ACCESSION: MSBNK-LCSB-LU099703
RECORD_TITLE: Mifepristone; LC-ESI-QFT; MS2; CE: 45; 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 8530
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8528
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 7107166.9375
MS$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$SPLASH: splash10-008i-0941000000-282ac20fffc54e151dec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.69
53.0386 C4H5+ 1 53.0386 0.09
55.0179 C3H3O+ 1 55.0178 0.53
55.0543 C4H7+ 1 55.0542 1.97
57.0334 C3H5O+ 1 57.0335 -0.74
65.0386 C5H5+ 1 65.0386 0
67.0177 C4H3O+ 1 67.0178 -2.37
67.0542 C5H7+ 1 67.0542 -0.67
69.0335 C4H5O+ 1 69.0335 0.6
69.0698 C5H9+ 1 69.0699 -0.41
70.0651 C4H8N+ 1 70.0651 0.09
71.0492 C4H7O+ 1 71.0491 1.15
79.0542 C6H7+ 1 79.0542 -0.49
81.0699 C6H9+ 1 81.0699 0.43
83.0491 C5H7O+ 1 83.0491 0.09
84.0808 C5H10N+ 1 84.0808 -0.01
85.0648 C5H9O+ 1 85.0648 -0.25
91.0543 C7H7+ 1 91.0542 0.62
93.0699 C7H9+ 1 93.0699 0.66
95.0492 C6H7O+ 1 95.0491 0.63
95.0856 C7H11+ 1 95.0855 0.38
97.0649 C6H9O+ 1 97.0648 0.66
103.0543 C8H7+ 1 103.0542 0.48
105.0699 C8H9+ 1 105.0699 0.62
107.0492 C7H7O+ 1 107.0491 0.27
107.073 C7H9N+ 1 107.073 0.64
107.0855 C8H11+ 1 107.0855 0.19
109.0648 C7H9O+ 1 109.0648 0.27
109.1011 C8H13+ 1 109.1012 -0.43
111.0803 C7H11O+ 1 111.0804 -1.16
115.0543 C9H7+ 1 115.0542 0.73
116.0621 C9H8+ 1 116.0621 0.49
117.0699 C9H9+ 1 117.0699 0.19
118.0651 C8H8N+ 1 118.0651 -0.46
119.0856 C9H11+ 1 119.0855 0.51
120.0808 C8H10N+ 1 120.0808 0.38
121.0647 C8H9O+ 1 121.0648 -0.36
121.0886 C8H11N+ 1 121.0886 0.35
121.1012 C9H13+ 1 121.1012 -0.18
122.0964 C8H12N+ 1 122.0964 0.07
123.0803 C8H11O+ 1 123.0804 -1.03
125.0962 C8H13O+ 1 125.0961 0.81
128.0619 C10H8+ 1 128.0621 -1.13
129.0698 C10H9+ 1 129.0699 -0.27
130.0775 C10H10+ 1 130.0777 -1.19
131.049 C9H7O+ 1 131.0491 -0.75
131.0732 C9H9N+ 1 131.073 1.54
131.0856 C10H11+ 1 131.0855 0.59
132.0807 C9H10N+ 1 132.0808 -0.42
132.0932 C10H12+ 1 132.0934 -1.02
133.0648 C9H9O+ 1 133.0648 0.22
133.0886 C9H11N+ 1 133.0886 0.06
133.1012 C10H13+ 1 133.1012 0.27
134.0964 C9H12N+ 1 134.0964 0.08
135.0804 C9H11O+ 1 135.0804 -0.19
136.1123 C9H14N+ 1 136.1121 1.58
137.0961 C9H13O+ 1 137.0961 -0.04
141.0699 C11H9+ 1 141.0699 0.28
142.0778 C11H10+ 1 142.0777 0.51
143.0855 C11H11+ 1 143.0855 0.11
144.0568 C10H8O+ 1 144.057 -0.87
144.0808 C10H10N+ 1 144.0808 0.15
145.0649 C10H9O+ 1 145.0648 0.73
145.0887 C10H11N+ 1 145.0886 0.59
145.1012 C11H13+ 1 145.1012 0.15
146.0726 C10H10O+ 1 146.0726 -0.4
146.0964 C10H12N+ 1 146.0964 0.09
