ACCESSION: MSBNK-Athens_Univ-AU283706
RECORD_TITLE: Clobetasol propionate; LC-ESI-QTOF; MS2; CE: Ramp 24.9-37.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2837
CH$NAME: Clobetasol propionate
CH$NAME: [(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H32ClFO5
CH$EXACT_MASS: 466.1922300
CH$SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
CH$IUPAC: InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
CH$LINK: CAS
25122-41-2
CH$LINK: CHEBI
31414
CH$LINK: KEGG
D01272
CH$LINK: PUBCHEM
CID:32798
CH$LINK: INCHIKEY
CBGUOGMQLZIXBE-XGQKBEPLSA-N
CH$LINK: CHEMSPIDER
30399
CH$LINK: COMPTOX
DTXSID6045907
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.9-37.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.653 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 501.1918
MS$FOCUSED_ION: PRECURSOR_M/Z 467.1995
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0693000000-f9a2e82c3e4c14b7e92e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0327 C3H5O+ 1 57.0335 -13.82
67.0532 C5H7+ 1 67.0542 -15.31
69.0336 C4H5O+ 2 69.0335 1.22
69.0693 C5H9+ 1 69.0699 -8.79
75.0432 C3H7O2+ 1 75.0441 -11.16
76.9783 C2H2ClO+ 1 76.9789 -6.78
78.9756 C2H2[37]ClO+ 1 78.9765 -11.25
79.0542 C6H7+ 2 79.0542 -0.47
81.0691 C6H9+ 3 81.0699 -9.03
83.0851 C6H11+ 3 83.0855 -5.7
91.0547 C7H7+ 2 91.0542 4.84
93.0105 C3H6ClO+ 2 93.0102 3.62
93.0704 C7H9+ 2 93.0699 5.2
95.0071 C3H6[37]ClO+ 1 95.0078 -7.24
95.0857 C7H11+ 3 95.0855 1.61
105.0702 C8H9+ 3 105.0699 3.3
107.0868 C5H12FO+ 2 107.0867 1.66
109.1026 C5H14FO+ 2 109.1023 2.64
115.0547 C9H7+ 4 115.0542 4.13
117.0696 C9H9+ 4 117.0699 -2.66
119.0257 C5H8ClO+ 2 119.0258 -0.7
119.0851 C9H11+ 4 119.0855 -3.5
120.0884 C8[13]CH11+ 1 120.0894 -8.83
121.0643 C8H9O+ 3 121.0648 -3.81
121.1008 C9H13+ 4 121.1012 -2.95
122.0684 C7[13]CH9O+ 1 122.0687 -2.19
122.1052 C8[13]CH13+ 1 122.1051 0.98
123.0812 C5H12FO2+ 3 123.0816 -3.06
128.0614 CH14ClFO3+ 4 128.061 3.42
129.0687 CH15ClFO3+ 4 129.0688 -0.83
131.0841 CH17ClFO3+ 4 131.0845 -3.21
132.0539 C3H13ClO3+ 3 132.0548 -6.55
133.0402 C6H10ClO+ 2 133.0415 -9.39
133.0632 ClFH15O4+ 4 133.0637 -3.93
133.1 C10H13+ 4 133.1012 -9.1
134.1025 C9[13]CH13+ 1 134.1051 -19.13
135.0384 C6H10[37]ClO+ 1 135.0391 -4.58
