0.9
141.0698 C11H9+ 1 141.0699 -0.26
142.0652 C10H8N+ 1 142.0651 0.43
142.0777 C11H10+ 1 142.0777 0.19
143.073 C10H9N+ 1 143.073 0.23
143.0855 C11H11+ 1 143.0855 -0.32
144.057 C10H8O+ 1 144.057 0.08
144.0808 C10H10N+ 1 144.0808 -0.06
144.0934 C11H12+ 1 144.0934 0.34
145.0648 C10H9O+ 1 145.0648 0
145.0887 C10H11N+ 1 145.0886 0.38
145.1012 C11H13+ 1 145.1012 0.15
146.0726 C10H10O+ 1 146.0726 -0.08
146.0964 C10H12N+ 1 146.0964 -0.33
147.0803 C10H11O+ 1 147.0804 -1
147.1042 C10H13N+ 1 147.1043 -0.52
148.0755 C9H10NO+ 1 148.0757 -1.26
148.112 C10H14N+ 1 148.1121 -0.18
149.0596 C9H9O2+ 1 149.0597 -0.58
149.0959 C10H13O+ 1 149.0961 -1.45
150.0912 C9H12NO+ 1 150.0913 -1.09
151.0755 C9H11O2+ 1 151.0754 1.1
152.062 C12H8+ 1 152.0621 -0.02
153.0698 C12H9+ 1 153.0699 -0.19
154.0659 C11H8N+ 1 154.0651 5.01
154.0777 C12H10+ 1 154.0777 0.04
155.0734 C11H9N+ 1 155.073 3.03
155.0856 C12H11+ 1 155.0855 0.26
156.0809 C11H10N+ 1 156.0808 0.59
156.0925 C12H12+ 1 156.0934 -5.49
157.0648 C11H9O+ 1 157.0648 0.26
157.0886 C11H11N+ 1 157.0886 0.12
157.1004 C12H13+ 1 157.1012 -4.85
158.0728 C11H10O+ 1 158.0726 0.95
158.0964 C11H12N+ 1 158.0964 0.05
159.0805 C11H11O+ 1 159.0804 0.49
159.1043 C11H13N+ 1 159.1043 0.17
159.1163 C12H15+ 1 159.1168 -3.3
160.0891 C11H12O+ 1 160.0883 4.99
160.1121 C11H14N+ 1 160.1121 -0.1
161.0962 C11H13O+ 1 161.0961 0.53
161.1203 C11H15N+ 1 161.1199 2.39
162.128 C11H16N+ 1 162.1277 1.64
165.0699 C13H9+ 1 165.0699 0.35
166.0779 C13H10+ 1 166.0777 1.01
167.0733 C12H9N+ 1 167.073 2.22
167.0855 C13H11+ 1 167.0855 0.1
168.0811 C12H10N+ 1 168.0808 1.77
168.0933 C13H12+ 1 168.0934 -0.16
169.065 C12H9O+ 1 169.0648 1.17
169.0889 C12H11N+ 1 169.0886 1.77
169.1012 C13H13+ 1 169.1012 0.04
170.0726 C12H10O+ 1 170.0726 -0.17
170.0964 C12H12N+ 1 170.0964 -0.29
170.1089 C13H14+ 1 170.109 -0.67
171.0807 C12H11O+ 1 171.0804 1.72
171.1042 C12H13N+ 1 171.1043 -0.45
171.1167 C13H15+ 1 171.1168 -1.01
172.112 C12H14N+ 1 172.1121 -0.26
173.0961 C12H13O+ 1 173.0961 0.23
173.1202 C12H15N+ 1 173.1199 1.78
174.104 C12H14O+ 1 174.1039 0.5
174.1274 C12H16N+ 1 174.1277 -1.9
177.0701 C14H9+ 1 177.0699 1.42
178.0777 C14H10+ 1 178.0777 -0.28
179.0855 C14H11+ 1 179.0855 -0.18
180.0807 C13H10N+ 1 180.0808 -0.57
180.0933 C14H12+ 1 180.0934 -0.34
181.0648 C13H9O+ 1 181.0648 -0.1
181.0888 C13H11N+ 1 181.0886 1.3
181.1011 C14H13+ 1 181.1012 -0.4
