ACCESSION: MSBNK-LCSB-LU046601
RECORD_TITLE: Fluocinolone acetonide; LC-ESI-QFT; MS2; CE: 15; 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 8815
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8813
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 4483787.5625
MS$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$SPLASH: splash10-114r-0379500000-2f4b46daf510c1e813ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.31
83.0489 C5H7O+ 1 83.0491 -2.36
95.0491 C6H7O+ 2 95.0491 -0.86
97.0283 C5H5O2+ 2 97.0284 -1.57
105.0695 C8H9+ 2 105.0699 -3.13
109.0647 C7H9O+ 2 109.0648 -1.19
113.0595 C6H9O2+ 2 113.0597 -1.74
115.0387 C5H7O3+ 2 115.039 -2.36
121.0648 C8H9O+ 2 121.0648 -0.12
123.0805 C8H11O+ 2 123.0804 0.38
125.0595 C7H9O2+ 2 125.0597 -1.87
127.0748 C7H11O2+ 2 127.0754 -4.19
133.0646 C9H9O+ 2 133.0648 -1.48
135.0804 C9H11O+ 2 135.0804 -0.52
137.0597 C8H9O2+ 2 137.0597 -0.4
139.0751 C8H11O2+ 2 139.0754 -1.57
145.0648 C10H9O+ 2 145.0648 0.11
147.0804 C10H11O+ 2 147.0804 -0.37
149.0596 C9H9O2+ 2 149.0597 -0.68
151.0751 C9H11O2+ 2 151.0754 -1.84
153.0547 C8H9O3+ 3 153.0546 0.67
155.0703 C8H11O3+ 3 155.0703 0.31
159.0803 C11H11O+ 2 159.0804 -0.69
161.0591 C10H9O2+ 2 161.0597 -3.53
161.0964 C11H13O+ 3 161.0961 1.63
163.0753 C10H11O2+ 3 163.0754 -0.64
165.0707 C10H10FO+ 3 165.071 -1.9
171.0803 C12H11O+ 3 171.0804 -0.89
173.096 C12H13O+ 3 173.0961 -0.76
177.0544 C10H9O3+ 3 177.0546 -1.36
179.07 C10H11O3+ 3 179.0703 -1.56
179.0868 C11H12FO+ 3 179.0867 0.51
181.0861 C10H13O3+ 3 181.0859 0.93
183.0809 C13H11O+ 3 183.0804 2.27
185.0596 C12H9O2+ 3 185.0597 -0.39
185.096 C13H13O+ 3 185.0961 -0.52
187.0756 C12H11O2+ 3 187.0754 1.2
189.0706 C12H10FO+ 3 189.071 -2.26
195.0812 C11H12FO2+ 3 195.0816 -1.85
197.0962 C14H13O+ 3 197.0961 0.76
201.0908 C13H13O2+ 3 201.091 -0.93
205.0659 C12H10FO2+ 3 205.0659 -0.33
209.0958 C15H13O+ 3 209.0961 -1.18
211.1119 C15H15O+ 3 211.1117 0.98
213.0915 C14H13O2+ 3 213.091 2.15
213.127 C15H17O+ 3 213.1274 -1.69
221.0963 C16H13O+ 3 221.0961 0.79
222.1043 C16H14O+ 3 222.1039 1.77
223.0766 C12H12FO3+ 3 223.0765 0.47
223.1117 C16H15O+ 3 223.1117 0.01
225.0913 C15H13O2+ 3 225.091 1.12
225.1277 C16H17O+ 3 225.1274 1.35
227.1069 C15H15O2+ 3 227.1067 1.1
235.1119 C17H15O+ 3 235.1117 0.7
237.0904 C16H13O2+ 3 237.091 -2.7
237.1274 C17H17O+ 3 237.1274 -0.09
239.1067 C16H15O2+ 3 239.1067 0.18
241.1016 C19H13+ 3 241.1012 1.73
241.1221 C16H17O2+ 3 241.1223 -0.91
245.0966 C18H13O+ 3 245.0961 2.08
247.1119 C18H15O+ 3 247.1117 0.74
249.0911 C17H13O2+ 3 249.091 0.51
249.1276 C18H17O+ 3 249.1274 0.85
251.1067 C17H15O2+ 3 251.1067 0.31
251.1432 C18H19O+ 3 251.143 0.58
253.1223 C17H17O2+ 3 253.1223 0.05
255.118 C17H16FO+ 3 255.118 0.14
255.1382 C17H19O2+ 3 255.138 0.81
257.1339 C17H18FO+ 3 257.1336 1.25
259.1112 C19H15O+ 3 259.1117 -2.17
261.1275 C19H17O+ 3 261.1274 0.46
263.1076 C15H16FO3+ 3 263.1078 -0.91
263.1428 C19H19O+ 3 263.143 -0.78
265.1226 C18H17O2+ 3 265.1223 1.26
267.1381 C18H19O2+ 3 267.138 0.6
271.1488 C18H20FO+ 3 271.1493 -1.7
273.1278 C20H17O+ 3 273.1274 1.45
275.1064 C19H15O2+ 3 275.1067 -0.94
275.1431 C20H19O+ 3 275.143 0.03
277.1222 C19H17O2+ 3 277.1223 -0.45
279.1198 C16H17F2O2+ 5 279.1191 2.59
279.1378 C19H19O2+ 3 279.138 -0.52
281.1181 C15H18FO4+ 3 281.1184 -1.04
281.134 C19H18FO+ 3 281.1336 1.25
281.1537 C19H21O2+ 3 281.1536 0.39
