ACCESSION: MSBNK-LCSB-LU046603
RECORD_TITLE: Fluocinolone acetonide; 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 466
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8810
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8805
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 452.2010
CH$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$LINK: CHEMSPIDER
5980
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.806 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3473530.90625
MS$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$SPLASH: splash10-00di-1970000000-d1c9916364e112927994
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.31
55.0179 C3H3O+ 1 55.0178 1.22
55.0542 C4H7+ 1 55.0542 -1.36
57.0335 C3H5O+ 1 57.0335 0.42
59.0492 C3H7O+ 1 59.0491 0.34
67.0542 C5H7+ 1 67.0542 -0.25
69.0334 C4H5O+ 1 69.0335 -0.76
71.0492 C4H7O+ 1 71.0491 0.82
79.0542 C6H7+ 2 79.0542 0.18
81.0335 C5H5O+ 2 81.0335 0.41
81.0698 C6H9+ 2 81.0699 -0.64
83.0491 C5H7O+ 2 83.0491 0.03
87.044 C4H7O2+ 2 87.0441 -0.71
91.0543 C7H7+ 2 91.0542 0.6
93.07 C7H9+ 2 93.0699 1.12
95.0492 C6H7O+ 2 95.0491 0.59
95.0856 C7H11+ 2 95.0855 0.9
97.0284 C5H5O2+ 2 97.0284 0.39
97.0649 C6H9O+ 2 97.0648 1.01
99.0441 C5H7O2+ 2 99.0441 0.67
99.0604 C6H8F+ 2 99.0605 -0.9
101.0234 C4H5O3+ 2 101.0233 0.88
103.0542 C8H7+ 2 103.0542 0.07
105.0699 C8H9+ 2 105.0699 0.65
107.0492 C7H7O+ 2 107.0491 0.64
107.0856 C8H11+ 2 107.0855 0.71
109.045 C7H6F+ 2 109.0448 1.38
109.0648 C7H9O+ 2 109.0648 0.21
111.0441 C6H7O2+ 2 111.0441 0.08
111.0805 C7H11O+ 2 111.0804 0.76
115.0391 C5H7O3+ 2 115.039 0.89
115.0543 C9H7+ 2 115.0542 0.91
117.0699 C9H9+ 2 117.0699 0.45
119.0492 C8H7O+ 2 119.0491 0.9
119.0855 C9H11+ 2 119.0855 -0.01
121.0648 C8H9O+ 2 121.0648 0.38
123.0441 C7H7O2+ 2 123.0441 0.21
123.0605 C8H8F+ 2 123.0605 0.3
123.0804 C8H11O+ 2 123.0804 -0.55
125.0599 C7H9O2+ 2 125.0597 1.42
125.0762 C8H10F+ 2 125.0761 0.91
127.0553 C7H8FO+ 3 127.0554 -0.61
128.0618 C10H8+ 2 128.0621 -1.6
129.0697 C10H9+ 2 129.0699 -1.33
131.0856 C10H11+ 2 131.0855 0.83
133.0648 C9H9O+ 2 133.0648 0.35
133.1013 C10H13+ 2 133.1012 1.2
135.0442 C8H7O2+ 2 135.0441 1.02
135.0805 C9H11O+ 2 135.0804 0.39
137.0597 C8H9O2+ 2 137.0597 0.15
137.0762 C9H10F+ 2 137.0761 0.63
139.0556 C8H8FO+ 3 139.0554 1.49
139.0755 C8H11O2+ 2 139.0754 1.18
141.0548 C7H9O3+ 3 141.0546 1.47
141.0704 C11H9+ 3 141.0699 3.55
143.0855 C11H11+ 2 143.0855 0.02
145.0649 C10H9O+ 2 145.0648 0.43