182.0725 C13H10O+ 1 182.0726 -0.84
182.0966 C13H12N+ 1 182.0964 0.89
182.1094 C14H14+ 1 182.109 2.3
183.0804 C13H11O+ 1 183.0804 -0.23
183.1043 C13H13N+ 1 183.1043 0.32
183.1168 C14H15+ 1 183.1168 0.05
184.1121 C13H14N+ 1 184.1121 0.08
185.0962 C13H13O+ 1 185.0961 0.46
185.1201 C13H15N+ 1 185.1199 1.01
186.1277 C13H16N+ 1 186.1277 -0.05
187.112 C13H15O+ 1 187.1117 1.39
187.1354 C13H17N+ 1 187.1356 -0.68
189.0697 C15H9+ 1 189.0699 -0.9
190.0777 C15H10+ 1 190.0777 -0.23
191.0855 C15H11+ 1 191.0855 -0.21
192.083 C14H10N+ 1 192.0808 11.5
192.0933 C15H12+ 1 192.0934 -0.35
193.0888 C14H11N+ 1 193.0886 0.8
193.1013 C15H13+ 1 193.1012 0.87
194.0733 C14H10O+ 1 194.0726 3.29
194.0966 C14H12N+ 1 194.0964 0.66
194.1091 C15H14+ 1 194.109 0.25
195.0804 C14H11O+ 1 195.0804 -0.07
195.1044 C14H13N+ 1 195.1043 0.84
195.1167 C15H15+ 1 195.1168 -0.74
196.0886 C14H12O+ 1 196.0883 1.52
196.112 C14H14N+ 1 196.1121 -0.3
197.096 C14H13O+ 1 197.0961 -0.48
197.1199 C14H15N+ 1 197.1199 0.11
197.1311 C15H17+ 1 197.1325 -6.95
198.104 C14H14O+ 1 198.1039 0.24
198.1277 C14H16N+ 1 198.1277 -0.17
199.1119 C14H15O+ 1 199.1117 0.57
199.135 C14H17N+ 1 199.1356 -2.67
200.1432 C14H18N+ 1 200.1434 -0.96
202.0779 C16H10+ 1 202.0777 0.89
203.0856 C16H11+ 1 203.0855 0.39
204.0828 C15H10N+ 1 204.0808 10.07
204.0933 C16H12+ 1 204.0934 -0.34
205.0906 C15H11N+ 1 205.0886 9.67
205.1013 C16H13+ 1 205.1012 0.51
206.0967 C15H12N+ 1 206.0964 1.14
206.109 C16H14+ 1 206.109 0.09
207.0802 C15H11O+ 1 207.0804 -1.32
207.1043 C15H13N+ 1 207.1043 0.35
207.1168 C16H15+ 1 207.1168 -0.32
208.0884 C15H12O+ 1 208.0883 0.55
208.1121 C15H14N+ 1 208.1121 0.01
209.0962 C15H13O+ 1 209.0961 0.72
209.12 C15H15N+ 1 209.1199 0.41
209.1316 C16H17+ 1 209.1325 -4.2
210.1277 C15H16N+ 1 210.1277 -0.08
211.1008 C14H13NO+ 1 211.0992 7.58
211.1114 C15H15O+ 1 211.1117 -1.76
211.1358 C15H17N+ 1 211.1356 1.32
212.1075 C14H14NO+ 1 212.107 2.32
212.1198 C15H16O+ 1 212.1196 0.87
212.143 C15H18N+ 1 212.1434 -1.89
213.1148 C14H15NO+ 1 213.1148 0.12
215.0856 C17H11+ 1 215.0855 0.11
216.0936 C17H12+ 1 216.0934 1.27
217.0895 C16H11N+ 1 217.0886 4.05
217.1011 C17H13+ 1 217.1012 -0.47
218.0965 C16H12N+ 1 218.0964 0.28
218.1091 C17H14+ 1 218.109 0.61
219.0806 C16H11O+ 1 219.0804 0.54
219.1045 C16H13N+ 1 219.1043 1.21
219.117 C17H15+ 1 219.1168 0.57
220.1122 C16H14N+ 1 220.1121 0.4