147.0804 C10H11O+ 1 147.0804 -0.17
147.1043 C10H13N+ 1 147.1043 0.52
147.1167 C11H15+ 1 147.1168 -0.53
148.0757 C9H10NO+ 1 148.0757 -0.23
148.112 C10H14N+ 1 148.1121 -0.18
149.0592 C9H9O2+ 1 149.0597 -3.65
149.0961 C10H13O+ 1 149.0961 0.19
150.0915 C9H12NO+ 1 150.0913 0.74
151.0752 C9H11O2+ 1 151.0754 -1.02
153.0698 C12H9+ 1 153.0699 -0.29
154.0777 C12H10+ 1 154.0777 0.24
155.0855 C12H11+ 1 155.0855 -0.14
156.0936 C12H12+ 1 156.0934 1.45
157.0648 C11H9O+ 1 157.0648 0.16
157.0894 C11H11N+ 1 157.0886 5.08
157.1012 C12H13+ 1 157.1012 0.2
158.0965 C11H12N+ 1 158.0964 0.34
159.0805 C11H11O+ 1 159.0804 0.49
159.1043 C11H13N+ 1 159.1043 0.17
159.1163 C12H15+ 1 159.1168 -3.02
160.0883 C11H12O+ 1 160.0883 0.03
160.1121 C11H14N+ 1 160.1121 0.19
161.0961 C11H13O+ 1 161.0961 0.06
161.1202 C11H15N+ 1 161.1199 1.91
162.1277 C11H16N+ 1 162.1277 -0.15
163.1119 C11H15O+ 1 163.1117 1.13
165.0695 C13H9+ 1 165.0699 -2.06
166.0779 C13H10+ 1 166.0777 1.01
167.0856 C13H11+ 1 167.0855 0.37
168.0934 C13H12+ 1 168.0934 0.12
169.1011 C13H13+ 1 169.1012 -0.23
170.0963 C12H12N+ 1 170.0964 -0.47
170.1092 C13H14+ 1 170.109 1.22
171.0804 C12H11O+ 1 171.0804 -0.33
171.1043 C12H13N+ 1 171.1043 0.26
171.1167 C13H15+ 1 171.1168 -0.65
172.1121 C12H14N+ 1 172.1121 0.09
173.0962 C12H13O+ 1 173.0961 0.4
173.12 C12H15N+ 1 173.1199 0.55
174.091 C11H12NO+ 1 174.0913 -1.67
174.104 C12H14O+ 1 174.1039 0.24
174.1278 C12H16N+ 1 174.1277 0.29
175.1117 C12H15O+ 1 175.1117 -0.27
175.1354 C12H17N+ 1 175.1356 -0.91
176.1436 C12H18N+ 1 176.1434 1.36
178.0777 C14H10+ 1 178.0777 -0.2
179.0855 C14H11+ 1 179.0855 0.07
180.0934 C14H12+ 1 180.0934 0.43
181.0654 C13H9O+ 1 181.0648 3.61
181.1012 C14H13+ 1 181.1012 -0.07
182.0729 C13H10O+ 1 182.0726 1.42
182.1093 C14H14+ 1 182.109 1.54
183.0806 C13H11O+ 1 183.0804 0.93
183.1045 C13H13N+ 1 183.1043 1.4
183.1169 C14H15+ 1 183.1168 0.64
184.0885 C13H12O+ 1 184.0883 1.19
184.1122 C13H14N+ 1 184.1121 0.58
185.0961 C13H13O+ 1 185.0961 -0.12
185.1201 C13H15N+ 1 185.1199 1.25
185.1316 C14H17+ 1 185.1325 -4.94
186.1038 C13H14O+ 1 186.1039 -0.67
186.1279 C13H16N+ 1 186.1277 0.69
187.1118 C13H15O+ 1 187.1117 0.16
187.1358 C13H17N+ 1 187.1356 1.44
188.1073 C12H14NO+ 1 188.107 1.5
188.1435 C13H18N+ 1 188.1434 0.4
189.1273 C13H17O+ 1 189.1274 -0.28
190.1226 C12H16NO+ 1 190.1226 -0.08
191.0854 C15H11+ 1 191.0855 -0.77
192.0935 C15H12+ 1 192.0934 0.53
193.1011 C15H13+ 1 193.1012 -0.64
194.073 C14H10O+ 1 194.0726 1.95
194.097 C14H12N+ 1 194.0964 2.78
194.1089 C15H14+ 1 194.109 -0.37