147.0805 C10H11O+ 3 147.0804 0.56
149.0597 C9H9O2+ 2 149.0597 0.04
149.0761 C10H10F+ 2 149.0761 0.06
151.0391 C8H7O3+ 3 151.039 0.94
151.0755 C9H11O2+ 3 151.0754 0.78
153.0544 C8H9O3+ 2 153.0546 -1.22
153.0709 C9H10FO+ 3 153.071 -0.7
155.0856 C12H11+ 3 155.0855 0.62
157.0653 C11H9O+ 3 157.0648 3.34
158.0726 C11H10O+ 3 158.0726 -0.33
159.0805 C11H11O+ 3 159.0804 0.55
161.0596 C10H9O2+ 3 161.0597 -0.69
161.0763 C11H10F+ 2 161.0761 1.24
161.0963 C11H13O+ 3 161.0961 1.16
163.0557 C10H8FO+ 3 163.0554 1.87
163.0753 C10H11O2+ 3 163.0754 -0.17
165.0709 C10H10FO+ 3 165.071 -0.52
167.0859 C13H11+ 3 167.0855 2.53
169.065 C12H9O+ 3 169.0648 1.14
169.1016 C13H13+ 3 169.1012 2.27
170.0728 C12H10O+ 3 170.0726 1.15
171.0804 C12H11O+ 3 171.0804 0
172.0881 C12H12O+ 3 172.0883 -0.78
173.0598 C11H9O2+ 3 173.0597 0.44
173.0761 C12H10F+ 2 173.0761 0.2
173.0961 C12H13O+ 3 173.0961 0.12
175.0752 C11H11O2+ 3 175.0754 -0.67
177.0713 C11H10FO+ 3 177.071 1.6
179.0865 C11H12FO+ 3 179.0867 -0.77
180.0934 C14H12+ 3 180.0934 0.51
181.0662 C10H10FO2+ 3 181.0659 1.34
181.1013 C14H13+ 3 181.1012 0.95
182.073 C13H10O+ 3 182.0726 2.09
183.0806 C13H11O+ 3 183.0804 0.93
184.0885 C13H12O+ 3 184.0883 1.36
185.0598 C12H9O2+ 3 185.0597 0.51
185.0766 C13H10F+ 2 185.0761 2.76
185.0963 C13H13O+ 3 185.0961 0.96
187.0758 C12H11O2+ 3 187.0754 2.18
189.0714 C12H10FO+ 3 189.071 1.78
189.0916 C12H13O2+ 3 189.091 3
190.0781 C15H10+ 3 190.0777 2.03
191.0865 C12H12FO+ 3 191.0867 -1.07
192.0937 C15H12+ 3 192.0934 1.57
193.1014 C15H13+ 3 193.1012 1.03
194.0725 C14H10O+ 3 194.0726 -0.48
194.1092 C15H14+ 3 194.109 0.9
195.0808 C14H11O+ 3 195.0804 1.9
195.1172 C15H15+ 3 195.1168 1.85
196.0887 C14H12O+ 3 196.0883 2.07
197.0963 C14H13O+ 3 197.0961 1.15
198.1045 C14H14O+ 3 198.1039 2.79
199.0757 C13H11O2+ 3 199.0754 1.54
199.112 C14H15O+ 3 199.1117 1.11
201.0909 C13H13O2+ 3 201.091 -0.4
202.0772 C16H10+ 3 202.0777 -2.51
203.0698 C12H11O3+ 3 203.0703 -2.4
203.0867 C13H12FO+ 3 203.0867 0.25
204.0933 C16H12+ 3 204.0934 -0.11
205.066 C12H10FO2+ 3 205.0659 0.19
205.1015 C16H13+ 3 205.1012 1.63
206.0732 C15H10O+ 3 206.0726 2.72
206.1087 C16H14+ 3 206.109 -1.39
207.0805 C15H11O+ 3 207.0804 0.45
207.1173 C16H15+ 3 207.1168 2.33
208.0883 C15H12O+ 3 208.0883 0.18
209.0781 C12H11F2O+ 3 209.0772 3.93
209.0962 C15H13O+ 3 209.0961 0.65
210.1043 C15H14O+ 3 210.1039 1.69
211.075 C14H11O2+ 3 211.0754 -1.79
211.1118 C15H15O+ 3 211.1117 0.19