135.0793 C9H11O+ 4 135.0804 -8.25
136.0837 C8[13]CH11O+ 1 136.0843 -4.88
137.0963 C9H13O+ 4 137.0961 1.45
141.044 C8H10Cl+ 1 141.0466 -17.8
141.0695 C11H9+ 4 141.0699 -2.96
142.0753 C5H15ClO2+ 4 142.0755 -1.15
143.0251 C7H8ClO+ 2 143.0258 -5.32
143.0611 C8H12Cl+ 2 143.0622 -7.77
143.0847 C2H17ClFO3+ 4 143.0845 1.85
145.0404 C7H10ClO+ 2 145.0415 -7.4
145.0633 C10H9O+ 4 145.0648 -10.16
145.0999 C2H19ClFO3+ 4 145.1001 -1.83
146.0694 C9[13]CH9O+ 1 146.0687 4.85
147.0796 C10H11O+ 4 147.0804 -5.96
148.083 C9[13]CH11O+ 1 148.0843 -9.22
149.0949 CH19ClFO4+ 4 149.095 -0.9
151.1083 C4H20ClO3+ 3 151.1095 -8.15
153.0468 C9H10Cl+ 2 153.0466 1.89
155.0603 C9H12Cl+ 2 155.0622 -12.58
155.0842 C3H17ClFO3+ 4 155.0845 -1.68
156.0902 C6H17ClO2+ 3 156.0912 -6.28
157.0417 C8H10ClO+ 3 157.0415 1.59
157.0617 C5H14ClO3+ 3 157.0626 -5.93
157.0763 C9H14Cl+ 2 157.0779 -9.64
157.1005 C12H13+ 4 157.1012 -4.62
158.0719 C2H16ClFO4+ 4 158.0716 1.88
158.1044 C11[13]CH13+ 1 158.1051 -4.02
159.0791 C11H11O+ 4 159.0804 -8.14
160.0827 C10[13]CH11O+ 1 160.0843 -10.11
161.0574 C4H14ClO4+ 4 161.0575 -0.68
161.0953 C11H13O+ 4 161.0961 -4.66
162.0981 C10[13]CH13O+ 1 162.1 -11.74
163.0741 CH17ClFO5+ 4 163.0743 -1.46
163.1097 C5H20ClO3+ 4 163.1095 0.93
165.0689 C4H15ClFO3+ 4 165.0688 0.42
167.0611 C10H12Cl+ 2 167.0622 -6.83
168.0634 C9[13]CH12Cl+ 1 168.0661 -16.02
169.0404 C9H10ClO+ 2 169.0415 -6.51
169.0586 C10H12[37]Cl+ 1 169.0598 -7.06
169.076 C10H14Cl+ 2 169.0779 -10.75
169.1026 C10H14FO+ 4 169.1023 1.43
170.0701 C6H15ClO3+ 4 170.0704 -1.67
170.1094 C13H14+ 4 170.109 2.25
171.0559 C9H12ClO+ 2 171.0571 -6.97
171.0793 C12H11O+ 4 171.0804 -6.76
171.1159 C4H21ClFO3+ 4 171.1158 0.45
172.0599 C8[13]CH12ClO+ 1 172.061 -6.38
172.0832 C11[13]CH11O+ 1 172.0843 -6.52
172.1183 C7H21ClO2+ 1 172.1225 -23.96
173.0539 C9H12[37]ClO+ 1 173.0547 -4.74
173.0951 C12H13O+ 4 173.0961 -5.82
174.0575 C9H12ClF+ 1 174.0606 -17.94
174.0991 C11[13]CH13O+ 1 174.1 -5.32
175.0767 C8H12FO3+ 4 175.0765 1.18
175.0897 C6H17ClFO2+ 3 175.0896 0.85
175.1106 C3H21ClFO4+ 4 175.1107 -0.41
177.0902 C5H18ClO4+ 4 177.0888 7.64
179.0852 C5H18[37]ClO4+ 1 179.0864 -6.73
179.1053 C2H21ClFO5+ 4 179.1056 -1.54
181.0785 C8H15ClFO+ 2 181.079 -2.57
