ACCESSION: MSBNK-LCSB-LU070406
RECORD_TITLE: Fluridone; LC-ESI-QFT; MS2; CE: 90; 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 8718
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8717
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 51670823.625
MS$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$SPLASH: splash10-052f-1491000000-3aabd15f52b459d15fbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.39
53.0386 C4H5+ 1 53.0386 0.36
65.0385 C5H5+ 1 65.0386 -0.49
77.0385 C6H5+ 1 77.0386 -0.63
79.0542 C6H7+ 2 79.0542 -0.5
89.0386 C7H5+ 2 89.0386 -0.02
90.0464 C7H6+ 2 90.0464 0.42
91.0543 C7H7+ 2 91.0542 0.27
94.0413 C6H6O+ 1 94.0413 -0.56
95.0492 C6H7O+ 1 95.0491 0.18
102.0464 C8H6+ 2 102.0464 0.03
103.0542 C8H7+ 2 103.0542 -0.01
104.0495 C7H6N+ 2 104.0495 0.42
105.0336 C7H5O+ 1 105.0335 0.73
105.07 C8H9+ 2 105.0699 0.72
109.0448 C7H6F+ 2 109.0448 0.26
113.0383 C9H5+ 2 113.0386 -2.18
115.0542 C9H7+ 2 115.0542 0.18
116.0495 C8H6N+ 2 116.0495 0.5
116.0621 C9H8+ 2 116.0621 0.09
117.0573 C8H7N+ 2 117.0573 0.08
117.0698 C9H9+ 2 117.0699 -0.4
118.0651 C8H8N+ 2 118.0651 0.05
121.0447 C8H6F+ 2 121.0448 -0.52
125.0197 C7H3F2+ 2 125.0197 -0.57
127.0354 C7H5F2+ 2 127.0354 0.21
127.0543 C10H7+ 2 127.0542 0.88
128.062 C10H8+ 2 128.0621 -0.17
129.0336 C9H5O+ 1 129.0335 0.63
129.0699 C10H9+ 2 129.0699 0.09
130.0652 C9H8N+ 2 130.0651 0.48
130.0775 C10H10+ 2 130.0777 -1.42
131.0492 C9H7O+ 1 131.0491 0.78
131.073 C9H9N+ 2 131.073 0.38
132.0812 C9H10N+ 2 132.0808 3.18
133.0448 C9H6F+ 2 133.0448 0.22
139.0354 C8H5F2+ 2 139.0354 0.37
139.0543 C11H7+ 2 139.0542 0.49
140.0495 C10H6N+ 2 140.0495 0.42
140.0618 C11H8+ 2 140.0621 -1.67
141.0697 C11H9+ 2 141.0699 -0.99
143.0729 C10H9N+ 2 143.073 -0.07
144.0571 C10H8O+ 1 144.057 0.62
144.0808 C10H10N+ 2 144.0808 0.16
145.026 C7H4F3+ 1 145.026 0.3
145.0448 C10H6F+ 2 145.0448 -0.12
145.065 C10H9O+ 1 145.0648 1.27
146.0526 C10H7F+ 2 146.0526 0.11
151.0354 C9H5F2+ 2 151.0354 0.24
153.0573 C11H7N+ 2 153.0573 0.31
154.0652 C11H8N+ 2 154.0651 0.53
155.073 C11H9N+ 2 155.073 0.05
156.0809 C11H10N+ 2 156.0808 0.66
157.0261 C8H4F3+ 1 157.026 0.59
157.0448 C11H6F+ 2 157.0448 -0.08
157.0887 C11H11N+ 2 157.0886 0.68
158.0402 C10H5FN+ 2 158.0401 0.64
159.0417 C8H6F3+ 1 159.0416 0.24
159.0606 C11H8F+ 2 159.0605 0.92
163.0355 C10H5F2+ 2 163.0354 0.83
163.0552 C10H8FO+ 2 163.0554 -0.94
164.0432 C10H6F2+ 2 164.0432 -0.09
165.0511 C10H7F2+ 2 165.051 0.21
165.07 C13H9+ 2 165.0699 1.05
166.0465 C9H6F2N+ 2 166.0463 1.53
166.0653 C12H8N+ 2 166.0651 0.8
167.0729 C12H9N+ 2 167.073 -0.37
168.0807 C12H10N+ 2 168.0808 -0.72
169.0458 C9H7F2O+ 2 169.0459 -0.67
170.0338 C9H5F3+ 1 170.0338 -0.21
171.0416 C9H6F3+ 1 171.0416 -0.28
172.0368 C8H5F3N+ 1 172.0369 -0.25
173.0211 C8H4F3O+ 2 173.0209 1.04
177.0511 C11H7F2+ 2 177.051 0.12
178.0465 C10H6F2N+ 2 178.0463 1.18
178.0779 C14H10+ 2 178.0777 0.91
180.0623 C10H8F2N+ 2 180.0619 1.96