212.1192 C15H16O+ 3 212.1196 -1.51
213.0912 C14H13O2+ 3 213.091 1
213.1274 C15H17O+ 3 213.1274 0.17
215.0856 C17H11+ 3 215.0855 0.25
216.0935 C17H12+ 3 216.0934 0.55
217.102 C14H14FO+ 3 217.1023 -1.45
218.1093 C17H14+ 3 218.109 1.16
219.0807 C16H11O+ 3 219.0804 1.09
219.117 C17H15+ 3 219.1168 0.7
220.0881 C16H12O+ 3 220.0883 -0.56
221.0961 C16H13O+ 3 221.0961 0.16
221.1327 C17H17+ 3 221.1325 1.02
222.104 C16H14O+ 3 222.1039 0.33
223.1119 C16H15O+ 3 223.1117 0.56
224.0834 C15H12O2+ 3 224.0832 0.89
225.091 C15H13O2+ 3 225.091 0.17
225.1272 C16H17O+ 3 225.1274 -0.75
227.1069 C15H15O2+ 3 227.1067 1.23
229.102 C15H14FO+ 3 229.1023 -1.47
230.1093 C18H14+ 3 230.109 1.28
231.0809 C17H11O+ 3 231.0804 1.79
231.1174 C15H16FO+ 3 231.118 -2.39
232.0884 C17H12O+ 3 232.0883 0.76
233.0965 C17H13O+ 3 233.0961 1.83
233.1327 C18H17+ 3 233.1325 0.75
234.1042 C17H14O+ 3 234.1039 1.13
235.0758 C16H11O2+ 3 235.0754 1.71
235.112 C17H15O+ 3 235.1117 0.89
236.0825 C16H12O2+ 3 236.0832 -2.74
236.1197 C17H16O+ 3 236.1196 0.72
237.0915 C16H13O2+ 3 237.091 2.06
237.1275 C17H17O+ 3 237.1274 0.36
238.0987 C16H14O2+ 3 238.0988 -0.36
239.0864 C16H12FO+ 3 239.0867 -1.3
239.1069 C16H15O2+ 3 239.1067 0.82
239.1427 C17H19O+ 3 239.143 -1.45
240.094 C16H13FO+ 3 240.0945 -2.1
240.1143 C16H16O2+ 3 240.1145 -0.62
241.1016 C19H13+ 3 241.1012 1.85
241.1222 C16H17O2+ 3 241.1223 -0.28
242.1097 C16H15FO+ 3 242.1101 -2.03
243.0819 C15H12FO2+ 3 243.0816 1.11
243.117 C19H15+ 3 243.1168 0.88
245.0963 C18H13O+ 3 245.0961 0.83
245.1324 C19H17+ 3 245.1325 -0.2
246.1036 C18H14O+ 3 246.1039 -1.26
247.1116 C18H15O+ 3 247.1117 -0.49
248.084 C14H13FO3+ 3 248.0843 -1.23
248.1196 C18H16O+ 3 248.1196 0.03
249.0915 C17H13O2+ 3 249.091 1.8
249.1276 C18H17O+ 3 249.1274 0.66
250.099 C17H14O2+ 3 250.0988 0.71
250.1353 C18H18O+ 3 250.1352 0.44
251.1066 C17H15O2+ 3 251.1067 -0.24
251.1431 C18H19O+ 3 251.143 0.09
253.1224 C17H17O2+ 3 253.1223 0.35
255.1176 C17H16FO+ 3 255.118 -1.35
255.1382 C17H19O2+ 3 255.138 0.87
257.0957 C19H13O+ 3 257.0961 -1.51
257.1333 C17H18FO+ 3 257.1336 -1.36
258.1042 C19H14O+ 3 258.1039 0.94
259.1119 C19H15O+ 3 259.1117 0.54
260.1192 C19H16O+ 3 260.1196 -1.26
261.0915 C18H13O2+ 3 261.091 2.02
261.1273 C19H17O+ 3 261.1274 -0.24
262.099 C18H14O2+ 3 262.0988 0.46
263.1073 C15H16FO3+ 3 263.1078 -1.72
263.1266 C16H17F2O+ 5 263.1242 9.14
263.1427 C19H19O+ 3 263.143 -1.35
265.1226 C18H17O2+ 3 265.1223 1.26
267.138 C18H19O2+ 3 267.138 0.15
