ACCESSION: MSBNK-LCSB-LU070405
RECORD_TITLE: Fluridone; 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 704
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 8752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8747
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluridone
CH$NAME: 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H14F3NO
CH$EXACT_MASS: 329.1027
CH$SMILES: CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3
CH$LINK: CAS
59756-60-4
CH$LINK: CHEBI
82016
CH$LINK: KEGG
C18857
CH$LINK: PUBCHEM
CID:43079
CH$LINK: INCHIKEY
YWBVHLJPRPCRSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39255
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.806 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 330.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 51392317.375
MS$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$SPLASH: splash10-0a4l-0294000000-9d489f510735cabf2f2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.87
65.0385 C5H5+ 1 65.0386 -0.84
77.0385 C6H5+ 1 77.0386 -1.32
79.0541 C6H7+ 1 79.0542 -1.17
89.0385 C7H5+ 2 89.0386 -1.22
90.0464 C7H6+ 2 90.0464 0.08
91.0543 C7H7+ 2 91.0542 0.35
95.0492 C6H7O+ 1 95.0491 0.42
102.0463 C8H6+ 2 102.0464 -0.94
103.0542 C8H7+ 2 103.0542 0.14
104.0495 C7H6N+ 2 104.0495 -0.24
105.0335 C7H5O+ 1 105.0335 0.22
105.07 C8H9+ 2 105.0699 1.3
109.0448 C7H6F+ 2 109.0448 0.05
113.0386 C9H5+ 2 113.0386 0.32
115.0543 C9H7+ 2 115.0542 0.32
116.0494 C8H6N+ 2 116.0495 -0.61
116.0621 C9H8+ 2 116.0621 0.09
117.0573 C8H7N+ 2 117.0573 -0.05
117.0699 C9H9+ 2 117.0699 0.06
118.0651 C8H8N+ 2 118.0651 -0.34
121.0448 C8H6F+ 2 121.0448 -0.27
125.0198 C7H3F2+ 2 125.0197 0.65
127.0353 C7H5F2+ 2 127.0354 -0.63
127.0543 C10H7+ 2 127.0542 0.76
128.062 C10H8+ 2 128.0621 -0.29
129.0333 C9H5O+ 1 129.0335 -1.26
129.0699 C10H9+ 2 129.0699 0.09
130.0651 C9H8N+ 2 130.0651 0.01
130.0773 C10H10+ 2 130.0777 -3.29
131.049 C9H7O+ 1 131.0491 -0.97
131.0732 C9H9N+ 2 131.073 1.55
132.0808 C9H10N+ 2 132.0808 0.17
133.0448 C9H6F+ 2 133.0448 -0.13
139.0541 C11H7+ 2 139.0542 -0.72
140.0494 C10H6N+ 2 140.0495 -0.67
140.0621 C11H8+ 2 140.0621 0.4
141.0696 C11H9+ 2 141.0699 -1.64
143.0731 C10H9N+ 2 143.073 1.31
144.0568 C10H8O+ 1 144.057 -1.5
144.0809 C10H10N+ 2 144.0808 0.58
145.026 C7H4F3+ 1 145.026 0.19
145.0447 C10H6F+ 2 145.0448 -0.96
145.0646 C10H9O+ 1 145.0648 -1.04
146.0526 C10H7F+ 2 146.0526 -0.41
151.0355 C9H5F2+ 2 151.0354 0.45
153.0572 C11H7N+ 2 153.0573 -0.69