181.1026 C11H14FO+ 5 181.1023 1.66
183.0558 C7H13ClFO2+ 2 183.0583 -13.44
183.0788 C4H17ClFO4+ 4 183.0794 -3
183.1169 C14H15+ 4 183.1168 0.43
184.0874 C4H18ClFO4+ 4 184.0872 1.09
185.0556 C7H13[37]ClFO2+ 1 185.0559 -1.35
185.0718 C10H14ClO+ 3 185.0728 -5.22
185.0949 C13H13O+ 4 185.0961 -6.25
186.0751 C9[13]CH14ClO+ 1 186.0767 -8.5
186.0988 C12[13]CH13O+ 1 186.1 -6.29
187.0739 C12H11O2+ 4 187.0754 -8.04
187.1106 C4H21ClFO4+ 4 187.1107 -0.5
188.0783 C11[13]CH11O2+ 1 188.0793 -4.88
188.1159 C7H21ClO3+ 3 188.1174 -7.62
189.072 C12H10FO+ 5 189.071 5.17
189.0892 C6H18ClO4+ 4 189.0888 2.2
190.094 C10H16ClF+ 3 190.0919 10.94
191.0852 C6H18[37]ClO4+ 1 191.0864 -6.26
193.0771 C12H14Cl+ 2 193.0779 -3.79
193.1012 C15H13+ 4 193.1012 0.23
194.079 C11[13]CH14Cl+ 1 194.0818 -14.3
195.0568 C11H12ClO+ 3 195.0571 -1.61
195.0784 C8H16ClO3+ 4 195.0782 0.71
195.1157 C6H21ClFO3+ 4 195.1158 -0.39
196.0609 C11H13ClO+ 1 196.0649 -20.85
196.086 C8H17ClO3+ 4 196.0861 -0.36
197.0546 C11H12[37]ClO+ 1 197.0547 -0.65
197.0717 C11H14ClO+ 3 197.0728 -5.23
197.0953 C5H19ClFO4+ 4 197.095 1.2
198.1008 C8H19ClO3+ 4 198.1017 -4.77
199.074 C4H17ClFO5+ 4 199.0743 -1.59
199.1102 C14H15O+ 4 199.1117 -7.56
200.0775 C11H14ClF+ 3 200.0763 6.36
200.1141 C13[13]CH15O+ 1 200.1156 -7.54
201.0909 C13H13O2+ 4 201.091 -0.3
203.0696 C12H11O3+ 3 203.0703 -3.44
203.1068 C7H20ClO4+ 4 203.1045 11.34
205.0765 C13H14Cl+ 2 205.0779 -6.75
205.1005 C7H20[37]ClO4+ 1 205.1021 -7.5
207.0799 C6H17ClFO4+ 4 207.0794 2.36
207.0949 C10H17ClFO+ 3 207.0946 1.46
207.1177 C13H16FO+ 5 207.118 -1.52
208.0868 C6H18ClFO4+ 4 208.0872 -2.17
209.0709 C12H14ClO+ 2 209.0728 -9.07
209.095 C6H19ClFO4+ 4 209.095 -0.38
209.1314 C7H23ClFO3+ 4 209.1314 -0.31
210.1012 C9H19ClO3+ 4 210.1017 -2.69
211.0524 C11H12ClO2+ 4 211.052 1.73
211.0755 C14H11O2+ 4 211.0754 0.86
211.1114 C15H15O+ 4 211.1117 -1.64
212.1166 C14[13]CH15O+ 1 212.1156 4.52
213.0668 C11H14ClO2+ 4 213.0677 -4.16
213.0906 C14H13O2+ 4 213.091 -1.67
213.127 C15H17O+ 4 213.1274 -2.02
214.1303 C14[13]CH17O+ 1 214.1313 -4.85
215.0654 C11H14[37]ClO2+ 1 215.0653 0.4
215.1075 C11H16FO3+ 4 215.1078 -1.27
217.1008 C17H13+ 4 217.1012 -1.86
219.0568 C13H12ClO+ 3 219.0571 -1.45
219.0794 C7H17ClFO4+ 4 219.0794 0.09