195.0805 C14H11O+ 1 195.0804 0.48
195.1045 C14H13N+ 1 195.1043 1.47
195.117 C15H15+ 1 195.1168 0.67
196.0881 C14H12O+ 1 196.0883 -0.66
196.1121 C14H14N+ 1 196.1121 0.24
196.1237 C15H16+ 1 196.1247 -4.75
197.096 C14H13O+ 1 197.0961 -0.25
197.1202 C14H15N+ 1 197.1199 1.5
197.1319 C15H17+ 1 197.1325 -3.08
198.1048 C14H14O+ 1 198.1039 4.56
198.1278 C14H16N+ 1 198.1277 0.22
199.112 C14H15O+ 1 199.1117 1.11
199.1357 C14H17N+ 1 199.1356 0.7
200.1071 C13H14NO+ 1 200.107 0.69
200.1197 C14H16O+ 1 200.1196 0.52
200.1435 C14H18N+ 1 200.1434 0.57
201.1272 C14H17O+ 1 201.1274 -0.82
202.1231 C13H16NO+ 1 202.1226 2.39
203.0858 C16H11+ 1 203.0855 1.59
204.0932 C16H12+ 1 204.0934 -0.71
205.1016 C16H13+ 1 205.1012 1.92
206.109 C16H14+ 1 206.109 -0.21
207.0811 C15H11O+ 1 207.0804 3.18
207.1042 C15H13N+ 1 207.1043 -0.16
207.117 C16H15+ 1 207.1168 0.71
208.0882 C15H12O+ 1 208.0883 -0.11
208.1123 C15H14N+ 1 208.1121 1.18
208.1248 C16H16+ 1 208.1247 0.73
209.0964 C15H13O+ 1 209.0961 1.53
209.12 C15H15N+ 1 209.1199 0.48
209.1326 C16H17+ 1 209.1325 0.54
210.104 C15H14O+ 1 210.1039 0.6
210.1278 C15H16N+ 1 210.1277 0.5
211.1117 C15H15O+ 1 211.1117 -0.09
211.1358 C15H17N+ 1 211.1356 1.25
212.1192 C15H16O+ 1 212.1196 -1.93
212.1436 C15H18N+ 1 212.1434 0.84
213.1274 C15H17O+ 1 213.1274 0.04
213.151 C15H19N+ 1 213.1512 -0.92
214.1225 C14H16NO+ 1 214.1226 -0.78
214.1349 C15H18O+ 1 214.1352 -1.36
214.1591 C15H20N+ 1 214.159 0.47
215.0862 C17H11+ 1 215.0855 3.02
215.1067 C14H15O2+ 1 215.1067 -0.01
215.1424 C15H19O+ 1 215.143 -2.89
216.0932 C17H12+ 1 216.0934 -0.64
217.1015 C17H13+ 1 217.1012 1.29
218.1091 C17H14+ 1 218.109 0.61
219.117 C17H15+ 1 219.1168 0.57
220.0886 C16H12O+ 1 220.0883 1.33
220.125 C17H16+ 1 220.1247 1.36
221.096 C16H13O+ 1 221.0961 -0.58
221.1201 C16H15N+ 1 221.1199 0.98
221.1327 C17H17+ 1 221.1325 1.17
222.1039 C16H14O+ 1 222.1039 0.14
222.1278 C16H16N+ 1 222.1277 0.52
223.1117 C16H15O+ 1 223.1117 -0.11
223.1356 C16H17N+ 1 223.1356 0.21
223.1482 C17H19+ 1 223.1481 0.4
224.1435 C16H18N+ 1 224.1434 0.44
225.1153 C15H15NO+ 1 225.1148 2.33
225.1272 C16H17O+ 1 225.1274 -0.66
225.1511 C16H19N+ 1 225.1512 -0.49
226.1226 C15H16NO+ 1 226.1226 -0.08
226.159 C16H20N+ 1 226.159 -0.32
227.1304 C15H17NO+ 1 227.1305 -0.32
227.1432 C16H19O+ 1 227.143 0.67
228.1382 C15H18NO+ 1 228.1383 -0.49
228.1742 C16H22N+ 1 228.1747 -2.07
229.1011 C18H13+ 1 229.1012 -0.12
229.122 C15H17O2+ 1 229.1223 -1.24
230.1089 C18H14+ 1 230.109 -0.56
231.1167 C18H15+ 1 231.1168 -0.73
232.124 C18H16+ 1 232.1247 -3
233.0957 C17H13O+ 1 233.0961 -1.61
