ACCESSION: MSBNK-LCSB-LU070404
RECORD_TITLE: Fluridone; LC-ESI-QFT; MS2; CE: 60; 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 8777
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8775
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 51671571.3125
MS$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$SPLASH: splash10-0bu3-0049000000-1f2b8c2144787de1cad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.79
91.0542 C7H7+ 2 91.0542 0.02
95.049 C6H7O+ 1 95.0491 -1.26
103.0542 C8H7+ 2 103.0542 -0.08
104.0493 C7H6N+ 2 104.0495 -1.41
105.0334 C7H5O+ 1 105.0335 -0.73
115.0542 C9H7+ 2 115.0542 0.05
116.062 C9H8+ 2 116.0621 -0.77
117.0572 C8H7N+ 2 117.0573 -0.44
117.0697 C9H9+ 2 117.0699 -1.44
118.0651 C8H8N+ 2 118.0651 -0.34
128.062 C10H8+ 2 128.0621 -0.65
129.0699 C10H9+ 2 129.0699 -0.15
130.0653 C9H8N+ 2 130.0651 1.66
131.0491 C9H7O+ 1 131.0491 -0.04
131.0729 C9H9N+ 2 131.073 -0.66
132.0808 C9H10N+ 2 132.0808 0.06
133.0447 C9H6F+ 2 133.0448 -1.04
143.0729 C10H9N+ 2 143.073 -0.5
145.0254 C7H4F3+ 1 145.026 -3.7
151.0354 C9H5F2+ 2 151.0354 0.14
156.0807 C11H10N+ 2 156.0808 -0.61
157.0886 C11H11N+ 2 157.0886 0.29
159.0415 C8H6F3+ 1 159.0416 -0.71
159.0607 C11H8F+ 2 159.0605 1.59
164.043 C10H6F2+ 2 164.0432 -1.48
165.0509 C10H7F2+ 2 165.051 -0.81
166.0458 C9H6F2N+ 2 166.0463 -3.07
171.0415 C9H6F3+ 1 171.0416 -0.73
172.0369 C8H5F3N+ 1 172.0369 0.46
173.021 C8H4F3O+ 2 173.0209 0.59
177.0512 C11H7F2+ 2 177.051 1.07
183.0416 C10H6F3+ 1 183.0416 0.08
184.0555 C12H7FN+ 2 184.0557 -1.12
186.0528 C9H7F3N+ 1 186.0525 1.3
191.0854 C15H11+ 2 191.0855 -0.92
192.0934 C15H12+ 2 192.0934 0.06
197.0576 C11H8F3+ 1 197.0573 1.75
201.0698 C16H9+ 2 201.0699 -0.27
202.0777 C16H10+ 2 202.0777 -0.17
203.0854 C16H11+ 2 203.0855 -0.59
204.062 C12H8F2N+ 2 204.0619 0.12
204.093 C16H12+ 2 204.0934 -1.68
208.1117 C15H14N+ 2 208.1121 -1.82
209.0756 C15H10F+ 2 209.0761 -2.36
209.1156 C13H15F2+ 1 209.1136 9.5
212.0506 C13H7FNO+ 2 212.0506 -0.03
215.0857 C17H11+ 2 215.0855 0.81
216.0808 C16H10N+ 2 216.0808 0.29
216.0935 C17H12+ 2 216.0934 0.7
217.0883 C16H11N+ 2 217.0886 -1.52
218.0969 C16H12N+ 2 218.0964 2.02
219.0803 C16H11O+ 1 219.0804 -0.52
220.0683 C16H9F+ 2 220.0683 0.2
221.0647 C12H9F2NO+ 2 221.0647 -0.04
221.0762 C16H10F+ 2 221.0761 0.36
227.0727 C17H9N+ 2 227.073 -1.13
229.0649 C17H9O+ 1 229.0648 0.36
231.1041 C17H13N+ 2 231.1043 -0.8
232.0564 C13H8F2NO+ 2 232.0568 -1.99