182.0336 C10H5F3+ 1 182.0338 -0.86
182.0603 C12H8NO+ 1 182.06 1.19
183.0415 C10H6F3+ 1 183.0416 -0.84
184.0476 C10H7F3+ 1 184.0494 -9.85
184.0563 C12H7FN+ 2 184.0557 3.02
184.0756 C12H10NO+ 1 184.0757 -0.53
185.0449 C9H6F3N+ 1 185.0447 1.29
185.0638 C12H8FN+ 2 185.0635 1.38
186.0547 C9H7F3N+ 1 186.0525 11.8
189.0699 C15H9+ 2 189.0699 -0.01
190.0776 C15H10+ 2 190.0777 -0.78
191.0856 C15H11+ 2 191.0855 0.2
192.0933 C15H12+ 2 192.0934 -0.1
197.0574 C11H8F3+ 1 197.0573 0.9
198.0522 C10H7F3N+ 1 198.0525 -1.76
200.062 C16H8+ 2 200.0621 -0.22
201.0593 C12H8FNO+ 2 201.0584 4.31
201.0697 C16H9+ 2 201.0699 -0.8
202.0777 C16H10+ 2 202.0777 -0.09
203.0855 C16H11+ 2 203.0855 -0.06
204.0625 C12H8F2N+ 2 204.0619 2.59
204.0933 C16H12+ 2 204.0934 -0.26
205.0648 C15H9O+ 1 205.0648 0.1
205.0882 C15H11N+ 2 205.0886 -1.86
206.0966 C15H12N+ 2 206.0964 1.07
207.0598 C15H8F+ 2 207.0605 -3.25
208.0371 C11H5F3N+ 1 208.0369 1.35
208.112 C15H14N+ 2 208.1121 -0.28
209.0759 C15H10F+ 2 209.0761 -0.97
209.1156 C13H15F2+ 1 209.1136 9.29
214.0778 C17H10+ 2 214.0777 0.29
215.0855 C17H11+ 2 215.0855 0.03
216.0807 C16H10N+ 2 216.0808 -0.28
216.0916 C17H12+ 2 216.0934 -7.99
217.0886 C16H11N+ 2 217.0886 0.03
218.0728 C16H10O+ 1 218.0726 0.78
218.0963 C16H12N+ 2 218.0964 -0.43
219.0801 C16H11O+ 1 219.0804 -1.63
220.0682 C16H9F+ 2 220.0683 -0.22
221.0643 C12H9F2NO+ 2 221.0647 -1.55
221.0759 C16H10F+ 2 221.0761 -1.02
223.0556 C15H8FO+ 2 223.0554 1
224.0684 C12H9F3N+ 1 224.0682 0.99
225.0763 C12H10F3N+ 1 225.076 1.42
226.0772 C18H10+ 2 226.0777 -2.39
227.073 C17H9N+ 2 227.073 0.42
228.0808 C17H10N+ 2 228.0808 0.31
229.0644 C17H9O+ 1 229.0648 -1.57
230.0605 C16H8NO+ 1 230.06 1.79
230.0964 C17H12N+ 2 230.0964 0.09
231.0805 C17H11O+ 1 231.0804 0.34
231.104 C17H13N+ 2 231.1043 -1.27
232.1119 C17H14N+ 2 232.1121 -0.64
233.0573 C14H8F3+ 1 233.0573 0.24
233.0761 C17H10F+ 2 233.0761 0.05
234.0714 C16H9FN+ 2 234.0714 0.22
234.083 C17H11F+ 2 234.0839 -3.9
235.0792 C16H10FN+ 2 235.0792 0.11
235.0901 C17H12F+ 2 235.0918 -7.04
236.0873 C16H11FN+ 2 236.087 1.3
238.0584 C16H8F2+ 2 238.0589 -2.04
241.0887 C18H11N+ 2 241.0886 0.41
242.0961 C18H12N+ 2 242.0964 -1.46
243.0678 C17H9NO+ 1 243.0679 -0.2
243.0808 C18H11O+ 1 243.0804 1.36
243.1039 C18H13N+ 2 243.1043 -1.62
244.0766 C17H10NO+ 1 244.0757 3.7
245.0633 C17H8FN+ 2 245.0635 -0.85
245.0836 C17H11NO+ 1 245.0835 0.28
246.0708 C17H9FN+ 2 246.0714 -2.13
246.0925 C17H12NO+ 1 246.0913 4.64
247.0791 C17H10FN+ 2 247.0792 -0.18
248.0626 C17H9FO+ 1 248.0632 -2.47
248.0867 C17H11FN+ 2 248.087 -1.33
249.071 C17H10FO+ 1 249.071 -0.11
251.0664 C17H9F2+ 2 251.0667 -1.05
252.0621 C16H8F2N+ 2 252.0619 0.74
255.0679 C18H9NO+ 1 255.0679 0.24
256.0751 C18H10NO+ 1 256.0757 -2.42
257.0835 C18H11NO+ 1 257.0835 0.04
258.0914 C18H12NO+ 1 258.0913 0.12
259.0758 C16H10F3+ 2 259.0729 11.07
259.0992 C18H13NO+ 1 259.0992 -0.04
260.087 C18H11FN+ 2 260.087 -0.08