220.1232 C17H16+ 1 220.1247 -6.54
221.0963 C16H13O+ 1 221.0961 1.07
221.1199 C16H15N+ 1 221.1199 0.08
221.1312 C17H17+ 1 221.1325 -5.93
222.1277 C16H16N+ 1 222.1277 -0.23
223.0998 C15H13NO+ 1 223.0992 2.64
223.112 C16H15O+ 1 223.1117 0.98
223.1357 C16H17N+ 1 223.1356 0.75
223.1478 C17H19+ 1 223.1481 -1.65
224.1071 C15H14NO+ 1 224.107 0.34
224.1434 C16H18N+ 1 224.1434 0.16
225.1147 C15H15NO+ 1 225.1148 -0.72
225.1274 C16H17O+ 1 225.1274 -0.12
225.1509 C16H19N+ 1 225.1512 -1.5
226.123 C15H16NO+ 1 226.1226 1.67
226.159 C16H20N+ 1 226.159 -0.19
227.0858 C18H11+ 1 227.0855 1.16
228.0933 C18H12+ 1 228.0934 -0.29
229.1012 C18H13+ 1 229.1012 -0.06
230.0963 C17H12N+ 1 230.0964 -0.48
230.1091 C18H14+ 1 230.109 0.5
231.1041 C17H13N+ 1 231.1043 -0.45
231.1171 C18H15+ 1 231.1168 0.99
232.1121 C17H14N+ 1 232.1121 -0.09
232.1251 C18H16+ 1 232.1247 1.73
233.0961 C17H13O+ 1 233.0961 0.15
233.12 C17H15N+ 1 233.1199 0.46
233.1324 C18H17+ 1 233.1325 -0.21
234.1277 C17H16N+ 1 234.1277 0.09
235.112 C17H15O+ 1 235.1117 1.11
235.1356 C17H17N+ 1 235.1356 0.05
236.1434 C17H18N+ 1 236.1434 -0.05
237.1147 C16H15NO+ 1 237.1148 -0.31
237.1278 C17H17O+ 1 237.1274 1.67
237.1513 C17H19N+ 1 237.1512 0.23
238.1226 C16H16NO+ 1 238.1226 -0.09
238.1593 C17H20N+ 1 238.159 0.96
239.0858 C19H11+ 1 239.0855 1.09
239.131 C16H17NO+ 1 239.1305 2.1
240.1383 C16H18NO+ 1 240.1383 0.02
241.1011 C19H13+ 1 241.1012 -0.32
242.1094 C19H14+ 1 242.109 1.53
242.1542 C16H20NO+ 1 242.1539 1.15
243.1045 C18H13N+ 1 243.1043 1.18
243.1169 C19H15+ 1 243.1168 0.42
244.1119 C18H14N+ 1 244.1121 -0.86
244.1249 C19H16+ 1 244.1247 1.13
245.1203 C18H15N+ 1 245.1199 1.54
245.1326 C19H17+ 1 245.1325 0.47
246.1045 C18H14O+ 1 246.1039 2.2
246.1276 C18H16N+ 1 246.1277 -0.68
247.1122 C18H15O+ 1 247.1117 1.84
247.1355 C18H17N+ 1 247.1356 -0.22
247.1488 C19H19+ 1 247.1481 2.86
248.1435 C18H18N+ 1 248.1434 0.3
249.1514 C18H19N+ 1 249.1512 0.75
250.1227 C17H16NO+ 1 250.1226 0.26
250.1591 C18H20N+ 1 250.159 0.28
251.1306 C17H17NO+ 1 251.1305 0.7
251.1665 C18H21N+ 1 251.1669 -1.46
252.0932 C20H12+ 1 252.0934 -0.54
252.138 C17H18NO+ 1 252.1383 -1.09
253.1012 C20H13+ 1 253.1012 -0.03
254.1104 C20H14+ 1 254.109 5.46
255.117 C20H15+ 1 255.1168 0.73
256.1114 C19H14N+ 1 256.1121 -2.57
256.1253 C20H16+ 1 256.1247 2.66
257.1198 C19H15N+ 1 257.1199 -0.23
258.1278 C19H16N+ 1 258.1277 0.21
