ACCESSION: MSBNK-Eawag-EQ00309306
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3093
CH$NAME: Fluazifop-butyl
CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.1344428
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
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 79241-46-6
CH$LINK: CHEBI 5097
CH$LINK: KEGG C11029
CH$LINK: PUBCHEM CID:50897
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46142
AC$INSTRUMENT: Q Exactive Plus
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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410
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 13.597 min
MS$FOCUSED_ION: BASE_PEAK 384.142
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 286626437.05
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00kf-9830000000-2d2e929885a858e32bf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.1
  53.0386 C4H5+ 1 53.0386 -0.33
  55.018 C3H3O+ 1 55.0178 3.66
  57.0699 C4H9+ 1 57.0699 0.91
  63.0229 C5H3+ 1 63.0229 0.31
  64.0308 C5H4+ 1 64.0308 0.16
  65.0386 C5H5+ 1 65.0386 0.1
  75.0042 C3HF2+ 1 75.0041 1.33
  75.0229 C6H3+ 1 75.0229 0.03
  78.0337 C5H4N+ 1 78.0338 -1.44
  81.0334 C5H5O+ 1 81.0335 -0.74
  91.0542 C7H7+ 1 91.0542 0.22
  92.0258 C6H4O+ 1 92.0257 1.09
  93.0337 C6H5O+ 1 93.0335 2.02
  94.0414 C6H6O+ 1 94.0413 1.4
  95.0492 C6H7O+ 1 95.0491 1.03
  99.0041 C5HF2+ 1 99.0041 0.44
  103.0544 C8H7+ 1 103.0542 1.37
  104.0132 C6H2NO+ 1 104.0131 1.07
  107.0491 C7H7O+ 1 107.0491 -0.18
  110.0363 C6H6O2+ 1 110.0362 0.68
  111.044 C6H7O2+ 1 111.0441 -0.93
  117.0571 C8H7N+ 1 117.0573 -1.86
  119.049 C8H7O+ 1 119.0491 -0.92
  121.0282 C7H5O2+ 1 121.0284 -1.32
  124.0193 C6H3FNO+ 1 124.0193 0.17
  126.015 C6H2F2N+ 1 126.015 0.51
  127.0227 C6H3F2N+ 1 127.0228 -1.22
  130.0652 C9H8N+ 1 130.0651 0.4
  131.0491 C9H7O+ 1 131.0491 -0.23
  133.0445 C9H6F+ 1 133.0448 -2.28
  140.0495 C10H6N+ 1 140.0495 0.33
  141.0573 C10H7N+ 1 141.0573 0.24
  145.033 C6H5F2NO+ 1 145.0334 -2.25
  146.0213 C6H3F3N+ 1 146.0212 0.28
  147.0287 C6H4F3N+ 1 147.029 -2.3
  151.0353 C9H5F2+ 1 151.0354 -0.51
  158.0602 C10H8NO+ 1 158.06 1.09
  159.0477 C10H6FN+ 1 159.0479 -0.83
  164.0317 C6H5F3NO+ 1 164.0318 -0.58
  167.0731 C12H9N+ 1 167.073 1.03
  168.0445 C11H6NO+ 1 168.0444 0.73
  169.0521 C11H7NO+ 1 169.0522 -0.44
  170.0397 C11H5FN+ 1 170.0401 -1.87
  178.0466 C10H6F2N+ 2 178.0463 1.88
  179.0189 C6H4F3NO2+ 1 179.0189 0.07
  180.0381 C10H6F2O+ 1 180.0381 0.06
  185.0454 C9H6F3N+ 1 185.0447 3.86
  188.0506 C11H7FNO+ 1 188.0506 -0.23
  190.0461 C11H6F2N+ 1 190.0463 -1.17
  198.0524 C10H7F3N+ 1 198.0525 -0.69
  209.0448 C11H6F3N+ 1 209.0447 0.68
  210.0525 C11H7F3N+ 1 210.0525 0.05
  211.0602 C11H8F3N+ 1 211.0603 -0.65
  218.0412 C12H6F2NO+ 1 218.0412 -0.12
  226.0474 C11H7F3NO+ 1 226.0474 0.08
  227.0553 C11H8F3NO+ 1 227.0552 0.3
  235.0598 C13H8F3N+ 1 235.0603 -2.2
  238.0474 C12H7F3NO+ 2 238.0474 -0.09
  254.0422 C12H7F3NO2+ 2 254.0423 -0.5
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  53.0022 283654.5 16
  53.0386 281827.4 16
  55.018 437796.1 25
  57.0699 512728.4 29
  63.0229 699716.4 40
  64.0308 277156.1 15
  65.0386 13779304 787
  75.0042 551047.5 31
  75.0229 1459141.9 83
  78.0337 177191.6 10
  81.0334 257591.5 14
  91.0542 17470758 999
  92.0258 417437.9 23
  93.0337 209531.1 11
  94.0414 480825.9 27
  95.0492 625495.9 35
  99.0041 251474.5 14
  103.0544 455337.3 26
  104.0132 964456.9 55
  107.0491 246996.7 14
  110.0363 251935.4 14
  111.044 432678.7 24
  117.0571 250058.4 14
  119.049 202513.3 11
  121.0282 312596.4 17
  124.0193 352881.8 20
  126.015 450203.9 25
  127.0227 439297.1 25
  130.0652 817041.7 46
  131.0491 2174823.8 124
  133.0445 377620.1 21
  140.0495 829444.1 47
  141.0573 5364421 306
  145.033 357899.3 20
  146.0213 1331743.5 76
  147.0287 730468.6 41
  151.0353 179299.6 10
  158.0602 1318114.2 75
  159.0477 200327.5 11
  164.0317 6962257 398
  167.0731 367240.1 20
  168.0445 1499682.8 85
  169.0521 756316.6 43
  170.0397 234115.2 13
  178.0466 197150.5 11
  179.0189 1974597.2 112
  180.0381 769616.4 44
  185.0454 744874.2 42
  188.0506 912933.9 52
  190.0461 2033967 116
  198.0524 1301764.1 74
  209.0448 1083178.8 61
  210.0525 567858.8 32
  211.0602 513497.6 29
  218.0412 2338454.5 133
  226.0474 797253.4 45
  227.0553 1522732.8 87
  235.0598 360720.9 20
  238.0474 4461214 255
  254.0422 4727095.5 270
//
