ACCESSION: MSBNK-LCSB-LU099704
RECORD_TITLE: Mifepristone; LC-ESI-QFT; MS2; CE: 60; 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 8508
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8506
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 9322901
MS$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$SPLASH: splash10-001i-1930000000-08bdb84174673188fdd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.81
55.0179 C3H3O+ 1 55.0178 0.66
55.0543 C4H7+ 1 55.0542 0.44
56.0494 C3H6N+ 1 56.0495 -1.24
57.0334 C3H5O+ 1 57.0335 -0.81
58.065 C3H8N+ 1 58.0651 -2.42
65.0385 C5H5+ 1 65.0386 -1.76
67.0177 C4H3O+ 1 67.0178 -2.71
67.0541 C5H7+ 1 67.0542 -1.35
69.0333 C4H5O+ 1 69.0335 -2.5
69.0697 C5H9+ 1 69.0699 -2.73
70.0649 C4H8N+ 1 70.0651 -2.53
71.049 C4H7O+ 1 71.0491 -1.96
79.0541 C6H7+ 1 79.0542 -0.98
81.0334 C5H5O+ 1 81.0335 -1.16
81.0698 C6H9+ 1 81.0699 -0.98
83.0491 C5H7O+ 1 83.0491 -0.37
84.0806 C5H10N+ 1 84.0808 -2.64
91.0542 C7H7+ 1 91.0542 -0.22
92.0618 C7H8+ 1 92.0621 -2.34
93.0699 C7H9+ 1 93.0699 -0.08
95.0491 C6H7O+ 1 95.0491 -0.01
95.0855 C7H11+ 1 95.0855 -0.1
97.0648 C6H9O+ 1 97.0648 -0.28
103.0541 C8H7+ 1 103.0542 -1
105.0699 C8H9+ 1 105.0699 -0.1
106.0653 C7H8N+ 1 106.0651 1.55
107.0491 C7H7O+ 1 107.0491 -0.16
107.0729 C7H9N+ 1 107.073 -0.42
107.0854 C8H11+ 1 107.0855 -0.81
108.0806 C7H10N+ 1 108.0808 -1.58
109.0648 C7H9O+ 1 109.0648 -0.22
109.1011 C8H13+ 1 109.1012 -0.92
111.0805 C7H11O+ 1 111.0804 0.76
115.0542 C9H7+ 1 115.0542 -0.4
116.0621 C9H8+ 1 116.0621 0.23
117.0571 C8H7N+ 1 117.0573 -1.48
117.0699 C9H9+ 1 117.0699 -0.13
118.065 C8H8N+ 1 118.0651 -0.66
119.0855 C9H11+ 1 119.0855 -0.19
120.0807 C8H10N+ 1 120.0808 -0.32
121.0647 C8H9O+ 1 121.0648 -0.55
121.0886 C8H11N+ 1 121.0886 -0.22
121.1012 C9H13+ 1 121.1012 0.26
122.0964 C8H12N+ 1 122.0964 -0.5
123.0803 C8H11O+ 1 123.0804 -1.22
125.096 C8H13O+ 1 125.0961 -0.77
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.63
130.0651 C9H8N+ 1 130.0651 -0.58
130.0777 C10H10+ 1 130.0777 0.1
131.049 C9H7O+ 1 131.0491 -1.21
131.0734 C9H9N+ 1 131.073 3.17
131.0855 C10H11+ 1 131.0855 -0.11
132.0568 C9H8O+ 1 132.057 -0.95
132.0808 C9H10N+ 1 132.0808 0.04
132.0933 C10H12+ 1 132.0934 -0.56
133.0647 C9H9O+ 1 133.0648 -0.35
133.0886 C9H11N+ 1 133.0886 -0.17
133.1011 C10H13+ 1 133.1012 -0.88
134.0964 C9H12N+ 1 134.0964 -0.49
135.0803 C9H11O+ 1 135.0804 -0.76
136.1123 C9H14N+ 1 136.1121 1.35
137.0958 C9H13O+ 1 137.0961 -2.27