260.1069 C18H14NO+ 1 260.107 -0.42
261.0712 C18H10FO+ 1 261.071 0.84
261.0947 C18H12FN+ 2 261.0948 -0.59
262.0784 C18H11FO+ 1 262.0788 -1.77
262.1025 C18H13FN+ 2 262.1027 -0.51
266.0777 C17H10F2N+ 2 266.0776 0.41
267.0616 C17H9F2O+ 1 267.0616 -0.07
267.0857 C17H11F2N+ 2 267.0854 1.17
268.0755 C19H10NO+ 1 268.0757 -0.83
269.0837 C19H11NO+ 1 269.0835 0.61
270.065 C17H9F3+ 1 270.0651 -0.42
270.0911 C19H12NO+ 1 270.0913 -0.79
271.0786 C19H10FN+ 2 271.0792 -2.18
272.0684 C16H9F3N+ 1 272.0682 0.87
272.0867 C19H11FN+ 2 272.087 -1.2
273.0944 C19H12FN+ 2 273.0948 -1.68
274.0663 C18H9FNO+ 1 274.0663 0.1
275.0744 C18H10FNO+ 1 275.0741 1.06
276.082 C18H11FNO+ 1 276.0819 0.25
277.0732 C15H10F3NO+ 2 277.0709 8.3
280.0932 C18H12F2N+ 2 280.0932 -0.13
281.1011 C18H13F2N+ 2 281.1011 0.16
283.0733 C18H10F3+ 1 283.0729 1.5
285.076 C17H10F3N+ 1 285.076 0.14
286.0838 C17H11F3N+ 1 286.0838 0.11
287.0915 C17H12F3N+ 1 287.0916 -0.36
288.082 C19H11FNO+ 1 288.0819 0.22
289.0899 C19H12FNO+ 1 289.0897 0.4
290.0973 C19H13FNO+ 1 290.0976 -0.9
291.089 C16H12F3NO+ 2 291.0866 8.55
292.0934 C19H12F2N+ 2 292.0932 0.59
293.0648 C18H9F2NO+ 1 293.0647 0.48
294.0725 C18H10F2NO+ 1 294.0725 0.03
295.0798 C18H11F2NO+ 1 295.0803 -1.87
298.0838 C18H11F3N+ 1 298.0838 -0.13
300.0997 C18H13F3N+ 1 300.0995 0.92
302.1148 C18H15F3N+ 1 302.1151 -0.87
307.08 C19H11F2NO+ 1 307.0803 -0.94
308.0881 C19H12F2NO+ 1 308.0881 -0.08
309.096 C19H13F2NO+ 1 309.096 0.18
310.1035 C19H14F2NO+ 1 310.1038 -1.03
311.0919 C19H12F3N+ 1 311.0916 0.69
314.0789 C18H11F3NO+ 1 314.0787 0.42
315.0858 C18H12F3NO+ 1 315.0866 -2.33
328.0943 C19H13F3NO+ 1 328.0944 -0.17
330.1102 C19H15F3NO+ 1 330.11 0.41
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
51.023 24189.1 5
53.0386 246691.7 53
65.0385 207788 44
77.0385 142161.8 30
79.0542 39522 8
89.0386 112369.6 24
90.0464 88949 19
91.0543 1665152 358
94.0413 32209.2 6
95.0492 710551.2 152
102.0464 303542.7 65
103.0542 1273844 273
104.0495 133684.6 28
105.0336 91709.1 19
105.07 62994 13
109.0448 311470 66
113.0383 13065.6 2
115.0542 2316911.5 498
116.0495 121075.1 26
116.0621 319956.1 68
117.0573 394582.3 84
117.0698 97895.3 21
118.0651 200283.1 43
121.0447 13099.5 2
125.0197 21808 4
127.0354 47822.9 10
127.0543 28317.9 6
128.062 339947.5 73
129.0336 30963.3 6
129.0699 198417.2 42
130.0652 153928 33
130.0775 10925.1 2
131.0492 29036.3 6
131.073 62817.3 13
132.0812 16667.3 3
133.0448 380774.4 81
139.0354 49140.9 10
139.0543 84164.7 18
140.0495 122441.5 26
140.0618 16290.1 3
141.0697 25948.7 5
143.0729 60683.1 13
144.0571 23325.6 5
144.0808 33067.9 7
145.026 339157.8 72
145.0448 35948.3 7
145.065 59520.4 12
146.0526 29457.1 6
151.0354 1629359 350
153.0573 32003.2 6
154.0652 99071.4 21
155.073 28453 6
156.0809 111724.5 24
157.0261 28177 6
157.0448 117385.9 25
157.0887 56421.6 12
158.0402 87104.9 18
159.0417 487442.8 104
159.0606 69322.3 14
163.0355 35773.9 7
163.0552 30272.8 6
