ACCESSION: MSBNK-Athens_Univ-AU240206
RECORD_TITLE: Fluocinolone acetonide; LC-ESI-QTOF; MS2; CE: Ramp 24.7-37.0 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 2402
CH$NAME: Fluocinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30F2O6
CH$EXACT_MASS: 452.2010451
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS
67-73-2
CH$LINK: CHEBI
31623
CH$LINK: KEGG
D01825
CH$LINK: PUBCHEM
CID:6215
CH$LINK: INCHIKEY
FEBLZLNTKCEFIT-VSXGLTOVSA-N
CH$LINK: CHEMSPIDER
5980
CH$LINK: COMPTOX
DTXSID0040674
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.7-37.0 eV
AC$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 8.746 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$FOCUSED_ION: BASE_PEAK 435.218
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
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: splash10-00dr-0492000000-fdd0c346c7ae9bd488ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.017 C3H3O+ 1 55.0178 -15.44
59.0486 C3H7O+ 1 59.0491 -9.68
67.0534 C5H7+ 1 67.0542 -12.1
69.0333 C4H5O+ 2 69.0335 -2.68
69.069 C5H9+ 1 69.0699 -13.37
71.0124 C3H3O2+ 2 71.0128 -5.23
71.0491 C4H7O+ 2 71.0491 -1.16
79.0537 C6H7+ 2 79.0542 -6.87
81.033 C5H5O+ 2 81.0335 -6.52
81.0698 C6H9+ 2 81.0699 -1.25
83.0495 C5H7O+ 2 83.0491 4.39
85.0291 CH6FO3+ 2 85.0295 -5.77
87.043 C4H7O2+ 2 87.0441 -11.82
91.0541 C7H7+ 2 91.0542 -1.59
93.0708 C4H10FO+ 3 93.071 -2.31
95.0501 C3H8FO2+ 3 95.0503 -2.22
95.086 C7H11+ 3 95.0855 5.44
97.0291 C2H6FO3+ 2 97.0295 -4.4
99.0441 C5H7O2+ 2 99.0441 0.62
105.072 C2H11F2O2+ 3 105.0722 -1.45
107.0859 C8H11+ 3 107.0855 3.04
109.0648 C7H9O+ 3 109.0648 0.49
111.0439 C6H7O2+ 3 111.0441 -1.55
115.0395 C5H7O3+ 2 115.039 4.2
115.0522 C9H7+ 1 115.0542 -17.84
117.0692 C9H9+ 2 117.0699 -5.99
119.084 C9H11+ 2 119.0855 -12.71
121.0644 C8H9O+ 3 121.0648 -3.6
122.0673 C7[13]CH9O+ 1 122.0687 -11.62
123.0603 C8H8F+ 2 123.0605 -1.41
123.0793 C8H11O+ 2 123.0804 -9
125.0588 C7H9O2+ 2 125.0597 -7.6
127.038 C6H7O3+ 3 127.039 -8
129.0692 C10H9+ 3 129.0699 -5.17
131.0849 C10H11+ 3 131.0855 -4.71
133.0642 C9H9O+ 3 133.0648 -4.75
133.0987 C10H13+ 1 133.1012 -18.93
135.042 C8H7O2+ 2 135.0441 -14.89
135.059 C9H8F+ 2 135.0605 -11.06
135.0795 C9H11O+ 3 135.0804 -6.71
136.0831 C8[13]CH11O+ 1 136.0843 -8.88
137.0587 C8H9O2+ 3 137.0597 -7.24
137.0752 C9H10F+ 2 137.0761 -6.61
139.0371 C8H5F2+ 3 139.0354 12.04
139.0543 C11H7+ 3 139.0542 0.65
139.075 C8H11O2+ 3 139.0754 -2.42
141.0544 C7H9O3+ 4 141.0546 -1.76
141.0691 C11H9+ 3 141.0699 -5.62
142.0771 C11H10+ 3 142.0777 -3.93
143.0838 C11H11+ 2 143.0855 -12.29
145.0636 C10H9O+ 3 145.0648 -8.27