259.1354 C19H17N+ 1 259.1356 -0.77
260.1434 C19H18N+ 1 260.1434 0.02
261.1511 C19H19N+ 1 261.1512 -0.48
262.1593 C19H20N+ 1 262.159 1.11
263.1663 C19H21N+ 1 263.1669 -1.94
264.1384 C18H18NO+ 1 264.1383 0.26
265.1009 C21H13+ 1 265.1012 -1.1
265.1461 C18H19NO+ 1 265.1461 -0.01
266.1536 C18H20NO+ 1 266.1539 -1.31
269.1191 C20H15N+ 1 269.1199 -3.03
270.1276 C20H16N+ 1 270.1277 -0.45
271.1356 C20H17N+ 1 271.1356 0.19
272.1433 C20H18N+ 1 272.1434 -0.19
273.1514 C20H19N+ 1 273.1512 0.56
274.1588 C20H20N+ 1 274.159 -0.82
275.1663 C20H21N+ 1 275.1669 -2.18
276.138 C19H18NO+ 1 276.1383 -0.96
276.1751 C20H22N+ 1 276.1747 1.66
278.1537 C19H20NO+ 1 278.1539 -0.81
280.1693 C19H22NO+ 1 280.1696 -0.99
282.1281 C21H16N+ 1 282.1277 1.5
283.1343 C21H17N+ 1 283.1356 -4.25
284.1433 C21H18N+ 1 284.1434 -0.2
285.1514 C21H19N+ 1 285.1512 0.73
286.1594 C21H20N+ 1 286.159 1.33
287.1663 C21H21N+ 1 287.1669 -1.9
288.1746 C21H22N+ 1 288.1747 -0.24
290.1544 C20H20NO+ 1 290.1539 1.61
296.1433 C22H18N+ 1 296.1434 -0.23
297.1511 C22H19N+ 1 297.1512 -0.47
298.1593 C22H20N+ 1 298.159 0.82
299.1671 C22H21N+ 1 299.1669 0.78
300.1753 C22H22N+ 1 300.1747 2.06
302.1545 C21H20NO+ 1 302.1539 1.9
310.1587 C23H20N+ 1 310.159 -0.94
311.1666 C23H21N+ 1 311.1669 -0.88
312.1748 C23H22N+ 1 312.1747 0.36
314.1526 C22H20NO+ 1 314.1539 -4.16
314.1915 C23H24N+ 1 314.1903 3.68
316.1694 C22H22NO+ 1 316.1696 -0.63
317.1773 C22H23NO+ 1 317.1774 -0.47
338.1892 C25H24N+ 1 338.1903 -3.35
PK$NUM_PEAK: 319
PK$PEAK: m/z int. rel.int.
51.023 3263.8 3
53.0023 7667.6 7
53.0386 30570.8 29
55.0179 53962.9 52
55.0543 43727.2 42
56.0495 4965.9 4
57.0336 4060.7 3
58.0651 9441 9
65.0385 28077.7 27
66.0464 3893.7 3
67.0178 12429.4 12
67.0542 64558.9 63
69.0333 12770.8 12
69.0699 11319.4 11
70.0652 10333.8 10
71.0491 4046.6 3
77.0386 7724.6 7
78.0463 3140.8 3
79.0542 174802.3 170
81.0335 6986 6
81.0699 59052 57
83.0491 50978.4 49
91.0542 452461.5 441
92.0621 9747.6 9
93.0699 89528.4 87
94.0414 4898.2 4
94.0651 7690.9 7
95.0491 78846.6 76
95.0854 15173.6 14
97.0648 37404.3 36
103.0542 44685.2 43
104.0621 10666.2 10
105.0699 266814.8 260
106.0651 19442.9 18
107.0491 109857.3 107
107.0729 109441.5 106
107.0854 32158.9 31
108.0808 9574.3 9
109.0648 61919.9 60
115.0542 121725.8 118
116.062 59851.9 58
117.0573 17423.9 17
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//