233.1203 C17H15N+ 1 233.1199 1.9
233.1322 C18H17+ 1 233.1325 -1.13
234.1036 C17H14O+ 1 234.1039 -1.39
234.1278 C17H16N+ 1 234.1277 0.29
234.1398 C18H18+ 1 234.1403 -2.14
235.1118 C17H15O+ 1 235.1117 0.14
235.1354 C17H17N+ 1 235.1356 -0.53
235.1484 C18H19+ 1 235.1481 1.21
236.1198 C17H16O+ 1 236.1196 1.14
236.1434 C17H18N+ 1 236.1434 0.21
237.1151 C16H15NO+ 1 237.1148 1.17
237.1276 C17H17O+ 1 237.1274 0.84
237.1512 C17H19N+ 1 237.1512 -0.15
237.1636 C18H21+ 1 237.1638 -0.68
238.1226 C16H16NO+ 1 238.1226 -0.09
238.1589 C17H20N+ 1 238.159 -0.38
239.1067 C16H15O2+ 1 239.1067 0.21
239.1307 C16H17NO+ 1 239.1305 0.83
239.1435 C17H19O+ 1 239.143 1.84
239.1664 C17H21N+ 1 239.1669 -1.82
240.1383 C16H18NO+ 1 240.1383 -0.04
240.1748 C17H22N+ 1 240.1747 0.56
241.1231 C16H17O2+ 1 241.1223 3.17
241.1462 C16H19NO+ 1 241.1461 0.24
241.159 C17H21O+ 1 241.1587 1.24
242.1542 C16H20NO+ 1 242.1539 1.27
243.1171 C19H15+ 1 243.1168 1.17
243.1382 C16H19O2+ 1 243.138 1
243.1623 C16H21NO+ 1 243.1618 2.23
244.1247 C19H16+ 1 244.1247 0.32
244.173 C16H22NO+ 1 244.1696 13.93
245.1327 C19H17+ 1 245.1325 0.71
246.1276 C18H16N+ 1 246.1277 -0.62
247.1126 C18H15O+ 1 247.1117 3.39
247.1353 C18H17N+ 1 247.1356 -1.21
247.1481 C19H19+ 1 247.1481 -0.04
248.12 C18H16O+ 1 248.1196 1.8
248.1435 C18H18N+ 1 248.1434 0.42
249.1287 C18H17O+ 1 249.1274 5.12
249.1512 C18H19N+ 1 249.1512 -0.05
249.1642 C19H21+ 1 249.1638 1.53
250.1219 C17H16NO+ 1 250.1226 -3.1
250.1589 C18H20N+ 1 250.159 -0.57
251.1298 C17H17NO+ 1 251.1305 -2.46
251.1432 C18H19O+ 1 251.143 0.75
251.1661 C18H21N+ 1 251.1669 -3.1
252.1386 C17H18NO+ 1 252.1383 1.09
252.1516 C18H20O+ 1 252.1509 2.71
252.1741 C18H22N+ 1 252.1747 -2.15
253.1223 C17H17O2+ 1 253.1223 -0.02
253.146 C17H19NO+ 1 253.1461 -0.46
253.159 C18H21O+ 1 253.1587 1.22
254.1309 C17H18O2+ 1 254.1301 3.07
254.1536 C17H20NO+ 1 254.1539 -1.4
254.1889 C18H24N+ 1 254.1903 -5.51
256.1701 C17H22NO+ 1 256.1696 1.88
258.1277 C19H16N+ 1 258.1277 -0.14
259.1353 C19H17N+ 1 259.1356 -0.88
260.1436 C19H18N+ 1 260.1434 0.84
261.1283 C19H17O+ 1 261.1274 3.51
261.1508 C19H19N+ 1 261.1512 -1.65
262.1356 C19H18O+ 1 262.1352 1.37
262.1592 C19H20N+ 1 262.159 0.53
263.1433 C19H19O+ 1 263.143 0.98
263.1659 C19H21N+ 1 263.1669 -3.45
263.1802 C20H23+ 1 263.1794 2.92
264.1385 C18H18NO+ 1 264.1383 0.84
264.1748 C19H22N+ 1 264.1747 0.46
265.1458 C18H19NO+ 1 265.1461 -1.16
265.1593 C19H21O+ 1 265.1587 2.4
265.1822 C19H23N+ 1 265.1825 -1.31
266.1539 C18H20NO+ 1 266.1539 -0.16
266.1684 C19H22O+ 1 266.1665 6.94