219.0928 C14H16Cl+ 2 219.0935 -3.16
219.1156 C8H21ClFO3+ 4 219.1158 -0.8
221.0727 C13H14ClO+ 3 221.0728 -0.18
221.0948 C7H19ClFO4+ 4 221.095 -0.94
221.1309 C8H23ClFO3+ 4 221.1314 -2.34
222.1033 C7H20ClFO4+ 4 222.1029 1.83
223.1111 C16H15O+ 4 223.1117 -2.78
224.1166 C15[13]CH15O+ 1 224.1156 4.4
225.088 C9H18ClO4+ 5 225.0888 -3.61
225.1267 C13H18FO2+ 4 225.1285 -8.29
226.0984 C15H14O2+ 4 226.0988 -1.86
226.1347 C12[13]CH18FO2+ 1 226.1324 10.12
227.1073 C9H20ClO4+ 4 227.1045 12.52
227.1415 C16H19O+ 4 227.143 -6.98
228.1473 C15[13]CH19O+ 1 228.1469 1.47
229.0997 C9H20[37]ClO4+ 1 229.1021 -10.37
230.1084 C9H20ClFO3+ 4 230.108 1.85
231.1169 C18H15+ 5 231.1168 0.48
232.1212 C12H21ClO2+ 4 232.1225 -5.61
233.0721 C14H14ClO+ 3 233.0728 -2.94
233.0956 C8H19ClFO4+ 4 233.095 2.21
233.1316 C9H23ClFO3+ 4 233.1314 0.53
234.1031 C8H20ClFO4+ 4 234.1029 1.06
235.0513 C13H12ClO2+ 4 235.052 -3.11
235.1105 C17H15O+ 4 235.1117 -5.19
235.1486 C18H19+ 5 235.1481 2
236.1182 C16[13]CH15O+ 1 236.1156 10.94
236.1503 C17[13]CH19+ 1 236.152 -7.46
237.0668 C13H14ClO2+ 4 237.0677 -3.78
237.091 C16H13O2+ 4 237.091 -0.13
237.1264 C14H18FO2+ 4 237.1285 -8.82
238.1334 C13[13]CH18FO2+ 1 238.1324 4.24
239.1074 C13H16FO3+ 4 239.1078 -1.74
239.1427 C17H19O+ 4 239.143 -1.52
240.1464 C16[13]CH19O+ 1 240.1469 -2.2
241.1217 C10H22ClO4+ 4 241.1201 6.62
241.1572 C17H21O+ 4 241.1587 -6.23
242.1232 C9[13]CH22ClO4+ 1 242.124 -3.25
242.1609 C16[13]CH21O+ 1 242.1626 -7.12
243.1175 C10H22[37]ClO4+ 1 243.1177 -0.86
244.1258 C16H17FO+ 5 244.1258 0.04
245.0955 C9H19ClFO4+ 4 245.095 1.76
245.1323 C19H17+ 5 245.1325 -0.52
246.105 C15H15FO2+ 4 246.1051 -0.43
246.1385 C13H23ClO2+ 4 246.1381 1.58
247.0505 C14H12ClO2+ 4 247.052 -6.15
247.0891 C12H17ClFO2+ 3 247.0896 -1.95
247.1093 C12H20ClO3+ 4 247.1095 -0.9
247.1453 C13H24ClO2+ 4 247.1459 -2.74
248.119 C18H16O+ 4 248.1196 -2.12
249.0867 C12H17[37]ClFO2+ 1 249.0872 -1.66
249.1265 C18H17O+ 4 249.1274 -3.63
249.1649 C16H22FO+ 5 249.1649 -0.09
250.1319 C17[13]CH17O+ 1 250.1313 2.59
250.17 C13H27ClO2+ 4 250.1694 2.2
251.0827 C14H16ClO2+ 4 251.0833 -2.62
251.1062 C17H15O2+ 4 251.1067 -1.95
251.1418 C9H25ClFO4+ 4 251.142 -0.66
252.1489 C12H25ClO3+ 4 252.1487 1.09
