ACCESSION: MSBNK-LCSB-LU046602
RECORD_TITLE: Fluocinolone acetonide; LC-ESI-QFT; MS2; CE: 30; 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 8806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8804
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 4345671.5625
MS$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$SPLASH: splash10-00di-0691000000-75ee33ace55c35c08670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.25
59.0492 C3H7O+ 1 59.0491 0.47
67.0541 C5H7+ 1 67.0542 -1.84
69.0335 C4H5O+ 1 69.0335 -0.21
79.0541 C6H7+ 1 79.0542 -1.94
81.0334 C5H5O+ 1 81.0335 -1.67
81.0698 C6H9+ 2 81.0699 -0.36
83.049 C5H7O+ 1 83.0491 -2.26
87.0441 C4H7O2+ 2 87.0441 0.6
91.0543 C7H7+ 2 91.0542 1.02
93.07 C7H9+ 2 93.0699 0.96
95.0493 C6H7O+ 2 95.0491 1.47
95.0856 C7H11+ 2 95.0855 0.82
97.0285 C5H5O2+ 2 97.0284 1.26
97.0647 C6H9O+ 2 97.0648 -0.56
99.0443 C5H7O2+ 2 99.0441 2.21
99.0602 C6H8F+ 2 99.0605 -3.06
101.0233 C4H5O3+ 2 101.0233 -0.25
105.07 C8H9+ 2 105.0699 0.94
107.0492 C7H7O+ 2 107.0491 0.5
107.0856 C8H11+ 2 107.0855 0.78
109.065 C7H9O+ 2 109.0648 1.61
111.0442 C6H7O2+ 2 111.0441 1.59
111.0805 C7H11O+ 2 111.0804 0.49
113.0596 C6H9O2+ 2 113.0597 -0.86
115.0389 C5H7O3+ 2 115.039 -0.7
117.0699 C9H9+ 2 117.0699 -0.07
119.0489 C8H7O+ 2 119.0491 -1.66
119.0855 C9H11+ 2 119.0855 -0.26
121.0648 C8H9O+ 2 121.0648 0.32
123.0805 C8H11O+ 2 123.0804 0.88
125.0598 C7H9O2+ 2 125.0597 0.57
127.0755 C7H11O2+ 2 127.0754 0.79
131.0851 C10H11+ 2 131.0855 -3.25
133.0649 C9H9O+ 2 133.0648 0.58
135.0805 C9H11O+ 2 135.0804 0.16
137.0598 C8H9O2+ 2 137.0597 0.71
137.0759 C9H10F+ 2 137.0761 -1.6
139.0553 C8H8FO+ 3 139.0554 -0.27
139.0754 C8H11O2+ 2 139.0754 0.52
141.0545 C7H9O3+ 2 141.0546 -0.91
143.0855 C11H11+ 2 143.0855 -0.41
145.0649 C10H9O+ 2 145.0648 0.43
147.0804 C10H11O+ 2 147.0804 -0.16
149.0599 C9H9O2+ 3 149.0597 1.27
149.0761 C10H10F+ 2 149.0761 0.06
151.0389 C8H7O3+ 2 151.039 -0.17
151.0558 C9H8FO+ 3 151.0554 2.69
151.0754 C9H11O2+ 2 151.0754 -0.02
153.0547 C8H9O3+ 3 153.0546 0.57
153.071 C9H10FO+ 3 153.071 -0.3
155.0702 C8H11O3+ 2 155.0703 -0.28
158.0724 C11H10O+ 2 158.0726 -1.1
159.0805 C11H11O+ 3 159.0804 0.36
161.0599 C10H9O2+ 3 161.0597 1.02
161.0759 C11H10F+ 2 161.0761 -1.32
161.0961 C11H13O+ 3 161.0961 0.02
163.0754 C10H11O2+ 3 163.0754 0.39
165.0713 C10H10FO+ 3 165.071 1.98
169.0649 C12H9O+ 3 169.0648 0.69
171.0805 C12H11O+ 3 171.0804 0.09
173.0599 C11H9O2+ 3 173.0597 0.97
173.096 C12H13O+ 3 173.0961 -0.76
175.0753 C11H11O2+ 3 175.0754 -0.49
177.0549 C10H9O3+ 3 177.0546 1.49
177.0711 C11H10FO+ 3 177.071 0.31
179.0701 C10H11O3+ 3 179.0703 -0.97