154.0651 C11H8N+ 2 154.0651 0.03
155.0728 C11H9N+ 2 155.073 -0.83
156.0808 C11H10N+ 2 156.0808 0.46
157.0261 C8H4F3+ 1 157.026 1.18
157.0449 C11H6F+ 2 157.0448 0.41
157.0886 C11H11N+ 2 157.0886 0.19
158.04 C10H5FN+ 2 158.0401 -0.62
159.0417 C8H6F3+ 1 159.0416 0.24
159.0603 C11H8F+ 2 159.0605 -0.71
163.0357 C10H5F2+ 2 163.0354 2.23
163.0553 C10H8FO+ 2 163.0554 -0.19
164.0433 C10H6F2+ 2 164.0432 0.65
165.0511 C10H7F2+ 2 165.051 0.3
165.0698 C13H9+ 2 165.0699 -0.34
166.0463 C9H6F2N+ 2 166.0463 0.15
166.0651 C12H8N+ 2 166.0651 -0.21
167.0729 C12H9N+ 2 167.073 -0.28
168.0807 C12H10N+ 2 168.0808 -0.26
169.0455 C9H7F2O+ 2 169.0459 -2.47
170.0338 C9H5F3+ 1 170.0338 -0.03
171.0416 C9H6F3+ 1 171.0416 -0.02
172.0369 C8H5F3N+ 1 172.0369 0.02
173.0214 C8H4F3O+ 2 173.0209 2.8
177.0512 C11H7F2+ 2 177.051 0.98
178.0461 C10H6F2N+ 2 178.0463 -0.88
178.0776 C14H10+ 2 178.0777 -0.72
180.0623 C10H8F2N+ 2 180.0619 1.88
182.0339 C10H5F3+ 1 182.0338 0.73
182.0595 C12H8NO+ 1 182.06 -2.75
183.0416 C10H6F3+ 1 183.0416 -0.09
184.0476 C10H7F3+ 1 184.0494 -10.02
184.0758 C12H10NO+ 1 184.0757 0.38
185.0449 C9H6F3N+ 1 185.0447 1.12
185.0639 C12H8FN+ 2 185.0635 2.12
186.0532 C9H7F3N+ 1 186.0525 3.76
189.0697 C15H9+ 2 189.0699 -0.97
190.0776 C15H10+ 2 190.0777 -0.46
191.0855 C15H11+ 2 191.0855 0.04
192.0931 C15H12+ 2 192.0934 -1.37
197.0568 C11H8F3+ 1 197.0573 -2.12
198.0526 C10H7F3N+ 1 198.0525 0.47
200.0619 C16H8+ 2 200.0621 -0.91
201.0596 C12H8FNO+ 2 201.0584 5.82
201.0698 C16H9+ 2 201.0699 -0.5
202.0777 C16H10+ 2 202.0777 0.14
203.0855 C16H11+ 2 203.0855 -0.36
204.0622 C12H8F2N+ 2 204.0619 1.17
204.0934 C16H12+ 2 204.0934 0.34
205.0648 C15H9O+ 1 205.0648 0.03
205.0887 C15H11N+ 2 205.0886 0.52
206.0961 C15H12N+ 2 206.0964 -1.38
208.0368 C11H5F3N+ 1 208.0369 -0.19
208.1119 C15H14N+ 2 208.1121 -0.94
209.0759 C15H10F+ 2 209.0761 -0.9
209.1154 C13H15F2+ 1 209.1136 8.63
212.0513 C13H7FNO+ 2 212.0506 3.42
214.078 C17H10+ 2 214.0777 1.29
215.0855 C17H11+ 2 215.0855 0.1
216.0807 C16H10N+ 2 216.0808 -0.42
216.0932 C17H12+ 2 216.0934 -0.58
217.0887 C16H11N+ 2 217.0886 0.52
218.072 C16H10O+ 1 218.0726 -2.79
218.0966 C16H12N+ 2 218.0964 0.76
219.0804 C16H11O+ 1 219.0804 -0.03
220.0683 C16H9F+ 2 220.0683 0.13
221.0761 C16H10F+ 2 221.0761 -0.19
223.0555 C15H8FO+ 2 223.0554 0.59
224.0682 C12H9F3N+ 1 224.0682 0.1
225.0757 C12H10F3N+ 1 225.076 -1.36
226.0782 C18H10+ 2 226.0777 2
227.0732 C17H9N+ 2 227.073 0.96
228.0808 C17H10N+ 2 228.0808 -0.09