266.1905 C19H24N+ 1 266.1903 0.61
267.1618 C18H21NO+ 1 267.1618 0.26
267.1756 C19H23O+ 1 267.1743 4.71
268.17 C18H22NO+ 1 268.1696 1.59
269.1538 C18H21O2+ 1 269.1536 0.55
271.1354 C20H17N+ 1 271.1356 -0.71
272.1431 C20H18N+ 1 272.1434 -0.97
273.1507 C20H19N+ 1 273.1512 -1.68
273.1644 C21H21+ 1 273.1638 2.34
274.1592 C20H20N+ 1 274.159 0.63
275.1671 C20H21N+ 1 275.1669 0.81
276.1752 C20H22N+ 1 276.1747 1.77
277.1463 C19H19NO+ 1 277.1461 0.77
277.1828 C20H23N+ 1 277.1825 1.18
278.1538 C19H20NO+ 1 278.1539 -0.37
278.1898 C20H24N+ 1 278.1903 -1.94
279.1617 C19H21NO+ 1 279.1618 -0.3
280.1699 C19H22NO+ 1 280.1696 0.97
281.1764 C19H23NO+ 1 281.1774 -3.74
282.185 C19H24NO+ 1 282.1852 -0.84
283.169 C19H23O2+ 1 283.1693 -0.85
285.1514 C21H19N+ 1 285.1512 0.62
286.1596 C21H20N+ 1 286.159 1.86
287.1669 C21H21N+ 1 287.1669 0.01
288.1747 C21H22N+ 1 288.1747 0.18
289.1826 C21H23N+ 1 289.1825 0.46
290.1542 C20H20NO+ 1 290.1539 0.87
290.1912 C21H24N+ 1 290.1903 2.84
291.1616 C20H21NO+ 1 291.1618 -0.43
291.1766 C21H23O+ 1 291.1743 7.74
292.17 C20H22NO+ 1 292.1696 1.31
294.1849 C20H24NO+ 1 294.1852 -1.05
296.2013 C20H26NO+ 1 296.2009 1.25
298.1585 C22H20N+ 1 298.159 -1.84
299.1668 C22H21N+ 1 299.1669 -0.04
300.1752 C22H22N+ 1 300.1747 1.86
301.1828 C22H23N+ 1 301.1825 0.9
302.1907 C22H24N+ 1 302.1903 1.26
304.1697 C21H22NO+ 1 304.1696 0.41
304.2046 C22H26N+ 1 304.206 -4.44
305.1772 C21H23NO+ 1 305.1774 -0.83
306.1852 C21H24NO+ 1 306.1852 -0.07
307.1931 C21H25NO+ 1 307.1931 0.19
308.2019 C21H26NO+ 1 308.2009 3.32
309.1849 C21H25O2+ 1 309.1849 0.04
311.1666 C23H21N+ 1 311.1669 -0.88
312.1736 C23H22N+ 1 312.1747 -3.35
313.1821 C23H23N+ 1 313.1825 -1.33
314.1566 C22H20NO+ 1 314.1539 8.38
314.1905 C23H24N+ 1 314.1903 0.48
315.1984 C23H25N+ 1 315.1982 0.93
316.1701 C22H22NO+ 1 316.1696 1.69
317.1772 C22H23NO+ 1 317.1774 -0.66
318.1858 C22H24NO+ 1 318.1852 1.8
319.1931 C22H25NO+ 1 319.1931 0.03
320.201 C22H26NO+ 1 320.2009 0.47
324.1742 C24H22N+ 1 324.1747 -1.59
326.1907 C24H24N+ 1 326.1903 1.16
328.1692 C23H22NO+ 1 328.1696 -1.22
328.2064 C24H26N+ 1 328.206 1.17
329.178 C23H23NO+ 1 329.1774 1.9
329.2133 C24H27N+ 1 329.2138 -1.65
330.1862 C23H24NO+ 1 330.1852 2.97
331.1932 C23H25NO+ 1 331.1931 0.53
332.2011 C23H26NO+ 1 332.2009 0.5
333.2093 C23H27NO+ 1 333.2087 1.84
339.1981 C25H25N+ 1 339.1982 -0.05
340.2058 C25H26N+ 1 340.206 -0.62
342.1856 C24H24NO+ 1 342.1852 1.13
344.2017 C24H26NO+ 1 344.2009 2.21
345.209 C24H27NO+ 1 345.2087 0.84
346.217 C24H28NO+ 1 346.2165 1.25
348.2324 C24H30NO+ 1 348.2322 0.48