253.1586 C18H21O+ 4 253.1587 -0.18
254.1619 C17[13]CH21O+ 1 254.1626 -2.78
255.1661 C16[13]C2H21O+ 1 255.1659 0.74
257.0733 C16H14ClO+ 3 257.0728 2.12
257.1332 C17H18FO+ 5 257.1336 -1.58
258.1394 C11H24ClFO3+ 4 258.1393 0.72
259.1119 C19H15O+ 4 259.1117 0.53
259.1473 C11H25ClFO3+ 4 259.1471 0.81
260.1189 C10H22ClFO4+ 4 260.1185 1.34
260.1547 C11H26ClFO3+ 4 260.1549 -0.66
261.0676 C15H14ClO2+ 4 261.0677 -0.37
261.1274 C19H17O+ 4 261.1274 0.1
261.1632 C17H22FO+ 5 261.1649 -6.71
262.1344 C10H24ClFO4+ 4 262.1342 0.76
262.1701 C16[13]CH22FO+ 1 262.1688 4.94
263.1429 C19H19O+ 4 263.143 -0.5
264.1467 C18[13]CH19O+ 1 264.1469 -0.95
265.121 C9H23ClFO5+ 5 265.1213 -0.78
265.1545 C17[13]C2H19O+ 1 265.1503 15.87
266.1669 C19H22O+ 4 266.1665 1.48
267.1367 C9H25ClFO5+ 5 267.1369 -0.91
267.1741 C19H23O+ 4 267.1743 -0.84
268.1223 C15H21ClO2+ 4 268.1225 -0.56
268.1773 C18[13]CH23O+ 1 268.1782 -3.39
271.0867 C17H16ClO+ 3 271.0884 -6.21
271.1132 C17H16FO2+ 4 271.1129 1.07
272.1195 C20H16O+ 4 272.1196 -0.17
273.1265 C11H23ClFO4+ 4 273.1263 0.49
273.1634 C21H21+ 5 273.1638 -1.25
274.1337 C11H24ClFO4+ 4 274.1342 -1.68
275.0829 C16H16ClO2+ 4 275.0833 -1.7
275.1428 C20H19O+ 4 275.143 -0.8
276.1126 C13H21ClO4+ 5 276.1123 1.16
276.1501 C11H26ClFO4+ 4 276.1498 0.94
277.1213 C10H23ClFO5+ 5 277.1213 0.25
277.1585 C20H21O+ 4 277.1587 -0.68
278.1666 C20H22O+ 4 278.1665 0.19
279.1735 C17H24FO2+ 4 279.1755 -7.27
280.1767 C16[13]CH24FO2+ 1 280.1794 -9.62
281.1528 C13H26ClO4+ 5 281.1514 4.88
281.1853 C15[13]C2H24FO2+ 1 281.1827 9.03
282.1598 C12[13]CH26ClO4+ 1 282.1553 15.81
283.1495 C13H26[37]ClO4+ 1 283.149 1.81
284.1522 C16H25ClO2+ 4 284.1538 -5.34
285.1042 C18H18ClO+ 3 285.1041 0.62
286.1352 C21H18O+ 4 286.1352 0.1
287.1196 C18H20ClO+ 3 287.1197 -0.42
287.1403 C20[13]CH18O+ 1 287.1391 3.97
288.1506 C21H20O+ 4 288.1509 -1.06
289.1167 C18H19ClF+ 5 289.1154 4.62
289.155 C20[13]CH20O+ 1 289.1548 0.72
290.1302 C20H18O2+ 5 290.1301 0.34
290.16 C15H27ClO3+ 3 290.1643 -14.93
291.1381 C17H20FO3+ 5 291.1391 -3.58
291.1742 C21H23O+ 4 291.1743 -0.53
292.1436 C16[13]CH20FO3+ 1 292.143 2.03
292.177 C20[13]CH23O+ 1 292.1782 -4.37
293.1501 C14H26ClO4+ 5 293.1514 -4.46
293.183 C19[13]C2H23O+ 1 293.1816 4.63
