ACCESSION: MSBNK-LCSB-LU116805
RECORD_TITLE: Fluorometholone; LC-ESI-QFT; MS2; CE: 75; 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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8811
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8809
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 75
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$CHROMATOGRAPHY: RETENTION_TIME 16.960 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7769934
MS$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$SPLASH: splash10-0avu-2920000000-3ae3e6cc73de547acba8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.61
55.0179 C3H3O+ 1 55.0178 1.58
55.0543 C4H7+ 1 55.0542 0.45
57.0337 C3H5O+ 1 57.0335 4.09
59.0492 C3H7O+ 1 59.0491 1.74
65.0386 C5H5+ 1 65.0386 0.62
67.0542 C5H7+ 1 67.0542 0.13
69.0335 C4H5O+ 1 69.0335 0.7
69.0699 C5H9+ 1 69.0699 0.47
77.0385 C6H5+ 1 77.0386 -1.28
79.0543 C6H7+ 2 79.0542 0.33
81.0699 C6H9+ 2 81.0699 0.82
83.0492 C5H7O+ 2 83.0491 0.37
87.0443 C4H7O2+ 2 87.0441 2.7
91.0543 C7H7+ 2 91.0542 0.68
93.07 C7H9+ 2 93.0699 0.95
95.0492 C6H7O+ 2 95.0491 0.43
95.0856 C7H11+ 2 95.0855 0.74
97.0651 C6H9O+ 2 97.0648 3.39
103.0544 C8H7+ 2 103.0542 1.59
105.07 C8H9+ 2 105.0699 0.84
107.0491 C7H7O+ 2 107.0491 0.05
107.0856 C8H11+ 2 107.0855 0.69
109.0448 C7H6F+ 1 109.0448 -0.03
109.0649 C7H9O+ 2 109.0648 0.62
109.1011 C8H13+ 2 109.1012 -0.85
111.0805 C7H11O+ 2 111.0804 0.48
115.0543 C9H7+ 2 115.0542 0.92
116.0623 C9H8+ 2 116.0621 1.94
117.07 C9H9+ 2 117.0699 0.72
119.0856 C9H11+ 2 119.0855 0.9
121.0648 C8H9O+ 2 121.0648 0.33
123.0605 C8H8F+ 1 123.0605 0.11
123.0806 C8H11O+ 2 123.0804 1.25
125.0598 C7H9O2+ 2 125.0597 0.92
128.0621 C10H8+ 2 128.0621 0.69
129.0699 C10H9+ 2 129.0699 0.11
130.078 C10H10+ 2 130.0777 2.24
131.0492 C9H7O+ 2 131.0491 0.57
131.0857 C10H11+ 2 131.0855 1.08
132.0573 C9H8O+ 2 132.057 2.2
133.0651 C9H9O+ 2 133.0648 2.09
133.1012 C10H13+ 2 133.1012 0.19
135.0805 C9H11O+ 2 135.0804 0.4
141.07 C11H9+ 2 141.0699 1.19
142.0777 C11H10+ 2 142.0777 0.13
143.0856 C11H11+ 2 143.0855 0.47
144.0571 C10H8O+ 2 144.057 0.97
144.0936 C11H12+ 2 144.0934 1.44
145.0649 C10H9O+ 2 145.0648 0.99
145.1012 C11H13+ 2 145.1012 0.4
146.0727 C10H10O+ 2 146.0726 0.69
147.0805 C10H11O+ 2 147.0804 0.4
152.0626 C12H8+ 2 152.0621 3.34
153.07 C12H9+ 2 153.0699 0.75
154.0778 C12H10+ 2 154.0777 0.86
155.0859 C12H11+ 2 155.0855 2.26
156.0934 C12H12+ 2 156.0934 0.6
157.065 C11H9O+ 2 157.0648 1.16
157.1011 C12H13+ 2 157.1012 -0.35
158.0726 C11H10O+ 2 158.0726 0.11
159.0806 C11H11O+ 2 159.0804 1.28
160.0885 C11H12O+ 2 160.0883 1.77
161.0962 C11H13O+ 2 161.0961 0.54
165.07 C13H9+ 2 165.0699 0.82
166.078 C13H10+ 2 166.0777 2.03
167.0859 C13H11+ 2 167.0855 2.03
169.065 C12H9O+ 2 169.0648 1.28
170.0728 C12H10O+ 2 170.0726 0.93
171.0807 C12H11O+ 2 171.0804 1.57
172.0882 C12H12O+ 2 172.0883 -0.46
173.0965 C12H13O+ 2 173.0961 2.29
178.0777 C14H10+ 2 178.0777 0.03
179.0858 C14H11+ 2 179.0855 1.58
180.0935 C14H12+ 2 180.0934 1.08
181.0649 C13H9O+ 2 181.0648 0.55
181.1014 C14H13+ 2 181.1012 1.26
182.0729 C13H10O+ 2 182.0726 1.49
183.0809 C13H11O+ 2 183.0804 2.25
184.0887 C13H12O+ 2 184.0883 2.18
185.0966 C13H13O+ 2 185.0961 2.93
189.0702 C15H9+ 2 189.0699 1.76
190.0782 C15H10+ 2 190.0777 2.42
191.0856 C15H11+ 2 191.0855 0.6
192.0938 C15H12+ 2 192.0934 2.2
193.1014 C15H13+ 2 193.1012 1.27
194.1094 C15H14+ 2 194.109 2.15
195.0808 C14H11O+ 2 195.0804 1.67
195.1169 C15H15+ 2 195.1168 0.45
196.0886 C14H12O+ 2 196.0883 1.84
197.0964 C14H13O+ 2 197.0961 1.47
199.1121 C14H15O+ 2 199.1117 1.66