145.1003 C11H13+ 3 145.1012 -6.27
146.0673 C9[13]CH9O+ 1 146.0687 -9.77
147.0793 C10H11O+ 3 147.0804 -7.89
148.0823 C9[13]CH11O+ 1 148.0843 -13.97
149.0582 C9H9O2+ 2 149.0597 -9.81
149.0741 C10H10F+ 2 149.0761 -13.6
149.095 C10H13O+ 3 149.0961 -7.46
151.0393 C8H7O3+ 3 151.039 2.1
151.0543 C12H7+ 3 151.0542 0.24
151.0742 C9H11O2+ 3 151.0754 -7.83
152.0777 C8[13]CH11O2+ 1 152.0793 -10.49
153.0531 C8H9O3+ 4 153.0546 -9.83
153.0702 C12H9+ 3 153.0699 2.1
153.0922 C6H14FO3+ 3 153.0921 0.12
155.0694 C8H11O3+ 4 155.0703 -5.72
155.0833 C12H11+ 2 155.0855 -14.23
156.0745 C7[13]CH11O3+ 1 156.0742 1.9
157.0641 C11H9O+ 3 157.0648 -4.32
157.0989 C12H13+ 2 157.1012 -14.68
158.0719 C11H10O+ 3 158.0726 -4.33
159.0791 C11H11O+ 3 159.0804 -8.55
160.0835 C10[13]CH11O+ 1 160.0843 -5.01
161.0586 C10H9O2+ 3 161.0597 -6.77
161.0744 C11H10F+ 2 161.0761 -10.62
161.0952 C11H13O+ 3 161.0961 -5.4
162.0624 C9[13]CH9O2+ 1 162.0636 -7.43
163.0541 C13H7+ 3 163.0542 -0.66
163.0745 C10H11O2+ 3 163.0754 -5.01
164.0766 C9[13]CH11O2+ 1 164.0793 -16.04
165.0705 C10H10FO+ 3 165.071 -3.35
165.0889 C10H13O2+ 2 165.091 -13.02
166.0752 C9[13]CH10FO+ 1 166.0749 1.43
167.0685 C9H11O3+ 4 167.0703 -10.67
167.0849 C13H11+ 3 167.0855 -3.49
168.0549 C12H8O+ 2 168.057 -12.01
169.0467 C9H7F2O+ 4 169.0459 4.21
169.064 C12H9O+ 3 169.0648 -4.55
169.0827 C10H11F2+ 2 169.0823 2
169.1011 C13H13+ 3 169.1012 -0.5
170.0708 C11[13]CH9O+ 1 170.0687 12.61
171.0794 C12H11O+ 3 171.0804 -5.84
172.0837 C11[13]CH11O+ 1 172.0843 -3.64
173.0578 C11H9O2+ 3 173.0597 -11.04
173.0753 C12H10F+ 2 173.0761 -4.78
173.0948 C12H13O+ 3 173.0961 -7.58
174.0967 C11[13]CH13O+ 1 174.1 -18.87
175.0749 C11H11O2+ 3 175.0754 -2.86
175.0916 C12H12F+ 2 175.0918 -1.13
175.1099 C12H15O+ 3 175.1117 -10.61
177.0532 C10H9O3+ 4 177.0546 -7.8
177.0699 C14H9+ 3 177.0699 0.38
177.0887 C11H13O2+ 2 177.091 -13.02
178.0566 C11H8F2+ 1 178.0589 -12.81
178.076 C14H10+ 3 178.0777 -9.56
179.0491 C13H7O+ 3 179.0491 -0.49
179.0691 C10H11O3+ 4 179.0703 -6.35
179.0858 C14H11+ 3 179.0855 1.65
180.072 C11H10F2+ 1 180.0745 -13.82
180.0903 C14H12+ 2 180.0934 -17.08
181.0646 C13H9O+ 3 181.0648 -1.22
181.0854 C10H13O3+ 4 181.0859 -2.63
181.0995 C14H13+ 3 181.1012 -9.05
182.0699 C13H10O+ 2 182.0726 -14.93
183.0615 C10H9F2O+ 3 183.0616 -0.58
183.0794 C13H11O+ 3 183.0804 -5.66
183.114 C14H15+ 2 183.1168 -15.23
184.0849 C12[13]CH11O+ 1 184.0843 3.21
185.0588 C12H9O2+ 3 185.0597 -5.05
185.0759 C13H10F+ 2 185.0761 -1.24
185.0948 C13H13O+ 3 185.0961 -6.96
186.0619 C11[13]CH9O2+ 1 186.0636 -9.16
186.1003 C12[13]CH13O+ 1 186.1 1.75
187.0743 C12H11O2+ 3 187.0754 -5.5