141.0698 C11H9+ 1 141.0699 -0.69
142.0778 C11H10+ 1 142.0777 0.73
143.0728 C10H9N+ 1 143.073 -1.37
143.0855 C11H11+ 1 143.0855 -0.21
144.057 C10H8O+ 1 144.057 -0.02
144.0807 C10H10N+ 1 144.0808 -0.28
144.0933 C11H12+ 1 144.0934 -0.51
145.0647 C10H9O+ 1 145.0648 -0.42
145.0887 C10H11N+ 1 145.0886 1.01
145.101 C11H13+ 1 145.1012 -0.9
146.0725 C10H10O+ 1 146.0726 -0.5
146.0964 C10H12N+ 1 146.0964 -0.33
147.0804 C10H11O+ 1 147.0804 -0.06
147.1041 C10H13N+ 1 147.1043 -0.72
147.1166 C11H15+ 1 147.1168 -1.68
148.0755 C9H10NO+ 1 148.0757 -1.05
148.112 C10H14N+ 1 148.1121 -0.7
149.096 C10H13O+ 1 149.0961 -0.63
150.0915 C9H12NO+ 1 150.0913 0.84
151.075 C9H11O2+ 1 151.0754 -2.54
152.0622 C12H8+ 1 152.0621 0.69
153.0699 C12H9+ 1 153.0699 -0.09
154.0778 C12H10+ 1 154.0777 0.33
155.0854 C12H11+ 1 155.0855 -0.53
156.0811 C11H10N+ 1 156.0808 2.15
156.0933 C12H12+ 1 156.0934 -0.6
157.0647 C11H9O+ 1 157.0648 -0.42
157.0887 C11H11N+ 1 157.0886 0.51
157.1008 C12H13+ 1 157.1012 -2.23
158.0726 C11H10O+ 1 158.0726 -0.4
158.0964 C11H12N+ 1 158.0964 -0.24
159.0804 C11H11O+ 1 159.0804 -0.28
159.1042 C11H13N+ 1 159.1043 -0.03
159.1169 C12H15+ 1 159.1168 0.34
160.0881 C11H12O+ 1 160.0883 -1.11
160.112 C11H14N+ 1 160.1121 -0.19
161.096 C11H13O+ 1 161.0961 -0.61
161.1199 C11H15N+ 1 161.1199 0.12
162.1276 C11H16N+ 1 162.1277 -0.62
165.0699 C13H9+ 1 165.0699 -0.02
166.0777 C13H10+ 1 166.0777 -0.19
167.0855 C13H11+ 1 167.0855 -0.27
168.0933 C13H12+ 1 168.0934 -0.07
169.0646 C12H9O+ 1 169.0648 -0.91
169.0886 C12H11N+ 1 169.0886 -0.13
169.1011 C13H13+ 1 169.1012 -0.23
170.0728 C12H10O+ 1 170.0726 1
170.0963 C12H12N+ 1 170.0964 -0.74
170.109 C13H14+ 1 170.109 -0.04
171.0806 C12H11O+ 1 171.0804 0.92
171.1042 C12H13N+ 1 171.1043 -0.28
171.1164 C13H15+ 1 171.1168 -2.25
172.112 C12H14N+ 1 172.1121 -0.53
173.0961 C12H13O+ 1 173.0961 -0.04
173.1198 C12H15N+ 1 173.1199 -0.51
174.0911 C11H12NO+ 1 174.0913 -1.15
174.1038 C12H14O+ 1 174.1039 -0.55
174.1278 C12H16N+ 1 174.1277 0.56
175.1117 C12H15O+ 1 175.1117 -0.01
175.1355 C12H17N+ 1 175.1356 -0.22
177.0698 C14H9+ 1 177.0699 -0.3
178.0777 C14H10+ 1 178.0777 -0.11
179.0854 C14H11+ 1 179.0855 -0.44
180.0931 C14H12+ 1 180.0934 -1.52
181.065 C13H9O+ 1 181.0648 0.99
181.1011 C14H13+ 1 181.1012 -0.32
182.0727 C13H10O+ 1 182.0726 0.25
182.0967 C13H12N+ 1 182.0964 1.48
182.1091 C14H14+ 1 182.109 0.46
183.0806 C13H11O+ 1 183.0804 0.68
183.1043 C13H13N+ 1 183.1043 0.4
183.1168 C14H15+ 1 183.1168 -0.28