271.1129 C17H16FO2+ 3 271.1129 -0.09
273.1272 C20H17O+ 3 273.1274 -0.56
274.0991 C19H14O2+ 3 274.0988 0.88
275.1068 C19H15O2+ 3 275.1067 0.4
276.1143 C19H16O2+ 3 276.1145 -0.64
277.1051 C16H15F2O2+ 5 277.1035 5.99
277.1223 C19H17O2+ 3 277.1223 0.1
279.1203 C16H17F2O2+ 5 279.1191 4.23
279.1377 C19H19O2+ 3 279.138 -0.74
281.134 C19H18FO+ 3 281.1336 1.46
281.1518 C19H21O2+ 3 281.1536 -6.34
283.1126 C18H16FO2+ 3 283.1129 -0.85
286.0989 C20H14O2+ 3 286.0988 0.08
289.1225 C20H17O2+ 3 289.1223 0.71
291.1377 C20H19O2+ 3 291.138 -1.04
293.1172 C19H17O3+ 4 293.1172 -0.14
295.1326 C19H19O3+ 4 295.1329 -1.04
301.1226 C21H17O2+ 3 301.1223 0.86
304.1096 C20H16O3+ 4 304.1094 0.57
329.155 C20H22FO3+ 3 329.1547 0.83
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
53.0388 2741.8 5
55.0179 18867.5 35
55.0542 4464.8 8
57.0335 3143.4 5
59.0492 65153 121
67.0542 8142.8 15
69.0334 17771.8 33
71.0492 4574.8 8
79.0542 10617.1 19
81.0335 5693 10
81.0698 15315.2 28
83.0491 6188.8 11
87.044 5394.4 10
91.0543 22988.9 42
93.07 33905.1 63
95.0492 20719.1 38
95.0856 12936.3 24
97.0284 11154.2 20
97.0649 6357 11
99.0441 3807.5 7
99.0604 9797.4 18
101.0234 7009.4 13
103.0542 4940.3 9
105.0699 46234.2 86
107.0492 11102.3 20
107.0856 15087 28
109.045 4356.7 8
109.0648 22095.9 41
111.0441 9383.3 17
111.0805 5287.2 9
115.0391 8359 15
115.0543 6573.1 12
117.0699 19603 36
119.0492 6346.2 11
119.0855 12775.8 23
121.0648 534987.9 999
123.0441 9462 17
123.0605 6567.9 12
123.0804 6758.6 12
125.0599 7264 13
125.0762 2664.1 4
127.0553 6024.2 11
128.0618 2784.1 5
129.0697 12242.2 22
131.0856 15206.4 28
133.0648 41830.9 78
133.1013 2193.9 4
135.0442 8391.1 15
135.0805 62289.8 116
137.0597 15184.6 28
137.0762 29438.7 54
139.0556 19539.3 36
139.0755 5448.2 10
141.0548 4754.4 8
141.0704 9160.9 17
143.0855 16075.9 30
145.0649 54491.9 101
147.0805 58735.9 109
149.0597 7196.4 13
149.0761 14135.7 26
151.0391 4364.1 8
151.0755 4890.8 9
153.0544 2565.1 4
153.0709 7777.9 14
155.0856 7326.3 13
157.0653 10887.2 20
158.0726 13121.5 24
159.0805 75866.4 141
161.0596 17629 32
161.0763 6011.9 11
161.0963 8533.5 15
163.0557 5941.5 11
163.0753 6938.3 12
165.0709 18292 34
167.0859 8774.7 16
169.065 21071 39
169.1016 4315.9 8
170.0728 2732.3 5
171.0804 65857 122
172.0881 2898 5
173.0598 4374.6 8
173.0761 3509.2 6
173.0961 14741.4 27
175.0752 12330.9 23
177.0713 16703.3 31
179.0865 10234.5 19
180.0934 4068.8 7
181.0662 20234.5 37
181.1013 6491.7 12
182.073 7446.6 13