232.112 C17H14N+ 2 232.1121 -0.45
233.0762 C17H10F+ 2 233.0761 0.44
233.1197 C17H15N+ 1 233.1199 -0.75
234.0719 C16H9FN+ 2 234.0714 2.31
234.0841 C17H11F+ 2 234.0839 0.53
235.092 C17H12F+ 2 235.0918 1.01
242.0964 C18H12N+ 2 242.0964 -0.26
243.0679 C17H9NO+ 1 243.0679 0.17
243.0814 C18H11O+ 1 243.0804 3.8
243.1043 C18H13N+ 2 243.1043 0.33
244.0754 C17H10NO+ 1 244.0757 -1.37
245.0836 C17H11NO+ 1 245.0835 0.22
246.0909 C17H12NO+ 1 246.0913 -1.68
247.0791 C17H10FN+ 2 247.0792 -0.18
248.0634 C17H9FO+ 1 248.0632 0.73
249.071 C17H10FO+ 1 249.071 -0.11
251.0661 C17H9F2+ 2 251.0667 -2.51
253.0826 C17H11F2+ 2 253.0823 1.17
255.0667 C18H9NO+ 1 255.0679 -4.43
258.0723 C15H10F2NO+ 2 258.0725 -0.65
258.0914 C18H12NO+ 1 258.0913 0.24
259.0746 C16H10F3+ 1 259.0729 6.36
259.0992 C18H13NO+ 1 259.0992 0.08
260.0872 C18H11FN+ 2 260.087 0.74
260.107 C18H14NO+ 1 260.107 -0.07
261.0712 C18H10FO+ 1 261.071 0.72
261.0948 C18H12FN+ 2 261.0948 -0.24
262.0794 C18H11FO+ 1 262.0788 2.19
262.1026 C18H13FN+ 2 262.1027 -0.27
263.0865 C18H12FO+ 1 263.0867 -0.52
266.0774 C17H10F2N+ 2 266.0776 -0.51
267.0852 C17H11F2N+ 2 267.0854 -0.89
269.0833 C19H11NO+ 1 269.0835 -0.64
270.0648 C17H9F3+ 1 270.0651 -0.98
270.0913 C19H12NO+ 1 270.0913 -0.11
272.0702 C16H9F3N+ 1 272.0682 7.38
272.0873 C19H11FN+ 2 272.087 0.93
273.0948 C19H12FN+ 2 273.0948 -0.12
274.066 C18H9FNO+ 1 274.0663 -0.9
275.074 C18H10FNO+ 1 275.0741 -0.49
276.0823 C18H11FNO+ 1 276.0819 1.46
280.0935 C18H12F2N+ 2 280.0932 1.07
281.1009 C18H13F2N+ 2 281.1011 -0.6
282.109 C18H14F2N+ 2 282.1089 0.56
286.0839 C17H11F3N+ 1 286.0838 0.43
287.0917 C17H12F3N+ 1 287.0916 0.28
288.0823 C19H11FNO+ 1 288.0819 1.28
289.0899 C19H12FNO+ 1 289.0897 0.4
290.0976 C19H13FNO+ 1 290.0976 0.05
291.0891 C16H12F3NO+ 2 291.0866 8.86
292.0933 C19H12F2N+ 2 292.0932 0.38
294.0724 C18H10F2NO+ 1 294.0725 -0.39
295.0802 C18H11F2NO+ 1 295.0803 -0.53
300.1009 C18H13F3N+ 1 300.0995 4.79
301.1079 C18H14F3N+ 1 301.1073 2
302.1152 C18H15F3N+ 1 302.1151 0.34
308.088 C19H12F2NO+ 1 308.0881 -0.37
309.096 C19H13F2NO+ 1 309.096 0.18
310.1038 C19H14F2NO+ 1 310.1038 -0.15
312.0998 C19H13F3N+ 1 312.0995 0.95
314.0789 C18H11F3NO+ 1 314.0787 0.42
315.0861 C18H12F3NO+ 1 315.0866 -1.46
328.0942 C19H13F3NO+ 1 328.0944 -0.45
330.1101 C19H15F3NO+ 1 330.11 0.14
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
53.0385 13377.9 1
91.0542 296742.2 24
95.049 36494.5 3
