ACCESSION: MSBNK-LCSB-LU116803
RECORD_TITLE: Fluorometholone; 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 1168
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8939
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluorometholone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO4
CH$EXACT_MASS: 376.2050
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS
426-13-1
CH$LINK: CHEBI
31625
CH$LINK: KEGG
D01367
CH$LINK: PUBCHEM
CID:9878
CH$LINK: INCHIKEY
FAOZLTXFLGPHNG-KNAQIMQKSA-N
CH$LINK: CHEMSPIDER
9494
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.967 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8132173.25
MS$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$SPLASH: splash10-000i-1960000000-dc19022a06b385f3072b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.67
59.0491 C3H7O+ 1 59.0491 -0.46
67.0542 C5H7+ 1 67.0542 0
69.0333 C4H5O+ 1 69.0335 -2.31
69.0698 C5H9+ 1 69.0699 -0.88
79.0542 C6H7+ 1 79.0542 -0.76
81.0699 C6H9+ 2 81.0699 -0.16
83.0489 C5H7O+ 1 83.0491 -2.33
85.0649 C5H9O+ 2 85.0648 1.39
87.044 C4H7O2+ 2 87.0441 -0.76
91.0541 C7H7+ 2 91.0542 -1.12
93.0699 C7H9+ 2 93.0699 0.58
95.049 C6H7O+ 2 95.0491 -0.98
95.0855 C7H11+ 2 95.0855 0.21
97.0649 C6H9O+ 2 97.0648 0.91
99.0441 C5H7O2+ 2 99.0441 -0.04
99.0806 C6H11O+ 2 99.0804 1.72
101.0598 C5H9O2+ 2 101.0597 0.48
105.0699 C8H9+ 2 105.0699 0.05
107.0491 C7H7O+ 2 107.0491 0
107.0855 C8H11+ 2 107.0855 0.2
109.0649 C7H9O+ 2 109.0648 0.77
109.1013 C8H13+ 2 109.1012 1.32
111.0806 C7H11O+ 2 111.0804 1.25
115.054 C9H7+ 2 115.0542 -1.92
117.0699 C9H9+ 2 117.0699 0.4
119.0855 C9H11+ 2 119.0855 0.14
121.0648 C8H9O+ 2 121.0648 0.02
121.1012 C9H13+ 2 121.1012 0.2
123.0804 C8H11O+ 2 123.0804 -0.11
125.0598 C7H9O2+ 2 125.0597 0.5
129.07 C10H9+ 2 129.0699 0.95
131.0857 C10H11+ 2 131.0855 1.33
133.1012 C10H13+ 2 133.1012 0.55
135.0804 C9H11O+ 2 135.0804 -0.03
137.0962 C9H13O+ 2 137.0961 1.12
139.0756 C8H11O2+ 2 139.0754 1.42
142.078 C11H10+ 2 142.0777 2.16
143.0855 C11H11+ 2 143.0855 0.03
145.0649 C10H9O+ 2 145.0648 0.75
145.1012 C11H13+ 2 145.1012 -0.05
146.0726 C10H10O+ 2 146.0726 0.13
147.0806 C10H11O+ 2 147.0804 0.77
147.117 C11H15+ 2 147.1168 1.44
149.0761 C10H10F+ 1 149.0761 0.06
149.0961 C10H13O+ 2 149.0961 0.39
155.0858 C12H11+ 2 155.0855 1.97
157.1013 C12H13+ 2 157.1012 1.1
158.0728 C11H10O+ 2 158.0726 1.07
159.0806 C11H11O+ 2 159.0804 0.69
160.0885 C11H12O+ 2 160.0883 1.47
161.0961 C11H13O+ 2 161.0961 -0.04
163.0918 C11H12F+ 1 163.0918 0.53
163.1115 C11H15O+ 2 163.1117 -1.32
165.0912 C10H13O2+ 2 165.091 1.45
169.1011 C13H13+ 2 169.1012 -0.71