354.222 C26H28N+ 1 354.2216 0.94
357.2086 C25H27NO+ 1 357.2087 -0.34
358.2167 C25H28NO+ 1 358.2165 0.31
359.2238 C25H29NO+ 1 359.2244 -1.59
360.2321 C25H30NO+ 1 360.2322 -0.26
372.2324 C26H30NO+ 1 372.2322 0.61
390.244 C26H32NO2+ 1 390.2428 3.13
397.2397 C28H31NO+ 1 397.24 -0.68
400.2282 C27H30NO2+ 1 400.2271 2.61
412.2628 C29H34NO+ 1 412.2635 -1.6
415.251 C28H33NO2+ 1 415.2506 0.91
430.2739 C29H36NO2+ 1 430.2741 -0.4
PK$NUM_PEAK: 374
PK$PEAK: m/z int. rel.int.
53.0021 2908.7 2
53.0386 4399.6 4
55.0179 20703.4 20
55.0543 14560 14
57.0334 3436.3 3
65.0386 4066.7 3
67.0177 3504.9 3
67.0542 32191.8 31
69.0335 13293.4 12
69.0698 15390.7 14
70.0651 3520.4 3
71.0492 4517.1 4
79.0542 50222.8 48
81.0699 43458.5 42
83.0491 34068.9 33
84.0808 4552.1 4
85.0648 4705.1 4
91.0543 96060.7 93
93.0699 95988.3 93
95.0492 25142.6 24
95.0856 36839.3 35
97.0649 73367 71
103.0543 7145.2 6
105.0699 104043.9 101
107.0492 46169.1 44
107.073 33454.6 32
107.0855 58674.4 56
109.0648 81288.6 78
109.1011 10371.8 10
111.0803 6928.9 6
115.0543 11494.8 11
116.0621 4246.4 4
117.0699 72688.8 70
118.0651 9847.8 9
119.0856 131719.7 127
120.0808 65288.2 63
121.0647 30289.2 29
121.0886 172274.3 167
121.1012 32368.6 31
122.0964 202378 196
123.0803 29809.4 28
125.0962 14351.2 13
128.0619 20783.1 20
129.0698 88327.7 85
130.0775 7839.7 7
131.049 8955.1 8
131.0732 6308.4 6
131.0856 108883.9 105
132.0807 27203.2 26
132.0932 2939.1 2
133.0648 110497.5 107
133.0886 26521.3 25
133.1012 61165.1 59
134.0964 1028766.8 999
135.0804 193477.6 187
136.1123 6088.9 5
137.0961 20007 19
141.0699 39390.7 38
142.0778 15158.5 14
143.0855 81299.7 78
144.0568 4835.5 4
144.0808 21624.2 20
145.0649 45695.1 44
145.0887 19741.5 19
145.1012 83992.5 81
146.0726 9685 9
146.0964 50262.6 48
147.0804 77090.4 74
147.1043 42298.8 41
147.1167 8402.5 8
148.0757 72604.6 70
148.112 233878.4 227
149.0592 3010.5 2
149.0961 54894.1 53
150.0915 8009.6 7
151.0752 6486.4 6
153.0698 11429.2 11
154.0777 10193.9 9
155.0855 75263.5 73
156.0936 9393.4 9
157.0648 40019.9 38
157.0894 13109.8 12
157.1012 46218.6 44
158.0965 103378.8 100
159.0805 178419.2 173
159.1043 53717.1 52
159.1163 18306.1 17
160.0883 16570.2 16
160.1121 150192 145
161.0961 142596 138
161.1202 18869.3 18
162.1277 63978.8 62
163.1119 10626.4 10
165.0695 15835.2 15
166.0779 12062.3 11
167.0856 46311.9 44
168.0934 7232.1 7
169.1011 56279.5 54
170.0963 7176.9 6
170.1092 3595.2 3
171.0804 27586.5 26
171.1043 59868.6 58
171.1167 30448.5 29
172.1121 246878 239
173.0962 128536.3 124
173.12 66234.8 64