229.0655 C17H9O+ 1 229.0648 2.89
230.0613 C16H8NO+ 1 230.06 5.44
230.0959 C17H12N+ 2 230.0964 -2.29
231.0809 C17H11O+ 1 231.0804 1.99
231.1043 C17H13N+ 2 231.1043 0.25
232.0568 C13H8F2NO+ 2 232.0568 -0.22
232.1124 C17H14N+ 2 232.1121 1.53
233.0576 C14H8F3+ 1 233.0573 1.36
233.0761 C17H10F+ 2 233.0761 0.05
233.1199 C17H15N+ 1 233.1199 -0.16
234.0715 C16H9FN+ 2 234.0714 0.55
234.0828 C17H11F+ 2 234.0839 -4.81
235.0796 C16H10FN+ 2 235.0792 1.87
235.0918 C17H12F+ 2 235.0918 0.36
236.0858 C16H11FN+ 2 236.087 -5.23
238.0588 C16H8F2+ 2 238.0589 -0.44
241.089 C18H11N+ 2 241.0886 1.74
242.0964 C18H12N+ 2 242.0964 -0.14
243.0676 C17H9NO+ 1 243.0679 -1.27
243.08 C18H11O+ 1 243.0804 -1.85
243.1033 C18H13N+ 2 243.1043 -3.88
244.0765 C17H10NO+ 1 244.0757 3.14
245.0634 C17H8FN+ 2 245.0635 -0.41
245.084 C17H11NO+ 1 245.0835 2.02
246.0701 C17H9FN+ 2 246.0714 -4.92
246.0923 C17H12NO+ 1 246.0913 3.96
247.0792 C17H10FN+ 2 247.0792 0
248.0632 C17H9FO+ 1 248.0632 0.17
248.0868 C17H11FN+ 2 248.087 -0.83
249.071 C17H10FO+ 1 249.071 -0.11
251.0665 C17H9F2+ 2 251.0667 -0.62
252.0624 C16H8F2N+ 2 252.0619 1.83
253.0824 C17H11F2+ 2 253.0823 0.45
255.068 C18H9NO+ 1 255.0679 0.42
256.0749 C18H10NO+ 1 256.0757 -3.26
257.0843 C18H11NO+ 1 257.0835 2.89
258.0721 C15H10F2NO+ 2 258.0725 -1.36
258.0915 C18H12NO+ 1 258.0913 0.59
259.0757 C16H10F3+ 2 259.0729 10.6
259.0992 C18H13NO+ 1 259.0992 0.2
260.087 C18H11FN+ 2 260.087 -0.2
260.107 C18H14NO+ 1 260.107 0.05
261.0718 C18H10FO+ 1 261.071 3.18
261.0949 C18H12FN+ 2 261.0948 0.23
262.0793 C18H11FO+ 1 262.0788 1.84
262.1027 C18H13FN+ 2 262.1027 0.08
263.0865 C18H12FO+ 1 263.0867 -0.52
266.0778 C17H10F2N+ 2 266.0776 0.86
267.0621 C17H9F2O+ 1 267.0616 1.99
267.0854 C17H11F2N+ 2 267.0854 -0.2
268.0746 C19H10NO+ 1 268.0757 -3.91
269.0839 C19H11NO+ 1 269.0835 1.52
270.0662 C17H9F3+ 1 270.0651 3.99
270.0913 C19H12NO+ 1 270.0913 0
271.0781 C19H10FN+ 2 271.0792 -3.87
272.0683 C16H9F3N+ 1 272.0682 0.42
272.087 C19H11FN+ 2 272.087 -0.19
273.0949 C19H12FN+ 2 273.0948 0.22
274.0663 C18H9FNO+ 1 274.0663 0.21
275.0742 C18H10FNO+ 1 275.0741 0.29
276.0821 C18H11FNO+ 1 276.0819 0.69
277.073 C15H10F3NO+ 2 277.0709 7.75
280.0933 C18H12F2N+ 2 280.0932 0.42
281.1012 C18H13F2N+ 2 281.1011 0.38
282.1089 C18H14F2N+ 2 282.1089 0.23
283.0729 C18H10F3+ 1 283.0729 -0.01
285.0754 C17H10F3N+ 1 285.076 -1.89
286.0839 C17H11F3N+ 1 286.0838 0.32
287.0918 C17H12F3N+ 1 287.0916 0.49
288.082 C19H11FNO+ 1 288.0819 0.44