187.1098 C13H15O+ 3 187.1117 -10.4
188.0779 C11[13]CH11O2+ 1 188.0793 -7.37
189.0694 C12H10FO+ 3 189.071 -8.37
189.0894 C12H13O2+ 3 189.091 -8.73
190.078 C11[13]CH10FO+ 1 190.0749 16.09
191.0669 C12H9F2+ 3 191.0667 1
191.0851 C15H11+ 3 191.0855 -2.01
192.0931 C14[13]CH11+ 1 192.0894 19.12
193.0654 C11H10FO2+ 3 193.0659 -2.51
193.0863 C11H13O3+ 4 193.0859 1.78
193.101 C15H13+ 3 193.1012 -0.69
194.071 C14H10O+ 3 194.0726 -8.45
195.0642 C10H11O4+ 5 195.0652 -5.23
195.0798 C14H11O+ 3 195.0804 -3.41
195.0983 C12H13F2+ 3 195.098 1.48
195.1154 C15H15+ 3 195.1168 -7.21
196.0862 C14H12O+ 3 196.0883 -10.65
197.0584 C13H9O2+ 3 197.0597 -6.39
197.0768 C11H11F2O+ 3 197.0772 -2.36
197.0953 C14H13O+ 3 197.0961 -3.8
198.0994 C13[13]CH13O+ 1 198.1 -2.77
199.0753 C13H11O2+ 3 199.0754 -0.11
199.0913 C14H12F+ 2 199.0918 -2.21
199.1092 C14H15O+ 3 199.1117 -12.75
201.0897 C13H13O2+ 3 201.091 -6.64
203.0682 C13H9F2+ 4 203.0667 7.55
203.0844 C16H11+ 3 203.0855 -5.41
205.0648 C15H9O+ 3 205.0648 0.02
205.1002 C16H13+ 3 205.1012 -4.56
206.0675 C14[13]CH9O+ 1 206.0687 -5.85
206.1081 C15[13]CH13+ 1 206.1051 14.73
207.0801 C15H11O+ 3 207.0804 -1.79
207.1149 C16H15+ 3 207.1168 -9.38
208.0863 C15H12O+ 3 208.0883 -9.58
209.0947 C15H13O+ 3 209.0961 -6.67
209.1312 C16H17+ 3 209.1325 -6.09
210.1008 C15H14O+ 2 210.1039 -14.67
211.0747 C14H11O2+ 3 211.0754 -3.08
211.1109 C15H15O+ 3 211.1117 -3.81
212.0785 C13[13]CH11O2+ 1 212.0793 -3.44
212.118 C15H16O+ 3 212.1196 -7.41
213.0693 C17H9+ 3 213.0699 -2.93
213.0898 C14H13O2+ 3 213.091 -5.44
213.1258 C15H17O+ 3 213.1274 -7.46
214.0939 C14H14O2+ 1 214.0988 -22.98
214.1286 C14[13]CH17O+ 1 214.1313 -12.66
215.0731 C7H13F2O5+ 3 215.0726 2.68
215.0852 C17H11+ 3 215.0855 -1.62
215.1055 C14H15O2+ 3 215.1067 -5.53
215.1253 C12H17F2O+ 5 215.1242 5.13
216.0908 C17H12+ 3 216.0934 -11.97
217.1002 C17H13+ 3 217.1012 -4.38
219.0785 C16H11O+ 3 219.0804 -9.07
219.1167 C17H15+ 3 219.1168 -0.41
220.0875 C16H12O+ 3 220.0883 -3.7
220.1231 C17H16+ 3 220.1247 -7.01
221.0779 C13H11F2O+ 5 221.0772 2.91
221.0953 C16H13O+ 3 221.0961 -3.71
221.1319 C17H17+ 3 221.1325 -2.82
222.1029 C16H14O+ 3 222.1039 -4.72
223.076 C15H11O2+ 3 223.0754 3.03
223.111 C16H15O+ 3 223.1117 -3.36
224.0786 C14[13]CH11O2+ 1 224.0793 -3.15
224.1147 C15[13]CH15O+ 1 224.1156 -4.39
225.0897 C15H13O2+ 3 225.091 -5.96
225.1271 C16H17O+ 3 225.1274 -1.35
226.0976 C14[13]CH13O2+ 1 226.0949 11.71
226.1306 C15[13]CH17O+ 1 226.1313 -3.17
227.0856 C18H11+ 3 227.0855 0.53
227.1056 C15H15O2+ 3 227.1067 -4.83
227.1431 C16H19O+ 3 227.143 0.27
228.0931 C18H12+ 3 228.0934 -1.15