174.091 5600.6 5
174.104 50965.7 49
174.1278 63784.3 61
175.1117 16827.5 16
175.1354 31678.4 30
176.1436 5394.9 5
178.0777 11276.6 10
179.0855 39933.5 38
180.0934 9469.1 9
181.0654 6074.7 5
181.1012 60781.7 59
182.0729 5956.1 5
182.1093 7107.2 6
183.0806 17114.4 16
183.1045 11287.1 10
183.1169 38227 37
184.0885 8474.2 8
184.1122 48166.9 46
185.0961 37761.4 36
185.1201 48079.9 46
185.1316 14299 13
186.1038 5551.5 5
186.1279 87710.7 85
187.1118 41444.4 40
187.1358 22337.9 21
188.1073 4332.2 4
188.1435 45670.4 44
189.1273 3092.7 3
190.1226 3625.4 3
191.0854 13901.6 13
192.0935 19893.9 19
193.1011 41523 40
194.073 3177.7 3
194.097 7628.8 7
194.1089 13330.4 12
195.0805 12335.2 11
195.1045 5758.7 5
195.117 34422.8 33
196.0881 10806.2 10
196.1121 9042.4 8
196.1237 3585.7 3
197.096 42141.8 40
197.1202 15181.5 14
197.1319 15943.7 15
198.1048 13390.9 13
198.1278 55008.7 53
199.112 43123.4 41
199.1357 44297.4 43
200.1071 3120.1 3
200.1197 4186.6 4
200.1435 31179.6 30
201.1272 20453.7 19
202.1231 6168.6 5
203.0858 4385.2 4
204.0932 7766.8 7
205.1016 19467.2 18
206.109 10264.9 9
207.0811 4495.5 4
207.1042 9504.3 9
207.117 38347.1 37
208.0882 8283.7 8
208.1123 22145.6 21
208.1248 10401.1 10
209.0964 36220.6 35
209.12 19606.2 19
209.1326 31342.9 30
210.104 10894.9 10
210.1278 46479.7 45
211.1117 76834.2 74
211.1358 26202.8 25
212.1192 7665.3 7
212.1436 39541.9 38
213.1274 23741.7 23
213.151 29314.9 28
214.1225 4637.8 4
214.1349 2846.7 2
214.1591 22304.1 21
215.0862 2597.5 2
215.1067 11399.4 11
215.1424 3150.5 3
216.0932 4375.5 4
217.1015 6364.9 6
218.1091 12040.6 11
219.117 17543.1 17
220.0886 4538.5 4
220.125 9210.9 8
221.096 11649.1 11
221.1201 21987 21
221.1327 22002.3 21
222.1039 10569.8 10
222.1278 58625.8 56
223.1117 44241.8 42
223.1356 54855.7 53
223.1482 19216.7 18
224.1435 67938.9 65
225.1153 5315.6 5
225.1272 43830.4 42
225.1511 22568.2 21
226.1226 6829.6 6
226.159 20282.5 19
227.1304 10841.4 10
227.1432 35506.4 34
228.1382 11776.8 11
228.1742 3475.6 3
229.1011 3973.3 3
229.122 5608.9 5
230.1089 3804.6 3
231.1167 5910.5 5
232.124 6135.6 5
233.0957 6873.9 6
233.1203 4208.2 4
233.1322 13672.8 13
234.1036 4972.5 4
234.1278 13290.4 12
234.1398 5209.3 5
235.1118 17399.3 16
235.1354 23341.5 22
235.1484 10234.8 9
236.1198 14073.1 13
236.1434 235860.6 229
237.1151 5791.3 5
237.1276 27525.8 26
237.1512 37388.3 36
237.1636 5479.5 5
238.1226 9403.3 9
238.1589 70994.1 68
239.1067 7413.2 7
239.1307 6187.3 6
239.1435 10154.9 9
239.1664 11710.6 11
240.1383 23572.3 22
240.1748 26820.1 26
241.1231 5088.5 4