289.0899 C19H12FNO+ 1 289.0897 0.4
290.0977 C19H13FNO+ 1 290.0976 0.36
291.0891 C16H12F3NO+ 2 291.0866 8.76
292.0936 C19H12F2N+ 2 292.0932 1.43
293.0655 C18H9F2NO+ 1 293.0647 2.87
294.0726 C18H10F2NO+ 1 294.0725 0.34
295.0805 C18H11F2NO+ 1 295.0803 0.61
298.0843 C18H11F3N+ 1 298.0838 1.72
300.0993 C18H13F3N+ 1 300.0995 -0.6
301.1073 C18H14F3N+ 1 301.1073 -0.03
302.1149 C18H15F3N+ 1 302.1151 -0.57
307.0807 C19H11F2NO+ 1 307.0803 1.25
308.0884 C19H12F2NO+ 1 308.0881 0.91
309.0961 C19H13F2NO+ 1 309.096 0.28
310.1038 C19H14F2NO+ 1 310.1038 0.15
311.0912 C19H12F3N+ 1 311.0916 -1.27
312.0995 C19H13F3N+ 1 312.0995 0.17
314.0787 C18H11F3NO+ 1 314.0787 0.03
315.0858 C18H12F3NO+ 1 315.0866 -2.53
328.0948 C19H13F3NO+ 1 328.0944 1.41
330.1101 C19H15F3NO+ 1 330.11 0.23
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
53.0386 86681.2 9
65.0385 43667.3 4
77.0385 31824.5 3
79.0541 14798.6 1
89.0385 29266 3
90.0464 17616.9 1
91.0543 931917.6 104
95.0492 203156.6 22
102.0463 51641 5
103.0542 668424.1 75
104.0495 95122.2 10
105.0335 92546.3 10
105.07 56406.1 6
109.0448 89093.4 10
113.0386 10422.4 1
115.0543 1036358.7 116
116.0494 28450 3
116.0621 241846.7 27
117.0573 171664.7 19
117.0699 106439.8 11
118.0651 251522.3 28
121.0448 9440.8 1
125.0198 9918.2 1
127.0353 28535.5 3
127.0543 18248.4 2
128.062 146276.1 16
129.0333 10962.8 1
129.0699 215247.4 24
130.0651 85516.3 9
130.0773 14874.1 1
131.049 15238.8 1
131.0732 55079.3 6
132.0808 23819.1 2
133.0448 145291.5 16
139.0541 31323.2 3
140.0494 28494.9 3
140.0621 10302.8 1
141.0696 31616.1 3
143.0731 64177 7
144.0568 26699.8 3
144.0809 19771.5 2
145.026 99760.9 11
145.0447 11575.4 1
145.0646 18156.2 2
146.0526 11409.5 1
151.0355 569422.4 64
153.0572 9794.4 1
154.0651 46411.1 5
155.0728 16085.7 1
156.0808 71447.4 8
157.0261 13802.4 1
157.0449 30415.9 3
157.0886 68225 7
158.04 35837.7 4
159.0417 336477.6 37
159.0603 62160.5 7
163.0357 13011.1 1
163.0553 16759.2 1
164.0433 88759.4 9
165.0511 156933.5 17
165.0698 53712.5 6
166.0463 32640.9 3
166.0651 10041.1 1
167.0729 39673.9 4
168.0807 31434.3 3
169.0455 21219.3 2
170.0338 34687.6 3
171.0416 248819.3 28
172.0369 40478.9 4
173.0214 51422.2 5
177.0512 81675.5 9
178.0461 18609.5 2
178.0776 14882.6 1
180.0623 17533.3 1
182.0339 16313.3 1
182.0595 14113.8 1
183.0416 358464.9 40
184.0476 16439.5 1
184.0758 13209.9 1
185.0449 11328.6 1
185.0639 42287.5 4
186.0532 70507.9 7
189.0697 71926.9 8
190.0776 34797.7 3
191.0855 274351.5 30