179.0867 C11H12FO+ 3 179.0867 -0.01
181.0662 C10H10FO2+ 3 181.0659 1.59
181.0856 C10H13O3+ 3 181.0859 -1.85
185.0596 C12H9O2+ 3 185.0597 -0.39
185.0963 C13H13O+ 3 185.0961 0.88
187.0755 C12H11O2+ 3 187.0754 0.95
189.0712 C12H10FO+ 3 189.071 1.05
189.0912 C12H13O2+ 3 189.091 1.07
191.0866 C12H12FO+ 3 191.0867 -0.27
195.081 C11H12FO2+ 3 195.0816 -2.87
195.1168 C15H15+ 3 195.1168 -0.1
197.0961 C14H13O+ 3 197.0961 -0.17
199.0756 C13H11O2+ 3 199.0754 1.38
199.1121 C14H15O+ 3 199.1117 1.57
201.0909 C13H13O2+ 3 201.091 -0.4
203.0708 C12H11O3+ 3 203.0703 2.4
203.0871 C13H12FO+ 3 203.0867 2.2
205.0661 C12H10FO2+ 3 205.0659 0.93
205.1015 C16H13+ 3 205.1012 1.7
208.0885 C15H12O+ 3 208.0883 0.99
209.0963 C15H13O+ 3 209.0961 0.94
211.0756 C14H11O2+ 3 211.0754 1.31
211.1118 C15H15O+ 3 211.1117 0.41
212.12 C15H16O+ 3 212.1196 2.23
213.0911 C14H13O2+ 3 213.091 0.21
213.1273 C15H17O+ 3 213.1274 -0.47
217.1021 C14H14FO+ 3 217.1023 -1.17
219.0807 C16H11O+ 3 219.0804 1.23
219.1173 C17H15+ 3 219.1168 2.16
221.0963 C16H13O+ 3 221.0961 0.92
221.1323 C17H17+ 3 221.1325 -0.84
223.0769 C12H12FO3+ 3 223.0765 1.77
223.1119 C16H15O+ 3 223.1117 0.49
225.0914 C15H13O2+ 3 225.091 1.8
225.1273 C16H17O+ 3 225.1274 -0.21
229.1023 C15H14FO+ 3 229.1023 0
231.1176 C15H16FO+ 3 231.118 -1.6
233.0966 C17H13O+ 3 233.0961 2.03
233.1325 C18H17+ 3 233.1325 0.22
234.1039 C17H14O+ 3 234.1039 -0.04
235.1118 C17H15O+ 3 235.1117 0.31
236.1194 C17H16O+ 3 236.1196 -0.9
237.1275 C17H17O+ 3 237.1274 0.48
238.0995 C13H15FO3+ 3 238.1 -2.14
239.1069 C16H15O2+ 3 239.1067 0.95
239.1433 C17H19O+ 3 239.143 1.1
240.1147 C16H16O2+ 3 240.1145 0.84
241.1019 C16H14FO+ 3 241.1023 -1.81
241.1223 C16H17O2+ 3 241.1223 0.1
243.1179 C16H16FO+ 3 243.118 -0.43
245.0964 C18H13O+ 3 245.0961 1.33
245.1327 C19H17+ 3 245.1325 0.92
246.1042 C18H14O+ 3 246.1039 1.16
247.112 C18H15O+ 3 247.1117 0.93
248.1199 C18H16O+ 3 248.1196 1.26
249.0913 C17H13O2+ 3 249.091 1.31
249.1276 C18H17O+ 3 249.1274 0.97
250.1354 C18H18O+ 3 250.1352 0.74
251.1069 C17H15O2+ 3 251.1067 1.04
251.1432 C18H19O+ 3 251.143 0.64
253.1224 C17H17O2+ 3 253.1223 0.53
255.1172 C20H15+ 3 255.1168 1.51
255.1379 C17H19O2+ 3 255.138 -0.09
257.1335 C17H18FO+ 3 257.1336 -0.65
258.1039 C19H14O+ 3 258.1039 0.11
259.1119 C19H15O+ 3 259.1117 0.66
260.12 C19H16O+ 3 260.1196 1.79
261.1274 C19H17O+ 3 261.1274 0
262.0991 C18H14O2+ 3 262.0988 1.04
263.108 C15H16FO3+ 3 263.1078 0.83
263.1245 C16H17F2O+ 3 263.1242 1.25
263.143 C19H19O+ 3 263.143 -0.08
264.1157 C15H17FO3+ 3 264.1156 0.33
265.1223 C18H17O2+ 3 265.1223 0.11
267.1383 C18H19O2+ 3 267.138 1.17
271.1128 C17H16FO2+ 3 271.1129 -0.43
