ACCESSION: MSBNK-Eawag-EQ309303
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3093
CH$NAME: Fluazifop-butyl
CH$NAME: 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid butyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.13444
CH$SMILES: O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS
69806-50-4
CH$LINK: KEGG
C11029
CH$LINK: PUBCHEM
CID:50897
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46142
CH$LINK: COMPTOX
DTXSID3034612
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.1426
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0f8c-3190000000-79b363b2266c1c45fcea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.51
65.0386 C5H5+ 1 65.0386 0.98
73.0286 C3H5O2+ 1 73.0284 2.39
91.0544 C7H7+ 1 91.0542 1.57
93.0336 C6H5O+ 1 93.0335 0.95
95.0494 C6H7O+ 1 95.0491 3.25
107.0493 C7H7O+ 1 107.0491 1.2
109.0649 C7H9O+ 1 109.0648 0.9
111.0443 C6H7O2+ 1 111.0441 2.11
118.0652 C8H8N+ 1 118.0651 0.97
119.0494 C8H7O+ 1 119.0491 1.75
120.0573 C8H8O+ 1 120.057 2.86
121.0286 C7H5O2+ 1 121.0284 1.52
121.065 C8H9O+ 1 121.0648 1.72
137.0602 C8H9O2+ 2 137.0597 3.75
146.0213 C6H3F3N+ 1 146.0212 0.62
147.0294 C6H4F3N+ 1 147.029 2.82
164.032 C6H5F3NO+ 1 164.0318 1.43
167.0731 C12H9N+ 1 167.073 0.89
179.0193 C6H4F3NO2+ 1 179.0189 2.43
185.0839 C12H11NO+ 2 185.0835 2.02
186.0532 C9H7F3N+ 1 186.0525 3.92
198.0529 C10H7F3N+ 1 198.0525 1.87
200.0319 C9H5F3NO+ 1 200.0318 0.73
211.0606 C11H8F3N+ 1 211.0603 1.11
213.0791 C10H12FNO3+ 2 213.0796 -2.41
214.0476 C10H7F3NO+ 1 214.0474 0.68
214.0661 C13H9FNO+ 2 214.0663 -0.65
226.0473 C11H7F3NO+ 2 226.0474 -0.46
226.0842 C12H11F3N+ 1 226.0838 1.63
227.0557 C11H8F3NO+ 1 227.0552 1.98
228.0635 C11H9F3NO+ 1 228.0631 1.91
235.0614 C13H8F3N+ 1 235.0603 4.66
236.0687 C13H9F3N+ 1 236.0682 2.33
238.0479 C12H7F3NO+ 1 238.0474 2.16
239.056 C12H8F3NO+ 1 239.0552 3.01
240.063 C12H9F3NO+ 2 240.0631 -0.23
253.0349 C12H6F3NO2+ 1 253.0345 1.37
253.0721 C13H10F3NO+ 1 253.0709 4.58
254.0431 C12H7F3NO2+ 1 254.0423 2.95
254.0792 C13H11F3NO+ 1 254.0787 1.99
255.0507 C12H8F3NO2+ 1 255.0502 1.98
256.0585 C12H9F3NO2+ 1 256.058 1.92
262.069 C11H11F3NO3+ 1 262.0686 1.7
264.0637 C14H9F3NO+ 1 264.0631 2.4
267.0509 C13H8F3NO2+ 1 267.0502 2.79
268.0587 C13H9F3NO2+ 1 268.058 2.65
282.0742 C14H11F3NO2+ 1 282.0736 2.02
310.0683 C15H11F3NO3+ 2 310.0686 -0.76
328.0796 C15H13F3NO4+ 2 328.0791 1.34
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
57.07 9529274.5 35
65.0386 6960432.7 25
73.0286 1630478.2 6
91.0544 213789803.4 791
93.0336 1431885.9 5
95.0494 356245.5 1
107.0493 315863.9 1
109.0649 2554922.8 9
111.0443 3471956.5 12
118.0652 415244.8 1
119.0494 41068149.8 152
120.0573 593121.9 2
121.0286 10253965.3 37
121.065 1376330.9 5
137.0602 292744.3 1
146.0213 1186191.9 4
147.0294 1386636.5 5
164.032 11662639.8 43
167.0731 445698.3 1
179.0193 2112523 7
185.0839 295904.3 1
186.0532 2017152.7 7
198.0529 1859209.6 6
200.0319 526550.4 1
211.0606 1012717.8 3
213.0791 5000692.3 18
214.0476 1539664.2 5
214.0661 444072.7 1
226.0473 1120211.7 4
226.0842 6300147.2 23
227.0557 20140341.4 74
228.0635 440409.6 1
235.0614 557206.1 2
236.0687 5390350.2 19
238.0479 77541108.6 287
239.056 2166300.4 8
240.063 2430321.8 9
253.0349 457262.9 1
253.0721 552168.8 2
254.0431 44651803.7 165
254.0792 151240462.8 560
255.0507 58000730.4 214
256.0585 41372749.1 153
262.069 369861.9 1
264.0637 5657068.8 20
267.0509 1515529.6 5
268.0587 543932.2 2
282.0742 269707219.3 999
310.0683 462042.2 1
328.0796 11869782.3 43
//