184.0884 C13H12O+ 1 184.0883 0.69
184.112 C13H14N+ 1 184.1121 -0.41
185.0962 C13H13O+ 1 185.0961 0.62
185.1199 C13H15N+ 1 185.1199 0.26
185.1318 C14H17+ 1 185.1325 -3.79
186.104 C13H14O+ 1 186.1039 0.23
186.1277 C13H16N+ 1 186.1277 -0.13
187.1114 C13H15O+ 1 187.1117 -1.79
187.1358 C13H17N+ 1 187.1356 1.11
188.1068 C12H14NO+ 1 188.107 -1.1
188.1434 C13H18N+ 1 188.1434 -0.01
190.0776 C15H10+ 1 190.0777 -0.64
190.1222 C12H16NO+ 1 190.1226 -2.17
191.0853 C15H11+ 1 191.0855 -0.93
192.0933 C15H12+ 1 192.0934 -0.19
193.0904 C14H11N+ 1 193.0886 9.1
193.1012 C15H13+ 1 193.1012 0.07
194.0726 C14H10O+ 1 194.0726 -0.33
194.0966 C14H12N+ 1 194.0964 0.74
194.1091 C15H14+ 1 194.109 0.33
195.0805 C14H11O+ 1 195.0804 0.17
195.1057 C14H13N+ 1 195.1043 7.49
195.1162 C15H15+ 1 195.1168 -3.32
196.0884 C14H12O+ 1 196.0883 0.74
196.1121 C14H14N+ 1 196.1121 0.09
196.1235 C15H16+ 1 196.1247 -5.68
197.0961 C14H13O+ 1 197.0961 0.22
197.12 C14H15N+ 1 197.1199 0.42
197.132 C15H17+ 1 197.1325 -2.46
198.1039 C14H14O+ 1 198.1039 -0.14
198.1277 C14H16N+ 1 198.1277 -0.09
199.1118 C14H15O+ 1 199.1117 0.27
199.1355 C14H17N+ 1 199.1356 -0.14
200.1078 C13H14NO+ 1 200.107 4.04
200.1195 C14H16O+ 1 200.1196 -0.47
200.1433 C14H18N+ 1 200.1434 -0.42
201.1273 C14H17O+ 1 201.1274 -0.67
202.0782 C16H10+ 1 202.0777 2.55
203.0855 C16H11+ 1 203.0855 -0.29
204.0935 C16H12+ 1 204.0934 0.78
205.1012 C16H13+ 1 205.1012 0.29
206.0971 C15H12N+ 1 206.0964 3.51
206.109 C16H14+ 1 206.109 -0.13
207.0805 C15H11O+ 1 207.0804 0.31
207.1042 C15H13N+ 1 207.1043 -0.16
207.1167 C16H15+ 1 207.1168 -0.55
208.0884 C15H12O+ 1 208.0883 0.48
208.1122 C15H14N+ 1 208.1121 0.67
208.1245 C16H16+ 1 208.1247 -0.81
209.0961 C15H13O+ 1 209.0961 -0.15
209.1199 C15H15N+ 1 209.1199 0.19
209.1324 C16H17+ 1 209.1325 -0.19
210.1038 C15H14O+ 1 210.1039 -0.49
210.1276 C15H16N+ 1 210.1277 -0.59
211.101 C14H13NO+ 1 211.0992 8.88
211.1116 C15H15O+ 1 211.1117 -0.74
211.1354 C15H17N+ 1 211.1356 -0.92
212.108 C14H14NO+ 1 212.107 4.55
212.1197 C15H16O+ 1 212.1196 0.58
212.1433 C15H18N+ 1 212.1434 -0.16
213.1147 C14H15NO+ 1 213.1148 -0.31
213.1274 C15H17O+ 1 213.1274 -0.11
213.1514 C15H19N+ 1 213.1512 0.87
214.1232 C14H16NO+ 1 214.1226 2.71
214.135 C15H18O+ 1 214.1352 -1.08
214.1592 C15H20N+ 1 214.159 0.61
215.0855 C17H11+ 1 215.0855 -0.31
215.1074 C14H15O2+ 1 215.1067 3.47
216.0934 C17H12+ 1 216.0934 0.07
217.1012 C17H13+ 1 217.1012 0.24
218.109 C17H14+ 1 218.109 -0.09
219.081 C16H11O+ 1 219.0804 2.35