271.1497 C18H20FO+ 3 271.1493 1.67
273.1276 C20H17O+ 3 273.1274 0.66
275.1068 C19H15O2+ 3 275.1067 0.4
275.1434 C20H19O+ 3 275.143 1.25
276.1146 C19H16O2+ 3 276.1145 0.36
277.1051 C16H15F2O2+ 5 277.1035 5.99
277.1224 C19H17O2+ 3 277.1223 0.43
279.1192 C16H17F2O2+ 4 279.1191 0.4
279.1379 C19H19O2+ 3 279.138 -0.08
281.1181 C15H18FO4+ 3 281.1184 -1.04
281.1341 C19H18FO+ 3 281.1336 1.57
281.1539 C19H21O2+ 3 281.1536 0.93
283.1125 C18H16FO2+ 3 283.1129 -1.28
283.1495 C19H20FO+ 3 283.1493 0.73
289.1225 C20H17O2+ 3 289.1223 0.5
291.138 C20H19O2+ 3 291.138 0.22
293.1176 C19H17O3+ 4 293.1172 1.21
293.134 C20H18FO+ 4 293.1336 1.39
295.133 C19H19O3+ 4 295.1329 0.41
297.1291 C19H18FO2+ 4 297.1285 1.87
297.149 C19H21O3+ 4 297.1485 1.47
299.1444 C19H20FO2+ 4 299.1442 0.87
301.1225 C21H17O2+ 3 301.1223 0.66
301.1404 C19H19F2O+ 4 301.1398 1.79
304.1098 C20H16O3+ 4 304.1094 1.38
307.1332 C20H19O3+ 4 307.1329 1.16
309.1484 C20H21O3+ 4 309.1485 -0.5
311.1447 C20H20FO2+ 4 311.1442 1.68
317.1349 C19H19F2O2+ 4 317.1348 0.4
319.1328 C21H19O3+ 4 319.1329 -0.07
319.1512 C19H21F2O2+ 4 319.1504 2.34
329.1543 C20H22FO3+ 3 329.1547 -1.31
331.1506 C20H21F2O2+ 4 331.1504 0.56
337.1433 C21H21O4+ 4 337.1434 -0.27
339.1389 C21H20FO3+ 3 339.1391 -0.61
347.1652 C20H24FO4+ 4 347.1653 -0.21
349.1611 C20H23F2O3+ 3 349.161 0.33
355.1541 C21H23O5+ 3 355.154 0.31
357.1498 C21H22FO4+ 3 357.1497 0.32
359.1452 C21H21F2O3+ 3 359.1453 -0.26
377.157 C21H23F2O4+ 2 377.1559 2.84
381.1528 C20H23F2O5+ 2 381.1508 5.19
413.1959 C24H29O6+ 1 413.1959 0.11
453.2106 C24H31F2O6+ 1 453.2083 4.95
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
55.0179 10602.4 21
59.0492 74309.5 150
67.0541 2563.7 5
69.0335 11566.7 23
79.0541 2550.5 5
81.0334 3645.4 7
81.0698 7930.3 16
83.049 4726.2 9
87.0441 5595.2 11
91.0543 4606.9 9
93.07 22544.6 45
95.0493 11810.9 23
95.0856 10180 20
97.0285 16475.3 33
97.0647 4147.1 8
99.0443 5438.6 11
99.0602 2791.5 5
101.0233 4205.3 8
105.07 16285.4 33
107.0492 4722 9
107.0856 7167.8 14
109.065 17978.7 36
111.0442 9805.2 19
111.0805 4387.5 8
113.0596 4711 9
115.0389 10724.8 21
117.0699 3716.8 7
119.0489 2434.7 4
119.0855 4591 9
121.0648 492841.5 999
123.0805 7146.6 14
125.0598 13087.1 26
127.0755 3191.2 6
131.0851 4562 9
133.0649 42091.4 85
135.0805 73145.2 148
137.0598 23105.6 46
137.0759 13826.8 28
139.0553 9279.1 18
139.0754 8832.8 17
141.0545 5509.1 11
143.0855 2849 5
145.0649 29491.4 59
147.0804 43954.1 89
149.0599 7791.9 15
149.0761 3864 7
151.0389 6024.4 12
151.0558 3681.2 7
151.0754 19714.3 39
153.0547 7015.4 14
153.071 5586.2 11
155.0702 13135.3 26
158.0724 3862.3 7