192.0931 104423.4 11
197.0568 78674.8 8
198.0526 21448.3 2
200.0619 28639.5 3
201.0596 12142.2 1
201.0698 49432.7 5
202.0777 576931 64
203.0855 46883.4 5
204.0622 34844.1 3
204.0934 58022.9 6
205.0648 25908.7 2
205.0887 9260.6 1
206.0961 11486.5 1
208.0368 11632.3 1
208.1119 32694.2 3
209.0759 33810.4 3
209.1154 52884.3 5
212.0513 17497.3 1
214.078 22497 2
215.0855 495843.2 55
216.0807 93549.7 10
216.0932 45268.8 5
217.0887 257528.1 29
218.072 44166.9 4
218.0966 149054.5 16
219.0804 60546.6 6
220.0683 640020.2 72
221.0761 351234.2 39
223.0555 11110.3 1
224.0682 20593.7 2
225.0757 14780.8 1
226.0782 10674.9 1
227.0732 183152.3 20
228.0808 29450 3
229.0655 17252.9 1
230.0613 11306 1
230.0959 42914.8 4
231.0809 16537.8 1
231.1043 59496.9 6
232.0568 17981.3 2
232.1124 109243.1 12
233.0576 20790.3 2
233.0761 245783.9 27
233.1199 54926.3 6
234.0715 21563.7 2
234.0828 18786.3 2
235.0796 18013.6 2
235.0918 34055.9 3
236.0858 10118.2 1
238.0588 14603.8 1
241.089 429036.2 48
242.0964 1205095.4 135
243.0676 33221 3
243.08 16042.7 1
243.1033 20405 2
244.0765 40698.6 4
245.0634 30857.7 3
245.084 154494.3 17
246.0701 197122.5 22
246.0923 57008.2 6
247.0792 435278.1 49
248.0632 74322.5 8
248.0868 28152.3 3
249.071 255994.1 28
251.0665 149753.7 16
252.0624 17363 1
253.0824 12819.6 1
255.068 30537.7 3
256.0749 15752.3 1
257.0843 8917.4 1
258.0721 33181.4 3
258.0915 167138 18
259.0757 158328 17
259.0992 1635826.5 184
260.087 235383.7 26
260.107 446972.1 50
261.0718 68961.2 7
261.0949 554064.4 62
262.0793 220249.6 24
262.1027 762059.9 85
263.0865 29656.1 3
266.0778 147498 16
267.0621 24601.5 2
267.0854 88164.3 9
268.0746 11659.4 1
269.0839 66537.1 7
270.0662 96450.9 10
270.0913 450265.1 50
271.0781 37119 4
272.0683 23929.3 2
272.087 94187.4 10
273.0949 87582.5 9
274.0663 400502.3 45
275.0742 483011.2 54
276.0821 56709.4 6
277.073 31930.4 3
280.0933 137574.2 15
281.1012 35057.3 3
282.1089 60234.9 6
283.0729 19933.9 2
285.0754 70972.3 7
286.0839 545637.8 61
287.0918 1051965.9 118
288.082 238519.2 26
289.0899 435560.8 49
290.0977 1117973.6 125
291.0891 1562267.4 175
292.0936 52316.7 5
293.0655 18819.4 2
294.0726 3300642 371
295.0805 125831.3 14
298.0843 19123 2
300.0993 72196.3 8
301.1073 30617.8 3
302.1149 57465.1 6
307.0807 13339.1 1
308.0884 295554 33
309.0961 8867992 999
310.1038 1535623.6 172
311.0912 16172.4 1
312.0995 16860.1 1
314.0787 352300 39
315.0858 46953 5
328.0948 89301.2 10
330.1101 583985.5 65
//