229.1007 C18H13+ 3 229.1012 -2.03
230.1089 C18H14+ 3 230.109 -0.57
231.0816 C14H12FO2+ 4 231.0816 -0.09
231.1167 C15H16FO+ 3 231.118 -5.53
232.0883 C17H12O+ 3 232.0883 0.03
232.1219 C14[13]CH16FO+ 1 232.1219 -0.01
233.0947 C17H13O+ 3 233.0961 -5.88
233.1328 C18H17+ 4 233.1325 1.58
234.1026 C17H14O+ 3 234.1039 -5.49
234.1333 C17[13]CH17+ 1 234.1364 -13.06
235.0734 C16H11O2+ 3 235.0754 -8.27
235.1113 C17H15O+ 3 235.1117 -1.97
236.0823 C16H12O2+ 3 236.0832 -3.94
236.1157 C16[13]CH15O+ 1 236.1156 0.4
237.0905 C16H13O2+ 3 237.091 -1.95
237.1267 C17H17O+ 3 237.1274 -2.96
238.0976 C16H14O2+ 3 238.0988 -5.09
238.1299 C16[13]CH17O+ 1 238.1313 -5.8
239.106 C16H15O2+ 3 239.1067 -2.81
239.1417 C17H19O+ 3 239.143 -5.47
240.1112 C16H16O2+ 3 240.1145 -13.72
240.1457 C16[13]CH19O+ 1 240.1469 -5.16
241.086 C15H13O3+ 4 241.0859 0.48
241.0977 C19H13+ 3 241.1012 -14.58
241.1222 C16H17O2+ 3 241.1223 -0.54
242.0901 C14[13]CH13O3+ 1 242.0898 1.11
242.1075 C19H14+ 3 242.109 -6.27
242.125 C15[13]CH17O2+ 1 242.1262 -5.06
243.0821 C15H12FO2+ 4 243.0816 2.03
243.1171 C19H15+ 4 243.1168 1.11
244.1198 C18[13]CH15+ 1 244.1207 -4.01
245.0964 C18H13O+ 4 245.0961 1.13
245.1321 C16H18FO+ 3 245.1336 -6.28
246.1037 C18H14O+ 4 246.1039 -0.91
246.1376 C15[13]CH18FO+ 1 246.1375 0.18
247.1108 C18H15O+ 3 247.1117 -3.84
248.084 C14H13FO3+ 3 248.0843 -1.31
248.1172 C18H16O+ 3 248.1196 -9.72
249.09 C17H13O2+ 3 249.091 -3.95
249.1267 C18H17O+ 3 249.1274 -2.66
250.096 C17H14O2+ 3 250.0988 -11.23
250.1319 C17[13]CH17O+ 1 250.1313 2.37
251.1058 C17H15O2+ 3 251.1067 -3.34
251.1426 C18H19O+ 3 251.143 -1.69
252.1096 C16[13]CH15O2+ 1 252.1106 -3.81
252.1448 C17[13]CH19O+ 1 252.1469 -8.48
253.1215 C17H17O2+ 3 253.1223 -3.32
254.1251 C16[13]CH17O2+ 1 254.1262 -4.2
255.1162 C17H16FO+ 3 255.118 -6.99
255.135 C17H19O2+ 3 255.138 -11.76
256.1248 C16[13]CH16FO+ 1 256.1219 11.56
256.1448 C16[13]CH19O2+ 1 256.1419 11.6
257.0945 C19H13O+ 3 257.0961 -6.04
257.1333 C20H17+ 5 257.1325 3.19
258.1036 C19H14O+ 4 258.1039 -1.14
258.1355 C19[13]CH17+ 1 258.1364 -3.48
259.1111 C19H15O+ 3 259.1117 -2.53
260.1196 C19H16O+ 4 260.1196 0.24
261.1273 C19H17O+ 4 261.1274 -0.33
262.0997 C15H15FO3+ 3 262.1 -1.22
262.1308 C18[13]CH17O+ 1 262.1313 -1.93
263.105 C18H15O2+ 3 263.1067 -6.16
263.1423 C19H19O+ 3 263.143 -2.97
264.1142 C18H16O2+ 3 264.1145 -1.1
264.1458 C18[13]CH19O+ 1 264.1469 -4.4
265.0967 C21H13+ 2 265.1012 -16.9
265.1211 C18H17O2+ 3 265.1223 -4.53
265.153 C19H21O+ 1 265.1587 -21.33
266.1268 C17[13]CH17O2+ 1 266.1262 2.04
267.1007 C17H15O3+ 4 267.1016 -3.38
267.1367 C18H19O2+ 3 267.138 -4.55