103.0542 133134.1 11
104.0493 23033.2 1
105.0334 29486.2 2
115.0542 219698.8 18
116.062 41995.1 3
117.0572 28631.4 2
117.0697 32471.8 2
118.0651 177533 14
128.062 33542.3 2
129.0699 128951 10
130.0653 15720.2 1
131.0491 14651.7 1
131.0729 12931.7 1
132.0808 18541.1 1
133.0447 20773.4 1
143.0729 32428 2
145.0254 13303.8 1
151.0354 85399.7 7
156.0807 23849.6 1
157.0886 30728.1 2
159.0415 108640.9 8
159.0607 45256.1 3
164.043 17607.4 1
165.0509 55742.8 4
166.0458 14770.7 1
171.0415 100261.8 8
172.0369 23553 1
173.021 45701 3
177.0512 28264.1 2
183.0416 191238.1 15
184.0555 42084 3
186.0528 50834.2 4
191.0854 48415.7 4
192.0934 38390.5 3
197.0576 50307.9 4
201.0698 29594 2
202.0777 200066.5 16
203.0854 14092.6 1
204.062 20905.1 1
204.093 37586.4 3
208.1117 40212 3
209.0756 26238 2
209.1156 65066.5 5
212.0506 23190 1
215.0857 209042.2 17
216.0808 41341.4 3
216.0935 46014.9 3
217.0883 32027.4 2
218.0969 51226.6 4
219.0803 15320.6 1
220.0683 146102.8 12
221.0647 18598.2 1
221.0762 309995.2 25
227.0727 42786.4 3
229.0649 16720.3 1
231.1041 18651.1 1
232.0564 15431.2 1
232.112 49184.3 4
233.0762 82281.8 6
233.1197 54367.9 4
234.0719 13079.1 1
234.0841 29644.2 2
235.092 21754.5 1
242.0964 1581225.9 130
243.0679 13501.8 1
243.0814 18577.5 1
243.1043 26302.6 2
244.0754 39474.3 3
245.0836 33289.4 2
246.0909 13616.3 1
247.0791 127675.8 10
248.0634 40105.7 3
249.071 358181.4 29
251.0661 72089.1 5
253.0826 16095.5 1
255.0667 14471.9 1
258.0723 16027.8 1
258.0914 20567 1
259.0746 51177.1 4
259.0992 230952.6 19
260.0872 52290.4 4
260.107 336219.9 27
261.0712 39772.1 3
261.0948 296341.8 24
262.0794 192522.6 15
262.1026 903637.9 74
263.0865 40629.1 3
266.0774 35126.4 2
267.0852 46392.3 3
269.0833 41527.3 3
270.0648 29824.7 2
270.0913 509743.3 42
272.0702 13374.6 1
272.0873 50246.5 4
273.0948 120040 9
274.066 131203.9 10
275.074 511868.2 42
276.0823 14360.6 1
280.0935 17619.7 1
281.1009 18674.9 1
282.109 68439.5 5
286.0839 194206.7 16
287.0917 1027152 84
288.0823 118433.2 9
289.0899 459693.6 37
290.0976 4493936.5 371
291.0891 172660.2 14
292.0933 20212.1 1
294.0724 527732.9 43
295.0802 139222.4 11
300.1009 44248 3
301.1079 31375.2 2
302.1152 337322.6 27
308.088 81173.7 6
309.096 12087078 999
310.1038 11183338 924
312.0998 12681.8 1
314.0789 132464.7 10
315.0861 72703.2 6
328.0942 59268.5 4
330.1101 7997170 660
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