219.1047 C16H13N+ 1 219.1043 2.25
219.1169 C17H15+ 1 219.1168 0.5
220.0879 C16H12O+ 1 220.0883 -1.45
220.112 C16H14N+ 1 220.1121 -0.22
220.1235 C17H16+ 1 220.1247 -5.09
221.0956 C16H13O+ 1 221.0961 -2.38
221.1201 C16H15N+ 1 221.1199 0.98
221.1324 C17H17+ 1 221.1325 -0.34
222.1039 C16H14O+ 1 222.1039 -0.07
222.1277 C16H16N+ 1 222.1277 -0.16
223.1118 C16H15O+ 1 223.1117 0.23
223.1356 C16H17N+ 1 223.1356 0.21
223.1477 C17H19+ 1 223.1481 -2.13
224.1076 C15H14NO+ 1 224.107 2.52
224.1433 C16H18N+ 1 224.1434 -0.18
225.1147 C15H15NO+ 1 225.1148 -0.38
225.1275 C16H17O+ 1 225.1274 0.35
225.1512 C16H19N+ 1 225.1512 -0.22
226.1223 C15H16NO+ 1 226.1226 -1.63
226.1585 C16H20N+ 1 226.159 -2.14
227.1307 C15H17NO+ 1 227.1305 1.09
227.1432 C16H19O+ 1 227.143 0.67
228.0937 C18H12+ 1 228.0934 1.32
228.1381 C15H18NO+ 1 228.1383 -0.76
229.1015 C18H13+ 1 229.1012 1.47
230.1092 C18H14+ 1 230.109 0.83
231.105 C17H13N+ 1 231.1043 3.24
231.116 C18H15+ 1 231.1168 -3.7
232.112 C17H14N+ 1 232.1121 -0.23
232.1245 C18H16+ 1 232.1247 -0.7
233.0961 C17H13O+ 1 233.0961 0.15
233.1196 C17H15N+ 1 233.1199 -1.25
233.133 C18H17+ 1 233.1325 2.15
234.1046 C17H14O+ 1 234.1039 2.98
234.1277 C17H16N+ 1 234.1277 0.02
234.1403 C18H18+ 1 234.1403 0.14
235.112 C17H15O+ 1 235.1117 0.98
235.1355 C17H17N+ 1 235.1356 -0.4
235.1478 C18H19+ 1 235.1481 -1.45
236.1202 C17H16O+ 1 236.1196 2.88
236.1433 C17H18N+ 1 236.1434 -0.5
237.1156 C16H15NO+ 1 237.1148 3.36
237.128 C17H17O+ 1 237.1274 2.51
237.1511 C17H19N+ 1 237.1512 -0.22
238.1228 C16H16NO+ 1 238.1226 0.49
238.159 C17H20N+ 1 238.159 -0.19
239.107 C16H15O2+ 1 239.1067 1.23
239.1304 C16H17NO+ 1 239.1305 -0.45
239.1431 C17H19O+ 1 239.143 0.31
239.1662 C17H21N+ 1 239.1669 -2.65
240.1384 C16H18NO+ 1 240.1383 0.4
240.1746 C17H22N+ 1 240.1747 -0.52
241.1462 C16H19NO+ 1 241.1461 0.56
242.1093 C19H14+ 1 242.109 1.22
242.1538 C16H20NO+ 1 242.1539 -0.62
243.1169 C19H15+ 1 243.1168 0.48
244.1115 C18H14N+ 1 244.1121 -2.3
244.1246 C19H16+ 1 244.1247 -0.12
245.1199 C18H15N+ 1 245.1199 -0.02
245.1332 C19H17+ 1 245.1325 2.89
246.1044 C18H14O+ 1 246.1039 1.89
246.1272 C18H16N+ 1 246.1277 -2.17
247.1114 C18H15O+ 1 247.1117 -1.49
247.1355 C18H17N+ 1 247.1356 -0.34
248.1432 C18H18N+ 1 248.1434 -0.87
249.1509 C18H19N+ 1 249.1512 -1.15
249.1649 C19H21+ 1 249.1638 4.41
250.123 C17H16NO+ 1 250.1226 1.54
250.1363 C18H18O+ 1 250.1352 4.21
250.1588 C18H20N+ 1 250.159 -1
251.1305 C17H17NO+ 1 251.1305 0.22
251.1434 C18H19O+ 1 251.143 1.48