268.1414 C17[13]CH19O2+ 1 268.1419 -1.89
269.0969 C17H14FO2+ 4 269.0972 -1.21
269.1341 C18H18FO+ 5 269.1336 1.69
269.1485 C18H21O2+ 2 269.1536 -18.85
271.1117 C20H15O+ 4 271.1117 -0.27
271.149 C21H19+ 5 271.1481 3.33
272.1197 C19[13]CH15O+ 1 272.1156 14.97
272.1514 C20[13]CH19+ 1 272.152 -2.32
273.1278 C20H17O+ 4 273.1274 1.66
274.1011 C13H16F2O4+ 3 274.1011 -0.15
274.1305 C19[13]CH17O+ 1 274.1313 -2.94
275.1063 C19H15O2+ 3 275.1067 -1.3
275.1414 C20H19O+ 3 275.143 -5.85
276.1134 C19H16O2+ 3 276.1145 -3.74
276.1432 C19[13]CH19O+ 1 276.1469 -13.7
277.122 C19H17O2+ 3 277.1223 -1.26
277.1589 C20H21O+ 4 277.1587 0.69
278.1273 C19H18O2+ 3 278.1301 -10.18
278.166 C20H22O+ 4 278.1665 -1.73
279.1378 C16H20FO3+ 3 279.1391 -4.55
279.1746 C20H23O+ 4 279.1743 0.79
280.1434 C15[13]CH20FO3+ 1 280.143 1.45
281.1338 C22H17+ 5 281.1325 4.68
281.147 C19H21O2+ 1 281.1536 -23.35
282.1367 C21[13]CH17+ 1 282.1364 0.96
282.1528 C18[13]CH21O2+ 1 282.1575 -16.53
283.111 C21H15O+ 4 283.1117 -2.66
283.1488 C19H20FO+ 5 283.1493 -1.65
284.1173 C21H16O+ 3 284.1196 -8.02
285.1088 C18H15F2O+ 5 285.1085 1.01
285.1298 C15H19F2O3+ 4 285.1297 0.56
286.0975 C20H14O2+ 3 286.0988 -4.71
287.1069 C20H15O2+ 3 287.1067 0.75
287.1467 C15H21F2O3+ 4 287.1453 4.91
288.105 C13H17FO6+ 2 288.1004 16.06
288.1155 C17H17FO3+ 3 288.1156 -0.39
289.1223 C20H17O2+ 3 289.1223 -0.09
289.1594 C18H22FO2+ 4 289.1598 -1.46
290.1256 C19[13]CH17O2+ 1 290.1262 -2.2
291.1379 C20H19O2+ 3 291.138 -0.15
291.1717 C21H23O+ 3 291.1743 -9.09
292.1054 C19H16O3+ 4 292.1094 -13.73
292.116 C13H18F2O5+ 3 292.1117 14.69
292.1407 C19[13]CH19O2+ 1 292.1419 -4.04
292.1825 C21H24O+ 4 292.1822 1.19
293.1176 C19H17O3+ 4 293.1172 1.29
293.1327 C23H17+ 5 293.1325 0.8
294.1247 C19H18O3+ 4 294.125 -1.13
295.133 C19H19O3+ 4 295.1329 0.45
296.1375 C18[13]CH19O3+ 1 296.1368 2.44
296.1731 C20H24O2+ 3 296.1771 -13.59
297.1464 C20H19F2+ 4 297.1449 4.96
297.1875 C14H27F2O4+ 3 297.1872 1.06
298.1402 C15H22O6+ 4 298.1411 -2.85
299.108 C18H16FO3+ 3 299.1078 0.63
299.144 C22H19O+ 4 299.143 3.19
300.1454 C21[13]CH19O+ 1 300.1469 -5.13
301.1226 C21H17O2+ 3 301.1223 0.83
301.1532 C22H21O+ 3 301.1587 -18.36
302.1264 C20[13]CH17O2+ 1 302.1262 0.48
302.1586 C21[13]CH21O+ 1 302.1626 -13.17
303.1273 C14H20FO6+ 2 303.1238 11.27
304.1094 C20H16O3+ 4 304.1094 -0.12
305.1139 C19[13]CH16O3+ 1 305.1133 1.98
305.1339 C21H18FO+ 5 305.1336 1.05
307.1335 C17H20FO4+ 4 307.134 -1.67
307.1674 C21H23O2+ 3 307.1693 -5.98
308.1371 C21H18F2+ 4 308.1371 -0.18
309.1484 C20H21O3+ 4 309.1485 -0.5
309.1868 C15H27F2O4+ 3 309.1872 -1.3
310.1509 C19[13]CH21O3+ 1 310.1524 -4.98
