ACCESSION: MSBNK-Eawag-EQ00309307
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-014l-9700000000-e15a3d938edf774b13aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.33
  51.023 C4H3+ 1 51.0229 1.42
  53.0023 C3HO+ 1 53.0022 1.12
  53.0386 C4H5+ 1 53.0386 0.54
  55.0178 C3H3O+ 1 55.0178 -0.36
  57.0136 C3H2F+ 1 57.0135 1.27
  62.0151 C5H2+ 1 62.0151 0.61
  63.023 C5H3+ 1 63.0229 0.55
  64.0308 C5H4+ 1 64.0308 0.28
  65.0386 C5H5+ 1 65.0386 0.34
  68.9946 CF3+ 1 68.9947 -0.43
  70.0214 C4H3F+ 1 70.0213 0.67
  74.0152 C6H2+ 1 74.0151 0.83
  75.0041 C3HF2+ 1 75.0041 -0.19
  75.0229 C6H3+ 1 75.0229 -0.08
  76.0181 C5H2N+ 1 76.0182 -0.79
  77.0385 C6H5+ 1 77.0386 -0.7
  78.0338 C5H4N+ 1 78.0338 0.22
  79.0542 C6H7+ 1 79.0542 0.2
  81.0335 C5H5O+ 1 81.0335 0.3
  86.04 C4H5FN+ 1 86.0401 -0.33
  89.0386 C7H5+ 1 89.0386 -0.1
  90.0465 C7H6+ 1 90.0464 0.86
  91.0543 C7H7+ 1 91.0542 0.38
  92.0258 C6H4O+ 1 92.0257 1.67
  95.0492 C6H7O+ 1 95.0491 0.79
  97.0325 C5H4FN+ 1 97.0322 2.91
  99.0041 C5HF2+ 1 99.0041 0.13
  100.0122 C5H2F2+ 1 100.0119 2.46
  103.0544 C8H7+ 1 103.0542 1.66
  104.0131 C6H2NO+ 1 104.0131 0.34
  111.0442 C6H7O2+ 1 111.0441 1.48
  113.0387 C9H5+ 1 113.0386 1.17
  114.0465 C9H6+ 1 114.0464 0.74
  115.0542 C9H7+ 1 115.0542 -0.41
  119.0104 C5H2F3+ 1 119.0103 1.03
  119.0365 C7H5NO+ 1 119.0366 -0.45
  123.0231 C10H3+ 1 123.0229 1.46
  124.0193 C6H3FNO+ 1 124.0193 -0.08
  126.015 C6H2F2N+ 1 126.015 0.33
  127.0228 C6H3F2N+ 1 127.0228 -0.14
  130.0651 C9H8N+ 1 130.0651 -0.07
  131.0492 C9H7O+ 1 131.0491 0.46
  132.057 C9H8O+ 1 132.057 0.13
  133.0445 C9H6F+ 1 133.0448 -2.28
  140.0496 C10H6N+ 1 140.0495 0.55
  141.0574 C10H7N+ 1 141.0573 0.67
  143.0286 C10H4F+ 1 143.0292 -3.54
  144.0257 C6H4F2NO+ 1 144.0255 1.1
  145.0336 C6H5F2NO+ 1 145.0334 1.85
  146.0213 C6H3F3N+ 1 146.0212 0.48
  147.0293 C6H4F3N+ 1 147.029 2.06
  151.0354 C9H5F2+ 1 151.0354 0.4
  158.0401 C10H5FN+ 1 158.0401 0.2
  159.0481 C10H6FN+ 1 159.0479 1.37
  164.0317 C6H5F3NO+ 1 164.0318 -0.49
  168.0444 C11H6NO+ 1 168.0444 0.09
  169.0523 C11H7NO+ 1 169.0522 0.56
  179.0186 C6H4F3NO2+ 2 179.0189 -1.55
  180.0382 C10H6F2O+ 1 180.0381 0.49
  190.0459 C11H6F2N+ 1 190.0463 -1.81
  198.0524 C10H7F3N+ 1 198.0525 -0.38
  209.0446 C11H6F3N+ 1 209.0447 -0.63
  226.0481 C11H7F3NO+ 1 226.0474 2.85
  254.0432 C12H7F3NO2+ 1 254.0423 3.52
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.0152 310878.8 25
  51.023 764563.1 62
  53.0023 410258.5 33
  53.0386 593088.4 48
  55.0178 502366.9 40
  57.0136 240949.7 19
  62.0151 281666.6 22
  63.023 2080649.1 169
  64.0308 389990.8 31
  65.0386 12279259 999
  68.9946 666782.9 54
  70.0214 206416.9 16
  74.0152 808128.4 65
  75.0041 3601560 293
  75.0229 2020335.8 164
  76.0181 352418.6 28
  77.0385 432673.4 35
  78.0338 902808.4 73
  79.0542 186847.3 15
  81.0335 623313.3 50
  86.04 169869.2 13
  89.0386 424013.5 34
  90.0465 409086.7 33
  91.0543 4739663.5 385
  92.0258 291728.9 23
  95.0492 1547182.1 125
  97.0325 307020.8 24
  99.0041 1013859.6 82
  100.0122 588160.4 47
  103.0544 1442508.4 117
  104.0131 2094906.2 170
  111.0442 164462.6 13
  113.0387 798582.9 64
  114.0465 548154.2 44
  115.0542 338570.9 27
  119.0104 359060.2 29
  119.0365 243925.7 19
  123.0231 255679 20
  124.0193 794554.4 64
  126.015 1434866.6 116
  127.0228 1006328.8 81
  130.0651 867037.2 70
  131.0492 2264134.2 184
  132.057 593883.2 48
  133.0445 917107.2 74
  140.0496 2286924.8 186
  141.0574 4148289 337
  143.0286 418011.9 34
  144.0257 261282.2 21
  145.0336 533200.8 43
  146.0213 1362251.5 110
  147.0293 303193.7 24
  151.0354 1069964.5 87
  158.0401 299325.7 24
  159.0481 327813.9 26
  164.0317 3564171 289
  168.0444 840453.1 68
  169.0523 149779.1 12
  179.0186 530867.6 43
  180.0382 133875.4 10
  190.0459 772758.8 62
  198.0524 687592.1 55
  209.0446 594416.6 48
  226.0481 250295.7 20
  254.0432 380812.2 30
//