251.1675 C18H21N+ 1 251.1669 2.49
252.1384 C17H18NO+ 1 252.1383 0.36
252.1515 C18H20O+ 1 252.1509 2.41
252.1734 C18H22N+ 1 252.1747 -5
253.1462 C17H19NO+ 1 253.1461 0.2
254.1543 C17H20NO+ 1 254.1539 1.31
255.117 C20H15+ 1 255.1168 0.79
257.12 C19H15N+ 1 257.1199 0.25
258.1278 C19H16N+ 1 258.1277 0.21
259.1354 C19H17N+ 1 259.1356 -0.41
260.1433 C19H18N+ 1 260.1434 -0.45
261.1279 C19H17O+ 1 261.1274 1.76
261.151 C19H19N+ 1 261.1512 -0.6
262.159 C19H20N+ 1 262.159 -0.28
263.1297 C18H17NO+ 1 263.1305 -2.95
263.1661 C19H21N+ 1 263.1669 -2.87
264.1387 C18H18NO+ 1 264.1383 1.64
264.175 C19H22N+ 1 264.1747 1.38
265.1459 C18H19NO+ 1 265.1461 -0.81
266.1537 C18H20NO+ 1 266.1539 -0.85
267.1614 C18H21NO+ 1 267.1618 -1.34
269.1538 C18H21O2+ 1 269.1536 0.66
271.1355 C20H17N+ 1 271.1356 -0.26
272.1434 C20H18N+ 1 272.1434 0.15
273.151 C20H19N+ 1 273.1512 -0.67
274.1589 C20H20N+ 1 274.159 -0.37
275.1663 C20H21N+ 1 275.1669 -1.96
276.1376 C19H18NO+ 1 276.1383 -2.62
276.1742 C20H22N+ 1 276.1747 -1.66
277.1825 C20H23N+ 1 277.1825 0.07
278.1542 C19H20NO+ 1 278.1539 0.83
278.1903 C20H24N+ 1 278.1903 0.04
279.1616 C19H21NO+ 1 279.1618 -0.63
280.1698 C19H22NO+ 1 280.1696 0.75
281.1765 C19H23NO+ 1 281.1774 -3.19
284.1432 C21H18N+ 1 284.1434 -0.52
285.1514 C21H19N+ 1 285.1512 0.62
286.1588 C21H20N+ 1 286.159 -0.7
287.1668 C21H21N+ 1 287.1669 -0.31
288.1745 C21H22N+ 1 288.1747 -0.45
289.1832 C21H23N+ 1 289.1825 2.26
290.1901 C21H24N+ 1 290.1903 -0.73
291.1621 C20H21NO+ 1 291.1618 1.25
296.1438 C22H18N+ 1 296.1434 1.42
297.1518 C22H19N+ 1 297.1512 1.89
298.159 C22H20N+ 1 298.159 -0.2
299.1671 C22H21N+ 1 299.1669 0.78
300.1742 C22H22N+ 1 300.1747 -1.7
301.1828 C22H23N+ 1 301.1825 1.1
302.1542 C21H20NO+ 1 302.1539 0.89
302.1908 C22H24N+ 1 302.1903 1.57
304.1707 C21H22NO+ 1 304.1696 3.52
305.1762 C21H23NO+ 1 305.1774 -3.93
306.1852 C21H24NO+ 1 306.1852 -0.17
310.1593 C23H20N+ 1 310.159 1.03
311.1664 C23H21N+ 1 311.1669 -1.46
312.176 C23H22N+ 1 312.1747 4.37
313.182 C23H23N+ 1 313.1825 -1.53
314.19 C23H24N+ 1 314.1903 -0.98
315.1993 C23H25N+ 1 315.1982 3.54
316.1695 C22H22NO+ 1 316.1696 -0.24
317.1771 C22H23NO+ 1 317.1774 -0.95
318.1851 C22H24NO+ 1 318.1852 -0.41
319.1937 C22H25NO+ 1 319.1931 2.04
320.2013 C22H26NO+ 1 320.2009 1.24
324.1746 C24H22N+ 1 324.1747 -0.18
326.1903 C24H24N+ 1 326.1903 -0.15
328.1707 C23H22NO+ 1 328.1696 3.34
328.2068 C24H26N+ 1 328.206 2.38
330.1854 C23H24NO+ 1 330.1852 0.48
332.2011 C23H26NO+ 1 332.2009 0.68