311.1441 C20H20FO2+ 4 311.1442 -0.26
312.1487 C19[13]CH20FO2+ 1 312.1481 1.91
313.1279 C16H19F2O4+ 3 313.1246 10.59
313.1386 C23H18F+ 5 313.1387 -0.43
314.1389 C22[13]CH18F+ 1 314.1426 -11.96
315.1391 C22H19O2+ 3 315.138 3.57
316.1415 C21[13]CH19O2+ 1 316.1419 -1.09
317.1356 C19H19F2O2+ 4 317.1348 2.54
317.1561 C16H23F2O4+ 3 317.1559 0.66
319.1333 C21H19O3+ 4 319.1329 1.41
319.1649 C22H23O2+ 3 319.1693 -13.6
320.1361 C20[13]CH19O3+ 1 320.1368 -2.08
320.1601 C18H24O5+ 4 320.1618 -5.24
321.1275 C24H17O+ 4 321.1274 0.47
322.1311 C24H18O+ 3 322.1352 -12.68
325.1433 C20H21O4+ 5 325.1434 -0.36
327.1575 C21H21F2O+ 5 327.1555 6.25
328.1594 C20[13]CH21F2O+ 1 328.1594 -0.04
329.1539 C20H22FO3+ 3 329.1547 -2.46
330.1586 C19[13]CH22FO3+ 1 330.1587 -0.07
331.1492 C23H20FO+ 4 331.1493 -0.3
335.1478 C18H23O6+ 3 335.1489 -3.22
337.1434 C21H21O4+ 4 337.1434 -0.04
337.1827 C16H27F2O5+ 4 337.1821 1.66
338.1466 C20[13]CH21O4+ 1 338.1473 -2.26
338.1826 C23H24F2+ 4 338.1841 -4.36
339.139 C24H19O2+ 3 339.138 3.15
339.1729 C22H24FO2+ 3 339.1755 -7.73
340.142 C23[13]CH19O2+ 1 340.1419 0.47
341.1388 C20H21O5+ 4 341.1384 1.39
345.1481 C23H21O3+ 4 345.1485 -1.13
346.1612 C17H24F2O5+ 4 346.1586 7.35
347.1427 C23H20FO2+ 3 347.1442 -4.38
347.1666 C17H25F2O5+ 4 347.1665 0.53
348.1708 C16[13]CH25F2O5+ 1 348.1704 1.21
349.1611 C20H23F2O3+ 3 349.161 0.24
350.164 C23H23FO2+ 3 350.1677 -10.56
355.1543 C21H23O5+ 3 355.154 0.91
355.1884 C22H27O4+ 4 355.1904 -5.52
356.1564 C20[13]CH23O5+ 1 356.1579 -4.29
356.1944 C21[13]CH27O4+ 1 356.1943 0.4
357.1504 C21H22FO4+ 3 357.1497 2.19
357.1874 C19H27F2O4+ 2 357.1872 0.68
358.1542 C20[13]CH22FO4+ 1 358.1536 1.76
359.1445 C24H20FO2+ 3 359.1442 0.98
360.1476 C23[13]CH20FO2+ 1 360.1481 -1.33
361.1437 C23H21O4+ 4 361.1434 0.85
365.1543 C23H22FO3+ 2 365.1547 -1.35
375.1598 C18H25F2O6+ 3 375.1614 -4.19
375.1948 C19H29F2O5+ 2 375.1978 -7.89
376.165 C17[13]CH25F2O6+ 1 376.1653 -0.75
376.2101 C18[13]CH29F2O5+ 1 376.2017 22.41
377.1575 C24H22FO3+ 2 377.1547 7.3
378.159 C23[13]CH22FO3+ 1 378.1587 0.82
393.2067 C22H30FO5+ 2 393.2072 -1.12
394.2129 C22H31FO5+ 1 394.215 -5.43
395.1749 C21H25F2O5+ 2 395.1665 21.38
413.1961 C24H29O6+ 1 413.1959 0.64
414.1991 C23[13]CH29O6+ 1 414.1998 -1.71
415.1922 C24H28FO5+ 2 415.1915 1.71
416.1954 C23[13]CH28FO5+ 1 416.1954 0
417.2027 C22[13]C2H28FO5+ 1 417.1988 9.38
433.2019 C24H30FO6+ 1 433.2021 -0.41
434.2061 C23[13]CH30FO6+ 1 434.206 0.13
435.1918 C24H29F2O5+ 1 435.1978 -13.62
435.2053 C24H29F2O5+ 1 435.1978 17.22
453.2096 C24H31F2O6+ 1 453.2083 2.81
PK$NUM_PEAK: 405
PK$PEAK: m/z int. rel.int.