164.0432 219256.1 47
165.0511 143357.7 30
165.07 163746.4 35
166.0465 54042.1 11
166.0653 19089.2 4
167.0729 49668 10
168.0807 17180.1 3
169.0458 90465.5 19
170.0338 58311.8 12
171.0416 248776.2 53
172.0368 74606.6 16
173.0211 37864.3 8
177.0511 153490.8 33
178.0465 16631.3 3
178.0779 27593.6 5
180.0623 11716.6 2
182.0336 77557 16
182.0603 34113.2 7
183.0415 402252.7 86
184.0476 14908 3
184.0563 140348.3 30
184.0756 24375.3 5
185.0449 37682.1 8
185.0638 55998.3 12
186.0547 78914.3 16
189.0699 307546.2 66
190.0776 129161.3 27
191.0856 616515.3 132
192.0933 61634.6 13
197.0574 68337.9 14
198.0522 16042.5 3
200.062 174926 37
201.0593 14530.9 3
201.0697 111756.7 24
202.0777 867748.9 186
203.0855 129869.8 27
204.0625 40031.1 8
204.0933 59949.7 12
205.0648 53361.9 11
205.0882 16987.3 3
206.0966 12677.7 2
207.0598 41873.3 9
208.0371 17574.1 3
208.112 42535.6 9
209.0759 30632.2 6
209.1156 53850.5 11
214.0778 53974.8 11
215.0855 553101 118
216.0807 201601.2 43
216.0916 14819 3
217.0886 766377.1 164
218.0728 88020.7 18
218.0963 144634.9 31
219.0801 94547.4 20
220.0682 1098767.1 236
221.0643 18597.5 3
221.0759 175927.5 37
223.0556 29800.5 6
224.0684 44323.7 9
225.0763 14928.3 3
226.0772 18353.5 3
227.073 390171.2 83
228.0808 68884.9 14
229.0644 13560.7 2
230.0605 14794.8 3
230.0964 232507.8 50
231.0805 96504.3 20
231.104 87835.6 18
232.1119 92571.1 19
233.0573 41342.9 8
233.0761 357899.1 76
234.0714 14829.6 3
234.083 18524.5 3
235.0792 20284 4
235.0901 8985 1
236.0873 11198.5 2
238.0584 108662 23
241.0887 454401.8 97
242.0961 502303.1 108
243.0678 72006.9 15
243.0808 16901.9 3
243.1039 9379.5 2
244.0766 256904.5 55
245.0633 96660 20
245.0836 251533.5 54
246.0708 455299 97
246.0925 66131.6 14
247.0791 465802.2 100
248.0626 42528.3 9
248.0867 47596.8 10
249.071 119639.4 25
251.0664 194740.4 41
252.0621 21470.8 4
255.0679 27972.9 6
256.0751 16510.7 3
257.0835 93791.8 20
258.0914 878129.6 188
259.0758 232314 49
259.0992 2690711.5 578
260.087 362729 78
260.1069 297068.7 63
261.0712 66432.3 14
261.0947 334346.5 71
262.0784 65762.6 14
262.1025 307990.8 66
266.0777 282161.6 60
267.0616 162555.6 34
267.0857 38299.5 8
268.0755 24710.7 5
269.0837 57303.7 12
270.065 94865.2 20
270.0911 149638 32
271.0786 44998.1 9
272.0684 45746.2 9
272.0867 72975 15
273.0944 25767.3 5
274.0663 659113.2 141
275.0744 169273.7 36
276.082 63952.9 13
277.0732 66451.4 14
280.0932 271210.2 58
281.1011 21516.4 4
283.0733 31217.1 6
285.076 222878.5 47
286.0838 417977.7 89
287.0915 339102.7 72
288.082 265031.7 57
289.0899 119659.6 25
290.0973 149005.8 32
291.089 2761882 594
292.0934 34541.5 7
293.0648 80663.7 17
294.0725 4644838 999
295.0798 38959.1 8
298.0838 24076.9 5
300.0997 53315.6 11
302.1148 9792.1 2
307.08 26375.4 5
308.0881 301741.8 64
309.096 2104095.8 452
310.1035 82103.2 17
311.0919 11644.8 2
314.0789 351340 75
315.0858 20402.4 4
328.0943 71786.7 15
330.1102 22687.2 4
//