333.2091 C23H27NO+ 1 333.2087 1.1
338.1907 C25H24N+ 1 338.1903 1.07
339.1967 C25H25N+ 1 339.1982 -4.19
340.2066 C25H26N+ 1 340.206 1.89
342.1868 C24H24NO+ 1 342.1852 4.61
344.2015 C24H26NO+ 1 344.2009 1.68
346.2169 C24H28NO+ 1 346.2165 0.98
354.2224 C26H28N+ 1 354.2216 2.14
358.217 C25H28NO+ 1 358.2165 1.25
372.2322 C26H30NO+ 1 372.2322 -0.04
400.2286 C27H30NO2+ 1 400.2271 3.68
415.2511 C28H33NO2+ 1 415.2506 1.13
PK$NUM_PEAK: 363
PK$PEAK: m/z int. rel.int.
53.0386 10596.5 9
55.0179 39542.7 33
55.0543 28740.2 24
56.0494 3198.9 2
57.0334 3242.2 2
58.065 5586.1 4
65.0385 13893.2 11
67.0177 10805.8 9
67.0541 61181.6 52
69.0333 12728.1 10
69.0697 14234.1 12
70.0649 6613 5
71.049 5460.9 4
79.0541 122354.9 104
81.0334 4424.5 3
81.0698 64297.4 55
83.0491 49727.7 42
84.0806 2991.1 2
91.0542 258215.4 221
92.0618 5200.9 4
93.0699 110916.6 95
95.0491 48633.7 41
95.0855 28717.4 24
97.0648 65021.7 55
103.0541 27725 23
105.0699 200767 172
106.0653 9041.9 7
107.0491 90974.7 77
107.0729 65797.4 56
107.0854 51194.6 43
108.0806 5769 4
109.0648 89834.2 76
109.1011 7200.7 6
111.0805 6147.5 5
115.0542 52879.8 45
116.0621 24925.6 21
117.0571 8285 7
117.0699 160645.4 137
118.065 36028.9 30
119.0855 127798.5 109
120.0807 136206.2 116
121.0647 31595.4 27
121.0886 158888.2 136
121.1012 11588.2 9
122.0964 134499.5 115
123.0803 23120 19
125.096 4404.5 3
128.062 80643.2 69
129.0698 162972.9 139
130.0651 11462.4 9
130.0777 30143.4 25
131.049 27449.8 23
131.0734 20497.5 17
131.0855 144282 123
132.0568 9462.8 8
132.0808 44371.4 38
132.0933 7757.6 6
133.0647 152785.6 130
133.0886 72120.4 61
133.1011 45499.9 38
134.0964 1165654.6 999
135.0803 176787.8 151
136.1123 6053.1 5
137.0958 4080 3
141.0698 87083.1 74
142.0778 37164.7 31
143.0728 8195.3 7
143.0855 100853.2 86
144.057 24522.3 21
144.0807 59536.2 51
144.0933 10355.3 8
145.0647 84649.1 72
145.0887 44103 37
145.101 60629.1 51
146.0725 34353.6 29
146.0964 89666.4 76
147.0804 54038.7 46
147.1041 69920.4 59
147.1166 5523.1 4
148.0755 49437 42
148.112 180217.8 154
149.096 23903.3 20
150.0915 6921.7 5
151.075 6508.7 5
152.0622 10309.1 8
153.0699 36179.5 31
154.0778 31089.9 26
155.0854 113081.1 96
156.0811 16307.8 13
156.0933 18248.1 15
157.0647 48681.9 41
157.0887 59266 50
157.1008 41124.3 35
158.0726 15019.3 12
158.0964 220407 188
159.0804 138121.6 118
159.1042 85749 73
159.1169 11191.3 9
160.0881 13924.1 11
160.112 109701.7 94
161.096 85786.9 73
161.1199 15571.6 13