295.0871 C19H16ClO+ 3 295.0884 -4.49
295.1284 C13H24ClO5+ 5 295.1307 -7.62
295.1684 C11H29ClFO5+ 5 295.1682 0.56
296.1769 C20H24O2+ 5 296.1771 -0.47
297.1006 C19H18ClO+ 3 297.1041 -11.78
297.1819 C14H30ClO4+ 5 297.1827 -2.85
299.0838 C18H16ClO2+ 4 299.0833 1.55
301.1592 C19H22FO2+ 4 301.1598 -2.18
302.163 C18[13]CH22FO2+ 1 302.1637 -2.38
303.1123 C18H20ClO2+ 4 303.1146 -7.86
303.1669 C17[13]C2H22FO2+ 1 303.1671 -0.49
304.144 C15H25ClO4+ 5 304.1436 1.23
305.1566 C18H22FO3+ 4 305.1547 5.97
306.1609 C18H23FO3+ 5 306.1626 -5.55
307.1661 C17[13]CH23FO3+ 1 307.1665 -1.24
309.1398 C21H22Cl+ 3 309.1405 -2.01
309.185 C12H31ClFO5+ 5 309.1839 3.74
310.1873 C11[13]CH31ClFO5+ 1 310.1878 -1.62
311.1198 C20H20ClO+ 3 311.1197 0.3
312.1266 C20H21ClO+ 3 312.1275 -2.93
313.1002 C19H18ClO2+ 5 313.099 3.91
313.1355 C20H22ClO+ 3 313.1354 0.49
314.1072 C18[13]CH18ClO2+ 1 314.1029 13.6
314.1401 C19[13]CH22ClO+ 1 314.1393 2.79
315.0937 C19H18[37]ClO2+ 1 315.0966 -9.06
315.1329 C20H22[37]ClO+ 1 315.133 -0.25
319.1691 C22H23O2+ 5 319.1693 -0.46
320.1723 C21[13]CH23O2+ 1 320.1732 -2.79
321.173 C18H25O5+ 2 321.1697 10.43
322.1135 C18H20ClFO2+ 5 322.113 1.29
324.1705 C15H29ClO5+ 5 324.1698 2.18
327.1519 C21H24ClO+ 4 327.151 2.56
328.1537 C20[13]CH24ClO+ 1 328.1549 -3.7
329.1477 C21H24[37]ClO+ 1 329.1486 -2.87
330.1506 C21H24ClF+ 2 330.1545 -11.93
331.1299 C22H19O3+ 5 331.1329 -9.11
331.1404 C19H20FO4+ 4 331.134 19.41
337.1361 C22H22ClO+ 4 337.1354 2.03
337.1784 C16H30ClO5+ 5 337.1776 2.17
338.137 C21[13]CH22ClO+ 1 338.1393 -6.64
338.185 C15[13]CH30ClO5+ 1 338.1815 10.26
339.1331 C22H22[37]ClO+ 1 339.133 0.36
339.1743 C16H30[37]ClO5+ 1 339.1752 -2.64
340.139 C22H22ClF+ 6 340.1389 0.35
345.162 C21H26ClO2+ 4 345.1616 1.11
346.1639 C20[13]CH26ClO2+ 1 346.1655 -4.67
347.1615 C21H26[37]ClO2+ 1 347.1592 6.63
355.1463 C22H24ClO2+ 4 355.1459 1.03
356.1496 C21[13]CH24ClO2+ 1 356.1498 -0.54
357.1438 C22H24[37]ClO2+ 1 357.1435 0.71
358.1461 C25H23Cl+ 3 358.1483 -6.11
373.156 C22H26ClO3+ 3 373.1565 -1.37
374.1599 C21[13]CH26ClO3+ 1 374.1604 -1.37
375.1538 C22H26[37]ClO3+ 1 375.1541 -0.89
376.1575 C25H25ClO+ 2 376.1588 -3.65
391.1685 C19H29ClFO5+ 3 391.1682 0.81
PK$NUM_PEAK: 331
PK$PEAK: m/z int. rel.int.