55.017 1912 45
59.0486 9360 222
67.0534 560 13
69.0333 1504 35
69.069 392 9
71.0124 492 11
71.0491 392 9
79.0537 888 21
81.033 688 16
81.0698 884 21
83.0495 480 11
85.0291 300 7
87.043 804 19
91.0541 500 11
93.0708 1376 32
95.0501 684 16
95.086 920 21
97.0291 560 13
99.0441 320 7
105.072 1160 27
107.0859 472 11
109.0648 832 19
111.0439 448 10
115.0395 500 11
115.0522 372 8
117.0692 536 12
119.084 564 13
121.0644 41988 999
122.0673 4076 96
123.0603 392 9
123.0793 744 17
125.0588 1004 23
127.038 444 10
129.0692 604 14
131.0849 752 17
133.0642 3420 81
133.0987 464 11
135.042 1080 25
135.059 488 11
135.0795 8332 198
136.0831 708 16
137.0587 2112 50
137.0752 2432 57
139.0371 440 10
139.0543 2268 53
139.075 1408 33
141.0544 900 21
141.0691 860 20
142.0771 356 8
143.0838 1196 28
145.0636 6148 146
145.1003 656 15
146.0673 804 19
147.0793 7304 173
148.0823 724 17
149.0582 1196 28
149.0741 800 19
149.095 400 9
151.0393 972 23
151.0543 420 9
151.0742 2680 63
152.0777 332 7
153.0531 820 19
153.0702 1136 27
153.0922 360 8
155.0694 2464 58
155.0833 1088 25
156.0745 304 7
157.0641 1164 27
157.0989 648 15
158.0719 1080 25
159.0791 8852 210
160.0835 1260 29
161.0586 4244 100
161.0744 724 17
161.0952 1456 34
162.0624 352 8
163.0541 848 20
163.0745 2168 51
164.0766 316 7
165.0705 3260 77
165.0889 324 7
166.0752 332 7
167.0685 704 16
167.0849 824 19
168.0549 332 7
169.0467 400 9
169.064 2288 54
169.0827 424 10
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170.0708 364 8
171.0794 11568 275
172.0837 1584 37
173.0578 748 17
173.0753 364 8
173.0948 2792 66
174.0967 532 12
175.0749 1940 46
175.0916 344 8
175.1099 608 14
177.0532 760 18
177.0699 2188 52
177.0887 380 9
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179.0691 1684 40
179.0858 1652 39
180.072 360 8
180.0903 596 14
181.0646 2824 67
181.0854 424 10
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182.0699 756 17
183.0615 492 11
183.0794 3824 90
183.114 332 7
184.0849 792 18
185.0588 3032 72
185.0759 664 15
185.0948 4584 109
186.0619 596 14
186.1003 1012 24
187.0743 4816 114
187.1098 968 23
188.0779 468 11
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189.0894 912 21
190.078 428 10
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192.0931 572 13
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193.101 1440 34
194.071 316 7
195.0642 416 9
195.0798 3468 82
195.0983 312 7
195.1154 1388 33
196.0862 1296 30
197.0584 476 11
197.0768 1008 23
197.0953 6392 152
198.0994 1400 33
199.0753 972 23
199.0913 440 10
199.1092 1544 36
201.0897 1004 23
203.0682 940 22
203.0844 1256 29
205.0648 6612 157
205.1002 1544 36
206.0675 1040 24
206.1081 420 9
207.0801 1052 25
207.1149 380 9
208.0863 1708 40
209.0947 5232 124
209.1312 796 18
210.1008 1436 34
211.0747 1692 40
211.1109 12600 299
212.0785 496 11
212.118 5384 128
213.0693 376 8
213.0898 1780 42
213.1258 4912 116
214.0939 516 12
214.1286 572 13
215.0731 332 7
215.0852 1100 26
215.1055 784 18
215.1253 444 10
216.0908 896 21
217.1002 820 19
219.0785 816 19
219.1167 1276 30
220.0875 784 18
220.1231 400 9
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221.0953 3888 92
221.1319 572 13
222.1029 4644 110
223.076 3664 87
223.111 22816 542
224.0786 840 19
224.1147 4696 111
225.0897 2356 56
225.1271 4372 104
226.0976 632 15
226.1306 1188 28
227.0856 708 16
227.1056 1588 37
227.1431 684 16
228.0931 404 9
229.1007 1068 25
230.1089 680 16
231.0816 1076 25
231.1167 2808 66