162.1276 29591.1 25
165.0699 59778.6 51
166.0777 33609.7 28
167.0855 72729.5 62
168.0933 19772 16
169.0646 9257.6 7
169.0886 4632 3
169.1011 68316.9 58
170.0728 7003.5 6
170.0963 36659.2 31
170.109 5666.2 4
171.0806 29193.7 25
171.1042 104471.9 89
171.1164 13933.2 11
172.112 347342.9 297
173.0961 61432.8 52
173.1198 50734.4 43
174.0911 6256.2 5
174.1038 58481.4 50
174.1278 31904.2 27
175.1117 10902.7 9
175.1355 14155.9 12
177.0698 3079.4 2
178.0777 34753 29
179.0854 80906 69
180.0931 27028.6 23
181.065 14351.5 12
181.1011 61592.1 52
182.0727 13205.3 11
182.0967 13499.1 11
182.1091 11941.1 10
183.0806 27982.3 23
183.1043 32234.7 27
183.1168 35137.2 30
184.0884 7784.9 6
184.112 88608 75
185.0962 24880.4 21
185.1199 61287.4 52
185.1318 6961.6 5
186.104 4799.1 4
186.1277 56850 48
187.1114 11001.4 9
187.1358 7918.4 6
188.1068 4374 3
188.1434 7715.5 6
190.0776 6602.2 5
190.1222 3080.9 2
191.0853 39318.5 33
192.0933 49740.6 42
193.0904 5008.2 4
193.1012 63186.4 54
194.0726 9613.1 8
194.0966 29337.2 25
194.1091 14255.9 12
195.0805 19192.7 16
195.1057 19971.9 17
195.1162 27647 23
196.0884 14882.1 12
196.1121 21791.3 18
196.1235 4172.8 3
197.0961 36092.7 30
197.12 40344.5 34
197.132 8777.8 7
198.1039 9883.9 8
198.1277 75426.7 64
199.1118 18244.4 15
199.1355 40269.8 34
200.1078 3634.9 3
200.1195 5292.2 4
200.1433 18577.4 15
201.1273 8029.1 6
202.0782 9473.5 8
203.0855 19647.3 16
204.0935 13892.6 11
205.1012 28557.4 24
206.0971 4834.7 4
206.109 19229.9 16
207.0805 10108.7 8
207.1042 37728.6 32
207.1167 31617.4 27
208.0884 10968.2 9
208.1122 84187.8 72
208.1245 8605.5 7
209.0961 23290.8 19
209.1199 65883.2 56
209.1324 17681.2 15
210.1038 11993.9 10
210.1276 75625.9 64
211.101 4707.7 4
211.1116 36155.6 30
211.1354 27336.8 23
212.108 5597.7 4
212.1197 8079.3 6
212.1433 33521.9 28
213.1147 7540.6 6
213.1274 10330.9 8
213.1514 15609.1 13
214.1232 7063 6
214.135 3269.7 2
214.1592 4255.7 3
215.0855 12509.2 10
215.1074 3266.5 2
216.0934 10583.4 9
217.1012 26054.3 22
218.109 17338.4 14
219.081 5457.3 4
219.1047 4439.4 3
219.1169 24591 21
220.0879 7038 6
220.112 22491 19
220.1235 5793.7 4
221.0956 20507 17
221.1201 59464.7 50
221.1324 11006 9
222.1039 9592.2 8
222.1277 123261.5 105
223.1118 27290.9 23
223.1356 85477.6 73
223.1477 8312 7
224.1076 4722.7 4
224.1433 72228.3 61
225.1147 11217.6 9
225.1275 15482.9 13
225.1512 20702.8 17
226.1223 8804.1 7
226.1585 12804.8 10
227.1307 5748.9 4
227.1432 8042.3 6
228.0937 6181.3 5