57.0327 4064 45
67.0532 1256 14
69.0336 740 8
69.0693 2144 24
75.0432 484 5
76.9783 3156 35
78.9756 892 10
79.0542 1456 16
81.0691 1540 17
83.0851 1140 12
91.0547 1024 11
93.0105 4864 55
93.0704 3872 43
95.0071 940 10
95.0857 7392 83
105.0702 1260 14
107.0868 5028 56
109.1026 2892 32
115.0547 576 6
117.0696 888 10
119.0257 668 7
119.0851 4268 48
120.0884 456 5
121.0643 15204 172
121.1008 9112 103
122.0684 1384 15
122.1052 820 9
123.0812 796 9
128.0614 1248 14
129.0687 852 9
131.0841 3372 38
132.0539 664 7
133.0402 1832 20
133.0632 1684 19
133.1 5352 60
134.1025 912 10
135.0384 844 9
135.0793 14240 161
136.0837 1312 14
137.0963 840 9
141.044 492 5
141.0695 1040 11
142.0753 592 6
143.0251 956 10
143.0611 2044 23
143.0847 3120 35
145.0404 556 6
145.0633 5216 59
145.0999 2704 30
146.0694 996 11
147.0796 53184 601
148.083 5128 58
149.0949 4924 55
151.1083 484 5
153.0468 728 8
155.0603 1112 12
155.0842 972 10
156.0902 456 5
157.0417 1032 11
157.0617 736 8
157.0763 2184 24
157.1005 2572 29
158.0719 1484 16
158.1044 448 5
159.0791 19672 222
160.0827 3188 36
161.0574 1240 14
161.0953 16468 186
162.0981 2000 22
163.0741 1408 15
163.1097 876 9
165.0689 1072 12
167.0611 6756 76
168.0634 924 10
169.0404 1272 14
169.0586 2212 25
169.076 1960 22
169.1026 468 5
170.0701 512 5
170.1094 700 7
171.0559 16828 190
171.0793 31896 360
171.1159 1868 21
172.0599 1144 12
172.0832 4468 50
172.1183 564 6
173.0539 3528 39
173.0951 21544 243
174.0575 516 5
174.0991 2136 24
175.0767 992 11
175.0897 980 11
175.1106 1668 18
177.0902 1820 20
179.0852 512 5
179.1053 560 6
181.0785 464 5
181.1026 536 6
183.0558 3196 36
183.0788 1260 14
183.1169 752 8
184.0874 624 7
185.0556 1276 14
185.0718 23196 262
185.0949 21676 245
186.0751 2076 23
186.0988 3244 36
187.0739 26928 304
187.1106 2896 32
188.0783 2668 30
188.1159 820 9
189.072 536 6
189.0892 3148 35
190.094 636 7
191.0852 968 10
193.0771 3060 34
193.1012 684 7
194.079 604 6
195.0568 1772 20
195.0784 2208 24
195.1157 932 10
196.0609 660 7
196.086 1100 12
197.0546 696 7
197.0717 1516 17
197.0953 6224 70
198.1008 1716 19
199.074 3112 35
199.1102 3840 43
200.0775 688 7
200.1141 544 6
201.0909 688 7
203.0696 724 8
203.1068 3060 34
205.0765 448 5
205.1005 1224 13
207.0799 604 6
207.0949 488 5
207.1177 448 5
208.0868 1776 20
209.0709 684 7
209.095 5472 61
209.1314 452 5
210.1012 2152 24
211.0524 488 5
211.0755 784 8
211.1114 8108 91
212.1166 2016 22
213.0668 2024 22
213.0906 1580 17
213.127 20124 227
214.1303 3848 43
215.0654 792 8
215.1075 720 8
217.1008 604 6
219.0568 500 5
219.0794 688 7
219.0928 520 5
219.1156 508 5
221.0727 496 5
221.0948 6224 70
221.1309 1296 14
222.1033 2844 32
223.1111 16680 188
224.1166 4268 48
225.088 700 7