232.0883 476 11
232.1219 668 15
233.0947 2172 51
233.1328 2196 52
234.1026 2164 51
234.1333 452 10
235.0734 556 13
235.1113 11048 262
236.0823 320 7
236.1157 3192 75
237.0905 1564 37
237.1267 12460 296
238.0976 1204 28
238.1299 2284 54
239.106 7068 168
239.1417 2020 48
240.1112 3100 73
240.1457 660 15
241.086 2912 69
241.0977 1708 40
241.1222 11028 262
242.0901 484 11
242.1075 784 18
242.125 2444 58
243.0821 428 10
243.1171 3364 80
244.1198 656 15
245.0964 932 22
245.1321 1764 41
246.1037 2952 70
246.1376 312 7
247.1108 6088 144
248.084 384 9
248.1172 3100 73
249.09 1548 36
249.1267 9588 228
250.096 1132 26
250.1319 2900 68
251.1058 8024 190
251.1426 9900 235
252.1096 1580 37
252.1448 2488 59
253.1215 15980 380
254.1251 2908 69
255.1162 2156 51
255.135 1644 39
256.1248 636 15
256.1448 344 8
257.0945 852 20
257.1333 1676 39
258.1036 2200 52
258.1355 544 12
259.1111 4704 111
260.1196 2536 60
261.1273 18440 438
262.0997 1464 34
262.1308 3812 90
263.105 3332 79
263.1423 9652 229
264.1142 1552 36
264.1458 1628 38
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269.1341 1272 30
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272.1197 500 11
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273.1278 12028 286
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275.1063 2880 68
275.1414 1616 38
276.1134 2696 64
276.1432 364 8
277.122 11496 273
277.1589 1200 28
278.1273 4324 102
278.166 528 12
279.1378 20792 494
279.1746 1460 34
280.1434 3484 82
281.1338 6504 154
281.147 2952 70
282.1367 1628 38
282.1528 592 14
283.111 1012 24
283.1488 1268 30
284.1173 396 9
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286.0975 1128 26
287.1069 612 14
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289.1223 4340 103
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292.1407 4368 103
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293.1176 3616 86
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294.1247 1816 43
295.133 6892 163
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299.108 324 7
299.144 5080 120
300.1454 1436 34
301.1226 6024 143
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304.1094 1792 42
305.1139 424 10
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309.1484 8608 204
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310.1509 2068 49
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312.1487 684 16
313.1279 612 14
313.1386 1276 30
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315.1391 1264 30
316.1415 324 7
317.1356 872 20
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319.1333 13820 328
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320.1361 4200 99
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325.1433 1160 27
327.1575 2560 60
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330.1586 1080 25
331.1492 1372 32
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337.1434 22988 546
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338.1466 5800 137
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355.1543 10964 260
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365.1543 940 22
375.1598 2856 67
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377.1575 2204 52
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413.1961 6476 154
414.1991 1684 40
415.1922 4800 114
416.1954 1092 25
417.2027 320 7
433.2019 2324 55
434.2061 648 15
435.1918 656 15
435.2053 396 9
453.2096 1072 25
//