241.1462 6684.6 6
241.159 6143.5 5
242.1542 18123.9 17
243.1171 6156.4 5
243.1382 6338.8 6
243.1623 3755.3 3
244.1247 6193 6
244.173 2916.7 2
245.1327 3935.6 3
246.1276 4622 4
247.1126 6635.8 6
247.1353 9554.4 9
247.1481 4774.3 4
248.12 6353.8 6
248.1435 33604.5 32
249.1287 13582.8 13
249.1512 37298 36
249.1642 7640.7 7
250.1219 5692.1 5
250.1589 47500.7 46
251.1298 4031.9 3
251.1432 35291.2 34
251.1661 18659.8 18
252.1386 19930.2 19
252.1516 5059.5 4
252.1741 13049.5 12
253.1223 3040.8 2
253.146 6101.6 5
253.159 7648.9 7
254.1309 4303 4
254.1536 13772.2 13
254.1889 3402.2 3
256.1701 12336.4 11
258.1277 7496 7
259.1353 8373 8
260.1436 23434.9 22
261.1283 3489.2 3
261.1508 19016.3 18
262.1356 6438.5 6
262.1592 39458.6 38
263.1433 7470.5 7
263.1659 20310.8 19
263.1802 3411 3
264.1385 9777.7 9
264.1748 30394.2 29
265.1458 17124.1 16
265.1593 9950.7 9
265.1822 4418.7 4
266.1539 43747.9 42
266.1684 4934.6 4
266.1905 12063.4 11
267.1618 17913.6 17
267.1756 5864.1 5
268.17 11257.6 10
269.1538 79031 76
271.1354 3625.2 3
272.1431 11437.1 11
273.1507 27091.6 26
273.1644 2654.1 2
274.1592 67733.6 65
275.1671 14134.3 13
276.1752 24036.2 23
277.1463 9526.4 9
277.1828 5021.5 4
278.1538 14729.6 14
278.1898 13652.6 13
279.1617 18591 18
280.1699 72336.5 70
281.1764 22770.2 22
282.185 11403.2 11
283.169 4862.6 4
285.1514 4550.2 4
286.1596 19131.6 18
287.1669 15473 15
288.1747 233013.8 226
289.1826 7602.7 7
290.1542 8480.7 8
290.1912 12666.3 12
291.1616 8826.3 8
291.1766 4749.6 4
292.17 8734.6 8
294.1849 8400.7 8
296.2013 7290.5 7
298.1585 4593.3 4
299.1668 13381.6 12
300.1752 11590.1 11
301.1828 6056.9 5
302.1907 14605.7 14
304.1697 8438.2 8
304.2046 4062.9 3
305.1772 8420.7 8
306.1852 52481 50
307.1931 6259.9 6
308.2019 7270.5 7
309.1849 4149.4 4
311.1666 6843.4 6
312.1736 5209.8 5
313.1821 7767.5 7
314.1566 3725.3 3
314.1905 56032.4 54
315.1984 6109 5
316.1701 12418.9 12
317.1772 28624.5 27
318.1858 14518.4 14
319.1931 19415 18
320.201 8419.8 8
324.1742 7122.4 6
326.1907 9250.1 8
328.1692 5572.6 5
328.2064 3691.6 3
329.178 4042 3
329.2133 5347.3 5
330.1862 17520.9 17
331.1932 14360.3 13
332.2011 125600.9 121
333.2093 17226.7 16
339.1981 11436.5 11
340.2058 8707.5 8
342.1856 4991.6 4
344.2017 9067.6 8
345.209 7298.9 7
346.217 27401.8 26
348.2324 19294.9 18
354.222 15579.4 15
357.2086 7304.7 7
358.2167 34399.5 33
359.2238 18428.3 17
360.2321 19020.5 18
372.2324 176347.4 171
390.244 2915.2 2
397.2397 7924.4 7
400.2282 5329.8 5
412.2628 5561.6 5
415.251 146452 142
430.2739 29144.5 28
//