183.0806 17249.5 32
184.0885 3840.4 7
185.0598 18214.8 34
185.0766 3120.7 5
185.0963 17276.5 32
187.0758 21780.1 40
189.0714 12045.7 22
189.0916 2507 4
190.0781 4881.3 9
191.0865 15911.7 29
192.0937 2920.4 5
193.1014 14737.5 27
194.0725 5871.1 10
194.1092 2664.1 4
195.0808 22377 41
195.1172 16981.4 31
196.0887 11106 20
197.0963 27009.5 50
198.1045 3759.1 7
199.0757 2501.4 4
199.112 8118.5 15
201.0909 2776.8 5
202.0772 2813.1 5
203.0698 3262.1 6
203.0867 7860.6 14
204.0933 4999.8 9
205.066 24992.1 46
205.1015 16049.9 29
206.0732 3473.8 6
206.1087 2956.8 5
207.0805 4818.9 8
207.1173 9417.5 17
208.0883 25312.5 47
209.0781 2544.2 4
209.0962 33975.2 63
210.1043 10667.9 19
211.075 6353.5 11
211.1118 47512.2 88
212.1192 16901.9 31
213.0912 3947.2 7
213.1274 18205.4 33
215.0856 6103.6 11
216.0935 8173.7 15
217.102 8105.4 15
218.1093 7963.8 14
219.0807 6648.3 12
219.117 8847.7 16
220.0881 4841.1 9
221.0961 27929.1 52
221.1327 4423.9 8
222.104 28479.1 53
223.1119 69238 129
224.0834 5297.5 9
225.091 7780.5 14
225.1272 12882.5 24
227.1069 5037.6 9
229.102 10035.7 18
230.1093 9418.7 17
231.0809 7844.2 14
231.1174 16813.4 31
232.0884 10520.5 19
233.0965 17495.1 32
233.1327 18141.7 33
234.1042 21544.9 40
235.0758 4478.8 8
235.112 54173.1 101
236.0825 2835.2 5
236.1197 9333.6 17
237.0915 9238.8 17
237.1275 32963.3 61
238.0987 5364.2 10
239.0864 6160.1 11
239.1069 20429.1 38
239.1427 4445.3 8
240.094 4823.9 9
240.1143 4194.8 7
241.1016 5507.7 10
241.1222 16321 30
242.1097 2862.9 5
243.0819 2971.7 5
243.117 16671.5 31
245.0963 10925.9 20
245.1324 12732.6 23
246.1036 30987.9 57
247.1116 27723.8 51
248.084 2389.6 4
248.1196 20424.1 38
249.0915 6400.8 11
249.1276 38603.5 72
250.099 6193.5 11
250.1353 6101 11
251.1066 29051.5 54
251.1431 25781.5 48
253.1224 29608 55
255.1176 10373.2 19
255.1382 3704.1 6
257.0957 2600.6 4
257.1333 2686.9 5
258.1042 25583.1 47
259.1119 24308.5 45
260.1192 10908.2 20
261.0915 7441 13
261.1273 52632.4 98
262.099 11479.6 21
263.1073 9691.8 18
263.1266 3137.9 5
263.1427 17840.9 33
265.1226 7941.1 14
267.138 4219.2 7
271.1129 4238.4 7
273.1272 34251.2 63
274.0991 7499.3 14
275.1068 9130.7 17
276.1143 14152.7 26
277.1051 4491.3 8
277.1223 23117.2 43
279.1203 3839.5 7
279.1377 22095.3 41
281.134 6134.9 11
281.1518 2591.6 4
283.1126 3964.5 7
286.0989 7477.1 13
289.1225 8534.1 15
291.1377 19576 36
293.1172 4214.2 7
295.1326 3229.3 6
301.1226 9592.1 17
304.1096 3081.4 5
329.155 3176 5
//