283.1488 C19H20FO+ 3 283.1493 -1.53
289.1221 C20H17O2+ 3 289.1223 -0.66
291.1379 C20H19O2+ 3 291.138 -0.1
293.1176 C19H17O3+ 4 293.1172 1.42
293.1338 C20H18FO+ 3 293.1336 0.66
295.1328 C19H19O3+ 4 295.1329 -0.31
297.1286 C19H18FO2+ 3 297.1285 0.33
297.1487 C19H21O3+ 4 297.1485 0.75
299.1445 C19H20FO2+ 4 299.1442 1.07
301.1224 C21H17O2+ 3 301.1223 0.36
301.1405 C19H19F2O+ 4 301.1398 2.3
307.1325 C20H19O3+ 4 307.1329 -1.33
309.1483 C20H21O3+ 4 309.1485 -0.6
311.1442 C20H20FO2+ 3 311.1442 0.11
317.1345 C19H19F2O2+ 3 317.1348 -0.85
319.1327 C21H19O3+ 4 319.1329 -0.55
319.1509 C19H21F2O2+ 4 319.1504 1.39
329.1545 C20H22FO3+ 3 329.1547 -0.66
331.15 C20H21F2O2+ 3 331.1504 -1.37
337.1434 C21H21O4+ 4 337.1434 -0.18
339.139 C21H20FO3+ 3 339.1391 -0.25
347.1655 C20H24FO4+ 4 347.1653 0.4
349.1608 C20H23F2O3+ 3 349.161 -0.46
355.1542 C21H23O5+ 3 355.154 0.48
357.1497 C21H22FO4+ 3 357.1497 0.15
359.1452 C21H21F2O3+ 3 359.1453 -0.35
377.1557 C21H23F2O4+ 2 377.1559 -0.48
381.1503 C20H23F2O5+ 2 381.1508 -1.46
413.1961 C24H29O6+ 1 413.1959 0.48
453.2085 C24H31F2O6+ 1 453.2083 0.5
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
59.0491 24779.2 66
83.0489 3746.4 10
95.0491 4051.9 10
97.0283 3191.2 8
105.0695 2724 7
109.0647 4156.9 11
113.0595 5205 14
115.0387 3511.5 9
121.0648 171285 461
123.0805 2709.7 7
125.0595 6259 16
127.0748 2201.7 5
133.0646 12815.1 34
135.0804 22140.4 59
137.0597 7432.2 20
139.0751 4617.8 12
145.0648 4656.3 12
147.0804 16526.2 44
149.0596 2489.4 6
151.0751 11601.6 31
153.0547 3109 8
155.0703 18819.4 50
159.0803 10272.6 27
161.0591 3751.3 10
161.0964 3629.2 9
163.0753 6072.3 16
165.0707 5621.8 15
171.0803 9505.8 25
173.096 3216.1 8
177.0544 2681.4 7
179.07 6704.2 18
179.0868 8765.8 23
181.0861 3672.1 9
183.0809 4665.1 12
185.0596 6917.1 18
185.096 5638.6 15
187.0756 6885.6 18
189.0706 3242.6 8
195.0812 3222.1 8
197.0962 11409.3 30
201.0908 3810.9 10
205.0659 4938.4 13
209.0958 6477.9 17
211.1119 10289.8 27
213.0915 3545.5 9
213.127 3592.8 9
221.0963 11511.9 31
222.1043 4078.1 10
223.0766 5586.1 15
223.1117 59806.3 161
225.0913 4224.4 11
225.1277 4622.5 12
227.1069 5072.6 13
235.1119 23523.8 63
237.0904 3541.8 9
237.1274 26701.8 71
239.1067 29485.8 79
241.1016 4808 12
241.1221 23133.8 62
245.0966 3354.1 9
247.1119 16507.4 44
249.0911 4399.4 11
249.1276 20819.2 56
251.1067 25646.3 69
251.1432 10058.8 27
253.1223 110885.9 298
255.118 2169.4 5
255.1382 6762.3 18
257.1339 5890.9 15
259.1112 14372.7 38
261.1275 45689.3 123
263.1076 17178 46
263.1428 19203.4 51
265.1226 14952.5 40
267.1381 8660.2 23
271.1488 3068.8 8
273.1278 32429.5 87
275.1064 8963.3 24
275.1431 3983 10
277.1222 58467.6 157
279.1198 3257.9 8
279.1378 59005.6 159
281.1181 4115.1 11
281.134 16297.7 43
281.1537 12602.2 33
283.1488 4070.2 10
289.1221 11407.3 30
291.1379 87407.1 235
293.1176 11053.4 29
293.1338 5244.2 14
295.1328 33586.4 90
297.1286 14338.6 38
297.1487 10515.5 28
299.1445 13784.9 37
301.1224 25301.9 68
301.1405 8161.8 21
307.1325 23651.9 63
309.1483 67588.8 182
311.1442 23581.8 63
317.1345 7763.7 20
319.1327 129686.7 349
319.1509 17427.2 46
329.1545 28869.6 77
331.15 18553.8 50
337.1434 331116.8 892
339.139 65012.7 175
347.1655 10195.5 27
349.1608 21358.9 57
355.1542 168922 455
357.1497 99286 267
359.1452 35419.8 95
377.1557 59622.4 160
381.1503 10739.8 28
413.1961 370665.9 999
453.2085 304914.4 821
//
