ACCESSION: MSBNK-Eawag-EQ00309309
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0hk9-9100000000-5501315179b9efc69375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0041 CHF2+ 1 51.0041 0.57
  51.0229 C4H3+ 1 51.0229 0.29
  52.0181 C3H2N+ 1 52.0182 -1.59
  53.0022 C3HO+ 1 53.0022 0.33
  53.0385 C4H5+ 1 53.0386 -0.9
  57.0135 C3H2F+ 1 57.0135 0.6
  61.0072 C5H+ 1 61.0073 -0.71
  62.0151 C5H2+ 1 62.0151 -0.26
  63.0229 C5H3+ 1 63.0229 -0.42
  64.0308 C5H4+ 1 64.0308 0.28
  65.0386 C5H5+ 1 65.0386 -0.01
  66.0464 C5H6+ 1 66.0464 0.3
  68.9947 CF3+ 1 68.9947 -0.09
  70.0214 C4H3F+ 1 70.0213 0.89
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0041 C3HF2+ 1 75.0041 -0.4
  75.0229 C6H3+ 1 75.0229 -0.79
  76.0181 C5H2N+ 1 76.0182 -1.09
  77.0385 C6H5+ 1 77.0386 -1.19
  78.0338 C5H4N+ 1 78.0338 -0.56
  81.0136 C5H2F+ 1 81.0135 0.74
  81.0335 C5H5O+ 1 81.0335 -0.27
  83.029 C5H4F+ 1 83.0292 -1.5
  86.0152 C7H2+ 1 86.0151 0.6
  87.0229 C7H3+ 1 87.0229 0.01
  88.0307 C7H4+ 1 88.0308 -1.01
  89.0385 C7H5+ 1 89.0386 -0.53
  91.0542 C7H7+ 1 91.0542 -0.54
  95.0492 C6H7O+ 1 95.0491 0.23
  96.0443 C5H6NO+ 1 96.0444 -0.89
  99.0041 C5HF2+ 1 99.0041 0.36
  99.023 C8H3+ 1 99.0229 0.45
  99.9992 C4F2N+ 1 99.9993 -0.86
  100.012 C5H2F2+ 1 100.0119 1.4
  102.0463 C8H6+ 1 102.0464 -1.06
  103.0543 C8H7+ 1 103.0542 0.33
  107.0292 C7H4F+ 1 107.0292 0.44
  113.0386 C9H5+ 1 113.0386 0.3
  114.0342 C8H4N+ 1 114.0338 3.38
  114.0465 C9H6+ 1 114.0464 1.01
  115.0541 C9H7+ 1 115.0542 -1.27
  119.0104 C5H2F3+ 1 119.0103 1.16
  122.0149 C10H2+ 1 122.0151 -1.62
  123.0229 C10H3+ 1 123.0229 0.04
  126.015 C6H2F2N+ 1 126.015 0.21
  131.0294 C9H4F+ 1 131.0292 1.73
  140.0498 C10H6N+ 1 140.0495 1.97
  151.035 C9H5F2+ 1 151.0354 -2.23
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.0151 2387666.2 369
  51.0041 563700.8 87
  51.0229 3474926.8 537
  52.0181 270290.9 41
  53.0022 706996.8 109
  53.0385 730993.4 113
  57.0135 680527.9 105
  61.0072 372519.3 57
  62.0151 1186333.9 183
  63.0229 4490328.5 695
  64.0308 255407.6 39
  65.0386 2869106 444
  66.0464 205979 31
  68.9947 2607744 403
  70.0214 653735.8 101
  74.0151 2596621.5 401
  75.0041 6453846 999
  75.0229 1365284.9 211
  76.0181 1640713.8 253
  77.0385 433232.7 67
  78.0338 757056 117
  81.0136 196449 30
  81.0335 367128.5 56
  83.029 374154.5 57
  86.0152 249028.8 38
  87.0229 802766.9 124
  88.0307 730526.9 113
  89.0385 588543.8 91
  91.0542 327347.9 50
  95.0492 1382079.6 213
  96.0443 221807 34
  99.0041 1346497.4 208
  99.023 177116.4 27
  99.9992 219475.5 33
  100.012 277058.8 42
  102.0463 603737.1 93
  103.0543 200099.8 30
  107.0292 520313.3 80
  113.0386 1676430.1 259
  114.0342 348693.5 53
  114.0465 135840.2 21
  115.0541 119875.5 18
  119.0104 278467.2 43
  122.0149 388429.1 60
  123.0229 326086.8 50
  126.015 299702 46
  131.0294 324891.5 50
  140.0498 649086.4 100
  151.035 451698.6 69
//