171.0799 C12H11O+ 2 171.0804 -3.29
171.117 C13H15+ 2 171.1168 1.21
172.0884 C12H12O+ 2 172.0883 0.82
173.0961 C12H13O+ 2 173.0961 0.3
175.1117 C12H15O+ 2 175.1117 -0.45
177.0905 C11H13O2+ 2 177.091 -2.69
179.0865 C11H12FO+ 2 179.0867 -1.19
183.0808 C13H11O+ 2 183.0804 2.03
183.1168 C14H15+ 2 183.1168 -0.19
185.0961 C13H13O+ 2 185.0961 0.07
187.1119 C13H15O+ 2 187.1117 0.59
189.1275 C13H17O+ 2 189.1274 0.55
193.101 C15H13+ 2 193.1012 -0.93
195.0806 C14H11O+ 2 195.0804 0.66
195.1169 C15H15+ 2 195.1168 0.61
196.0886 C14H12O+ 2 196.0883 1.61
197.0964 C14H13O+ 2 197.0961 1.63
198.104 C14H14O+ 2 198.1039 0.18
199.1116 C14H15O+ 2 199.1117 -0.56
201.1274 C14H17O+ 2 201.1274 0.18
203.0862 C13H12FO+ 2 203.0867 -2.29
203.1065 C13H15O2+ 2 203.1067 -0.85
204.0936 C16H12+ 2 204.0934 1.03
205.1012 C16H13+ 2 205.1012 -0.06
206.1093 C16H14+ 2 206.109 1.67
208.0884 C15H12O+ 2 208.0883 0.65
208.1247 C16H16+ 2 208.1247 0.24
209.0961 C15H13O+ 2 209.0961 -0.13
210.104 C15H14O+ 2 210.1039 0.41
211.1115 C15H15O+ 2 211.1117 -1.01
213.1275 C15H17O+ 2 213.1274 0.28
217.1016 C17H13+ 2 217.1012 2.09
217.1229 C14H17O2+ 2 217.1223 2.53
218.109 C17H14+ 2 218.109 0.09
219.1172 C17H15+ 2 219.1168 1.58
221.0962 C16H13O+ 2 221.0961 0.28
221.1339 C14H18FO+ 2 221.1336 1.28
222.1039 C16H14O+ 2 222.1039 -0.1
223.1118 C16H15O+ 2 223.1117 0.47
224.1195 C16H16O+ 2 224.1196 -0.11
225.1273 C16H17O+ 2 225.1274 -0.63
227.1069 C15H15O2+ 2 227.1067 1.09
227.1439 C13H20FO2+ 2 227.1442 -1.16
229.1225 C15H17O2+ 2 229.1223 1
231.117 C18H15+ 2 231.1168 0.7
233.1328 C18H17+ 2 233.1325 1.21
234.1036 C17H14O+ 2 234.1039 -1.54
235.1116 C17H15O+ 2 235.1117 -0.6
236.1196 C17H16O+ 2 236.1196 0.21
237.1274 C17H17O+ 2 237.1274 0.24
238.1357 C17H18O+ 2 238.1352 1.86
239.1433 C17H19O+ 2 239.143 1.12
246.1039 C18H14O+ 2 246.1039 -0.17
247.1116 C18H15O+ 2 247.1117 -0.52
247.1484 C19H19+ 2 247.1481 0.99
248.1196 C18H16O+ 2 248.1196 0.12
249.1274 C18H17O+ 2 249.1274 0.21
250.135 C18H18O+ 2 250.1352 -0.75
251.1432 C18H19O+ 2 251.143 0.56
253.1587 C18H21O+ 2 253.1587 0.12
259.112 C19H15O+ 2 259.1117 0.95
260.1193 C19H16O+ 2 260.1196 -1.2
261.1276 C19H17O+ 2 261.1274 0.87
262.1359 C16H19FO2+ 2 262.1364 -1.9
263.1433 C19H19O+ 2 263.143 0.79
264.1506 C19H20O+ 2 264.1509 -0.86
267.1385 C18H19O2+ 2 267.138 1.93
273.1271 C20H17O+ 2 273.1274 -0.93
277.159 C20H21O+ 2 277.1587 1.05
279.1743 C20H23O+ 2 279.1743 -0.23
287.1433 C21H19O+ 2 287.143 0.89
288.1509 C21H20O+ 2 288.1509 0.22
293.1899 C21H25O+ 2 293.19 -0.35
303.1745 C22H23O+ 2 303.1743 0.66
321.1853 C22H25O2+ 2 321.1849 1.18