159.0805 51573.2 104
161.0599 19302.4 39
161.0759 4306.3 8
161.0961 10330.1 20
163.0754 13093.3 26
165.0713 20939.9 42
169.0649 13266.8 26
171.0805 54615.3 110
173.0599 6059.6 12
173.096 13413.4 27
175.0753 12320.3 24
177.0549 2685.8 5
177.0711 8710.1 17
179.0701 8284.6 16
179.0867 15007.4 30
181.0662 17907.7 36
181.0856 2178.2 4
185.0596 18567.5 37
185.0963 24096.7 48
187.0755 27924.9 56
189.0712 13851.2 28
189.0912 3648.5 7
191.0866 14469.7 29
195.081 15447.3 31
195.1168 8152.2 16
197.0961 33204.6 67
199.0756 6289.2 12
199.1121 10459.2 21
201.0909 5030.3 10
203.0708 3330.4 6
203.0871 4568.6 9
205.0661 36861.4 74
205.1015 3504.7 7
208.0885 6409.4 12
209.0963 29695.1 60
211.0756 8730 17
211.1118 61008.2 123
212.12 19316.4 39
213.0911 7308.9 14
213.1273 18526.9 37
217.1021 2971.9 6
219.0807 2585.5 5
219.1173 5445.4 11
221.0963 28426.7 57
221.1323 4021.9 8
223.0769 15448.4 31
223.1119 92809.9 188
225.0914 9933.8 20
225.1273 20827.2 42
229.1023 3147 6
231.1176 12736.8 25
233.0966 8804.3 17
233.1325 7736.8 15
234.1039 6131 12
235.1118 49656.7 100
236.1194 3854.2 7
237.1275 61568.9 124
238.0995 2932.6 5
239.1069 44882.6 90
239.1433 7010.1 14
240.1147 9091.8 18
241.1019 8995.8 18
241.1223 63489.2 128
243.1179 12403.6 25
245.0964 4279.8 8
245.1327 10832.7 21
246.1042 9579.1 19
247.112 31034.3 62
248.1199 8540 17
249.0913 9444.7 19
249.1276 64112.9 129
250.1354 5784.6 11
251.1069 53015.6 107
251.1432 47182.5 95
253.1224 108129.8 219
255.1172 12130 24
255.1379 9645.6 19
257.1335 6413.3 12
258.1039 10906.7 22
259.1119 36680 74
260.12 10256.4 20
261.1274 102200.5 207
262.0991 9690.6 19
263.108 20366.2 41
263.1245 3956.9 8
263.143 61190.9 124
264.1157 3381.7 6
265.1223 19072.7 38
267.1383 18328.6 37
271.1128 9900.1 20
271.1497 3779.7 7
273.1276 77156.2 156
275.1068 13618.1 27
275.1434 3544.1 7
276.1146 16738.9 33
277.1051 4172.9 8
277.1224 80831.2 163
279.1192 7514.5 15
279.1379 109932.4 222
281.1181 4143.9 8
281.1341 30010.8 60
281.1539 10529.2 21
283.1125 7226.4 14
283.1495 4529.9 9
289.1225 29612.4 60
291.138 106284.6 215
293.1176 13056.9 26
293.134 7426.9 15
295.133 32819.6 66
297.1291 13148.7 26
297.149 10242 20
299.1444 22851.3 46
301.1225 37975.2 76
301.1404 7430.1 15
304.1098 12033.1 24
307.1332 27007.8 54
309.1484 33638 68
311.1447 15233.7 30
317.1349 5738.8 11
319.1328 65862.7 133
319.1512 6747.6 13
329.1543 13603.4 27
331.1506 6415.5 13
337.1433 60828.5 123
339.1389 17099.3 34
347.1652 12305.5 24
349.1611 5261.3 10
355.1541 31588.5 64
357.1498 13606.8 27
359.1452 6275.4 12
377.157 5023.2 10
381.1528 3002.1 6
413.1959 3645.6 7
453.2106 4316.2 8
//