228.1381 3945 3
229.1015 25793.7 22
230.1092 7776.4 6
231.105 5149.4 4
231.116 13510.7 11
232.112 7283.8 6
232.1245 5268.5 4
233.0961 10462.1 8
233.1196 13754.4 11
233.133 11974.6 10
234.1046 5351.3 4
234.1277 41743.9 35
234.1403 5553.7 4
235.112 14831.6 12
235.1355 44425.5 38
235.1478 3730 3
236.1202 9102 7
236.1433 114289.8 97
237.1156 3692.5 3
237.128 13152.2 11
237.1511 34104.8 29
238.1228 13987.7 11
238.159 39629.2 33
239.107 3435.6 2
239.1304 9189.1 7
239.1431 3637.9 3
239.1662 5332.5 4
240.1384 19041 16
240.1746 3944.4 3
241.1462 5572 4
242.1093 4871.5 4
242.1538 6795.7 5
243.1169 18485.1 15
244.1115 4332.4 3
244.1246 6375.5 5
245.1199 6175.8 5
245.1332 7266.6 6
246.1044 4523.4 3
246.1272 22524.2 19
247.1114 8938.8 7
247.1355 31276.7 26
248.1432 54735.9 46
249.1509 36681.4 31
249.1649 3538.4 3
250.123 6588.9 5
250.1363 5167.2 4
250.1588 34954 29
251.1305 6850.3 5
251.1434 8430 7
251.1675 11222.8 9
252.1384 21655.9 18
252.1515 4845.5 4
252.1734 5394.5 4
253.1462 5365.4 4
254.1543 3792.3 3
255.117 6544.5 5
257.12 6334.3 5
258.1278 49833.3 42
259.1354 21783.5 18
260.1433 60195.5 51
261.1279 4936.3 4
261.151 36590.5 31
262.159 41125.2 35
263.1297 3795.9 3
263.1661 12735.6 10
264.1387 11314.8 9
264.175 10399.2 8
265.1459 15377 13
266.1537 28741.7 24
267.1614 7527.3 6
269.1538 6805.9 5
271.1355 11342 9
272.1434 47513.3 40
273.151 54954.5 47
274.1589 103654.1 88
275.1663 15700.7 13
276.1376 5712.7 4
276.1742 19636.4 16
277.1825 4180.5 3
278.1542 10906 9
278.1903 4815.8 4
279.1616 7074.2 6
280.1698 21421.3 18
281.1765 3832.1 3
284.1432 15033.5 12
285.1514 8276.6 7
286.1588 47600.5 40
287.1668 16405.7 14
288.1745 160361.6 137
289.1832 6044.9 5
290.1901 8143.6 6
291.1621 7093.7 6
296.1438 5573.3 4
297.1518 5483.8 4
298.159 24003.3 20
299.1671 40432.2 34
300.1742 17283.8 14
301.1828 5214.6 4
302.1542 4571.8 3
302.1908 4321.4 3
304.1707 4547.8 3
305.1762 5023.3 4
306.1852 12079.2 10
310.1593 8679.6 7
311.1664 7340.3 6
312.176 5364.4 4
313.182 5168.8 4
314.19 40368.1 34
315.1993 3499.4 2
316.1695 16087.4 13
317.1771 29120.2 24
318.1851 16250.2 13
319.1937 5484.2 4
320.2013 6235.2 5
324.1746 10986.6 9
326.1903 6242.1 5
328.1707 3173.9 2
328.2068 4080.2 3
330.1854 11446.8 9
332.2011 20066.9 17
333.2091 4154.5 3
338.1907 5703.8 4
339.1967 4220.1 3
340.2066 4587.2 3
342.1868 4521.9 3
344.2015 5509.9 4
346.2169 5327.9 4
354.2224 3741.2 3
358.217 11430.6 9
372.2322 7533.2 6
400.2286 3457.2 2
415.2511 9114 7
//