203.0857 C16H11+ 2 203.0855 0.93
204.0937 C16H12+ 2 204.0934 1.85
205.1017 C16H13+ 2 205.1012 2.76
206.0732 C15H10O+ 2 206.0726 2.74
206.1091 C16H14+ 2 206.109 0.62
207.0804 C15H11O+ 2 207.0804 -0.2
207.1173 C16H15+ 2 207.1168 2.19
208.0882 C15H12O+ 2 208.0883 -0.46
208.1251 C16H16+ 2 208.1247 2.36
209.0963 C15H13O+ 2 209.0961 1.17
210.104 C15H14O+ 2 210.1039 0.54
211.1118 C15H15O+ 2 211.1117 0.27
215.086 C17H11+ 2 215.0855 2.24
216.0939 C17H12+ 2 216.0934 2.32
217.1016 C17H13+ 2 217.1012 2.13
219.1173 C17H15+ 2 219.1168 2.16
221.0961 C16H13O+ 2 221.0961 0.16
222.1038 C16H14O+ 2 222.1039 -0.43
223.1117 C16H15O+ 2 223.1117 -0.13
229.1012 C18H13+ 2 229.1012 0.18
233.0965 C17H13O+ 2 233.0961 1.89
233.1328 C18H17+ 2 233.1325 1.59
234.1041 C17H14O+ 2 234.1039 0.8
236.1195 C17H16O+ 2 236.1196 -0.45
247.1122 C18H15O+ 2 247.1117 1.91
247.1496 C16H20FO+ 2 247.1493 1.51
248.1198 C18H16O+ 2 248.1196 1.06
249.1272 C18H17O+ 2 249.1274 -0.64
251.143 C18H19O+ 2 251.143 -0.22
259.1117 C19H15O+ 2 259.1117 -0.06
263.1433 C19H19O+ 2 263.143 0.83
273.1282 C17H18FO2+ 2 273.1285 -1.3
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0387 7515.7 60
55.0179 4769.3 38
55.0543 21562.5 173
57.0337 2053.9 16
59.0492 5874.3 47
65.0386 4066.1 32
67.0542 25563.2 205
69.0335 5907.1 47
69.0699 5389.3 43
77.0385 2687.4 21
79.0543 44509.6 357
81.0699 24430.4 196
83.0492 2593.8 20
87.0443 2703.7 21
91.0543 124205.5 999
93.07 33980.6 273
95.0492 22340 179
95.0856 21882.2 176
97.0651 4457.3 35
103.0544 6929.7 55
105.07 93855.9 754
107.0491 15192.2 122
107.0856 46214.2 371
109.0448 2651.6 21
109.0649 17276.2 138
109.1011 3046.2 24
111.0805 2294.2 18
115.0543 54958.4 442
116.0623 5269.5 42
117.07 38935.5 313
119.0856 36187.2 291
121.0648 81443.8 655
123.0605 2692.5 21
123.0806 6245.8 50
125.0598 2360.5 18
128.0621 22193.7 178
129.0699 21278.1 171
130.078 6766.7 54
131.0492 5435.6 43
131.0857 15979.9 128
132.0573 4416.8 35
133.0651 8604.1 69
133.1012 20274.5 163
135.0805 73376.8 590
141.07 15736.9 126
142.0777 29225.1 235
143.0856 13876.7 111
144.0571 8475.4 68
144.0936 3533.1 28
145.0649 26369.2 212
145.1012 13522.8 108
146.0727 30116.3 242
147.0805 11663.4 93
152.0626 3616.4 29
153.07 7241.6 58
154.0778 2874.6 23
155.0859 10874.3 87
156.0934 3604.3 28
157.065 5645.6 45
157.1011 9041 72
158.0726 19780.9 159
159.0806 21216.5 170
160.0885 4087.1 32
161.0962 35834.3 288
165.07 15928.4 128
166.078 6659.1 53
167.0859 6894.4 55
169.065 4004.7 32
170.0728 5823.8 46
171.0807 11441.2 92
172.0882 9201.4 74
173.0965 8552.2 68
178.0777 9434.1 75
179.0858 20311.9 163
180.0935 4843 38
181.0649 8142.3 65
181.1014 6270 50
182.0729 5291.5 42
183.0809 7517.6 60
184.0887 2700.7 21
185.0966 17465.1 140
189.0702 5024.4 40
190.0782 3936.3 31
191.0856 7039.6 56
192.0938 8763.9 70
193.1014 15438.7 124
194.1094 5543.9 44
195.0808 18106 145
195.1169 4399.7 35
196.0886 10459 84
197.0964 5784.3 46
199.1121 3342.5 26
203.0857 14885.5 119
204.0937 4335.7 34
205.1017 6674.2 53
206.0732 2198.6 17
206.1091 5300 42
207.0804 13106.5 105
207.1173 3336 26
208.0882 21827.7 175
208.1251 2766.9 22
209.0963 29387.8 236
210.104 9866.9 79
211.1118 3104.2 24
215.086 5479.5 44
216.0939 5412.2 43
217.1016 4966.9 39
219.1173 4009.2 32
221.0961 26391.2 212
222.1038 24240.6 194
223.1117 13946.5 112
229.1012 2556.4 20
233.0965 7998 64
233.1328 2588.7 20
234.1041 8345 67
236.1195 11021 88
247.1122 5785.2 46
247.1496 3318.8 26
248.1198 6267.6 50
249.1272 13111.5 105
251.143 2475.2 19
259.1117 8836.1 71
263.1433 7926.4 63
273.1282 6168.9 49
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