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
55.0543 8909.9 50
59.0491 4860.6 27
67.0542 7669.9 43
69.0333 2461.3 13
69.0698 4805.8 27
79.0542 10924.5 61
81.0699 18940.6 107
83.0489 3076.9 17
85.0649 6307.6 35
87.044 5224.5 29
91.0541 12356.5 70
93.0699 20435.9 115
95.049 11853.9 67
95.0855 43100.8 244
97.0649 7239.4 41
99.0441 2107.9 11
99.0806 2774.3 15
101.0598 2696.7 15
105.0699 28287.4 160
107.0491 6935.9 39
107.0855 27448.1 155
109.0649 20683.4 117
109.1013 6369.1 36
111.0806 6721 38
115.054 2875 16
117.0699 6846.9 38
119.0855 32100.5 182
121.0648 67846.7 384
121.1012 6998.7 39
123.0804 24431.7 138
125.0598 14135.1 80
129.07 4435.9 25
131.0857 7972.6 45
133.1012 14980.3 84
135.0804 176110 999
137.0962 9853.8 55
139.0756 6661.7 37
142.078 2986.8 16
143.0855 17325.3 98
145.0649 12479.2 70
145.1012 23259.1 131
146.0726 2733.6 15
147.0806 39516.7 224
147.117 6844.9 38
149.0761 3031.6 17
149.0961 11836.6 67
155.0858 2658.9 15
157.1013 12444.2 70
158.0728 2144.9 12
159.0806 36300.8 205
160.0885 2945.9 16
161.0961 139645.6 792
163.0918 3585.6 20
163.1115 4643.6 26
165.0912 6849.7 38
169.1011 2547.2 14
171.0799 9097.1 51
171.117 7311.2 41
172.0884 7641.7 43
173.0961 27777 157
175.1117 18340.8 104
177.0905 2828.2 16
179.0865 3557.3 20
183.0808 5322.2 30
183.1168 3086.1 17
185.0961 59751.4 338
187.1119 23421.5 132
189.1275 12118.7 68
193.101 4408.3 25
195.0806 6892 39
195.1169 5463.7 30
196.0886 3578.2 20
197.0964 12632.3 71
198.104 4352.4 24
199.1116 17748.4 100
201.1274 4731.4 26
203.0862 2512.4 14
203.1065 3420.8 19
204.0936 3391 19
205.1012 2063.8 11
206.1093 1948.8 11
208.0884 6279.9 35
208.1247 2061.6 11
209.0961 27910.8 158
210.104 11317.1 64
211.1115 21063.2 119
213.1275 15797.4 89
217.1016 2420.5 13
217.1229 4232.1 24
218.109 5619.9 31
219.1172 5982.2 33
221.0962 4614.9 26
221.1339 2888 16
222.1039 21954.8 124
223.1118 32922.7 186
224.1195 12910.8 73
225.1273 19578.8 111
227.1069 10765.2 61
227.1439 2518.2 14
229.1225 15831.1 89
231.117 3161.6 17
233.1328 6842.3 38
234.1036 2894 16
235.1116 14456.2 82
236.1196 28152.5 159
237.1274 69371 393
238.1357 4633.9 26
239.1433 13851.1 78
246.1039 1897.4 10
247.1116 4137.2 23
247.1484 4746.2 26
248.1196 7018.3 39
249.1274 20114.6 114
250.135 7662.6 43
251.1432 54983.3 311
253.1587 12463.5 70
259.112 11336.5 64
260.1193 4385 24
261.1276 6601 37
262.1359 7866.2 44
263.1433 25497.7 144
264.1506 8617.7 48
267.1385 5217 29
273.1271 10890.1 61
277.159 10256.1 58
279.1743 109659.1 622
287.1433 2737.3 15
288.1509 11227.6 63
293.1899 5770.1 32
303.1745 14798.1 83
321.1853 4990.9 28
//