225.1267 3116 35
226.0984 588 6
226.1347 652 7
227.1073 928 10
227.1415 2056 23
228.1473 464 5
229.0997 460 5
230.1084 1016 11
231.1169 1092 12
232.1212 468 5
233.0721 572 6
233.0956 1196 13
233.1316 544 6
234.1031 2916 32
235.0513 500 5
235.1105 5744 64
235.1486 2236 25
236.1182 1788 20
236.1503 544 6
237.0668 448 5
237.091 468 5
237.1264 5672 64
238.1334 1196 13
239.1074 1048 11
239.1427 5652 63
240.1464 1188 13
241.1217 2880 32
241.1572 2616 29
242.1232 484 5
242.1609 740 8
243.1175 664 7
244.1258 644 7
245.0955 808 9
245.1323 2116 23
246.105 752 8
246.1385 1116 12
247.0505 836 9
247.0891 1572 17
247.1093 1336 15
247.1453 804 9
248.119 6924 78
249.0867 576 6
249.1265 8068 91
249.1649 692 7
250.1319 2404 27
250.17 1272 14
251.0827 1552 17
251.1062 800 9
251.1418 2576 29
252.1489 1348 15
253.1586 21240 240
254.1619 4444 50
255.1661 464 5
257.0733 840 9
257.1332 628 7
258.1394 608 6
259.1119 1952 22
259.1473 1744 19
260.1189 3288 37
260.1547 1392 15
261.0676 960 10
261.1274 4332 49
261.1632 4612 52
262.1344 5076 57
262.1701 1168 13
263.1429 76620 866
264.1467 18668 211
265.121 516 5
265.1545 1752 19
266.1669 484 5
267.1367 2008 22
267.1741 2656 30
268.1223 512 5
268.1773 644 7
271.0867 752 8
271.1132 1048 11
272.1195 1584 17
273.1265 4272 48
273.1634 1708 19
274.1337 2308 26
275.0829 1288 14
275.1428 7812 88
276.1126 452 5
276.1501 6652 75
277.1213 2692 30
277.1585 26772 302
278.1666 88304 999
279.1735 62556 707
280.1767 10380 117
281.1528 4628 52
281.1853 1152 13
282.1598 900 10
283.1495 1152 13
284.1522 472 5
285.1042 604 6
286.1352 5324 60
287.1196 1676 18
287.1403 1776 20
288.1506 11024 124
289.1167 1076 12
289.155 2780 31
290.1302 964 10
290.16 516 5
291.1381 3492 39
291.1742 24680 279
292.1436 792 8
292.177 5820 65
293.1501 796 9
293.183 612 6
295.0871 720 8
295.1284 600 6
295.1684 2276 25
296.1769 5540 62
297.1006 484 5
297.1819 2220 25
299.0838 1308 14
301.1592 25360 286
302.163 5312 60
303.1123 576 6
303.1669 512 5
304.144 1124 12
305.1566 728 8
306.1609 12772 144
307.1661 2656 30
309.1398 536 6
309.185 6064 68
310.1873 856 9
311.1198 1180 13
312.1266 652 7
313.1002 2192 24
313.1355 4844 54
314.1072 648 7
314.1401 1000 11
315.0937 704 7
315.1329 1672 18
319.1691 16112 182
320.1723 3896 44
321.173 688 7
322.1135 1016 11
324.1705 1316 14
327.1519 13876 156
328.1537 3004 33
329.1477 5340 60
330.1506 784 8
331.1299 672 7
331.1404 520 5
337.1361 13452 152
337.1784 1672 18
338.137 3672 41
338.185 472 5
339.1331 4068 46
339.1743 548 6
340.139 896 10
345.162 5300 59
346.1639 1320 14
347.1615 1452 16
355.1463 47972 542
356.1496 13224 149
357.1438 14400 162
358.1461 2472 27
373.156 10572 119
374.1599 3024 34
375.1538 4056 45
376.1575 784 8
391.1685 644 7
//
