ACCESSION: MSBNK-Eawag-EQ00309308
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-02vi-9300000000-0dd0ae98f91b8961a039
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.26
  51.0041 CHF2+ 1 51.0041 0.94
  51.023 C4H3+ 1 51.0229 0.74
  53.0022 C3HO+ 1 53.0022 -0.1
  53.0386 C4H5+ 1 53.0386 1.18
  57.0135 C3H2F+ 1 57.0135 0
  61.0073 C5H+ 1 61.0073 0.98
  62.0151 C5H2+ 1 62.0151 -0.07
  63.0229 C5H3+ 1 63.0229 -0.05
  65.0386 C5H5+ 1 65.0386 0.22
  66.0465 C5H6+ 1 66.0464 1.34
  68.9947 CF3+ 1 68.9947 -0.09
  70.0213 C4H3F+ 1 70.0213 0.12
  74.0151 C6H2+ 1 74.0151 -0.1
  75.0041 C3HF2+ 1 75.0041 -0.19
  75.0229 C6H3+ 1 75.0229 0.13
  76.0181 C5H2N+ 1 76.0182 -0.59
  77.0386 C6H5+ 1 77.0386 0.49
  78.0338 C5H4N+ 1 78.0338 0.13
  79.0543 C6H7+ 1 79.0542 0.49
  81.0135 C5H2F+ 1 81.0135 -0.02
  81.0336 C5H5O+ 1 81.0335 1.33
  83.0291 C5H4F+ 1 83.0292 -0.12
  87.023 C7H3+ 1 87.0229 0.27
  88.0307 C7H4+ 1 88.0308 -0.49
  89.0387 C7H5+ 1 89.0386 0.93
  90.0465 C7H6+ 1 90.0464 0.69
  91.0417 C6H5N+ 1 91.0417 0
  91.0543 C7H7+ 1 91.0542 0.89
  95.0491 C6H7O+ 1 95.0491 -0.26
  96.0444 C5H6NO+ 1 96.0444 0.06
  99.0041 C5HF2+ 1 99.0041 0.51
  99.9994 C4F2N+ 1 99.9993 0.59
  101.0198 C5H3F2+ 1 101.0197 0.53
  102.0465 C8H6+ 1 102.0464 0.66
  103.0542 C8H7+ 1 103.0542 -0.63
  104.0131 C6H2NO+ 1 104.0131 0.49
  107.0292 C7H4F+ 1 107.0292 0.01
  113.0386 C9H5+ 1 113.0386 -0.11
  114.0342 C8H4N+ 1 114.0338 3.31
  114.0464 C9H6+ 1 114.0464 0.41
  115.0416 C8H5N+ 1 115.0417 -0.58
  115.0543 C9H7+ 1 115.0542 0.72
  119.0105 C5H2F3+ 1 119.0103 1.99
  123.0227 C10H3+ 1 123.0229 -1.57
  126.015 C6H2F2N+ 1 126.015 0.02
  127.0229 C6H3F2N+ 1 127.0228 0.82
  128.0494 C9H6N+ 1 128.0495 -0.46
  131.0292 C9H4F+ 1 131.0292 0.1
  131.0493 C9H7O+ 1 131.0491 1.28
  132.0571 C9H8O+ 1 132.057 1.17
  133.0445 C9H6F+ 1 133.0448 -2.16
  139.0542 C11H7+ 1 139.0542 -0.04
  140.0496 C10H6N+ 1 140.0495 0.55
  141.0572 C10H7N+ 1 141.0573 -0.52
  146.0216 C6H3F3N+ 1 146.0212 2.37
  151.0353 C9H5F2+ 1 151.0354 -0.61
  159.0482 C10H6FN+ 1 159.0479 2.04
  164.0315 C6H5F3NO+ 1 164.0318 -1.79
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 1598665.2 202
  51.0041 434923.2 55
  51.023 2280228.5 289
  53.0022 513302.8 65
  53.0386 829691.1 105
  57.0135 553752.6 70
  61.0073 170166.9 21
  62.0151 831216.2 105
  63.0229 3840951 487
  65.0386 7872026 999
  66.0465 363356.7 46
  68.9947 1881098.4 238
  70.0213 675802.4 85
  74.0151 1866879.9 236
  75.0041 7035930 892
  75.0229 2177013.5 276
  76.0181 946886.9 120
  77.0386 540956.8 68
  78.0338 1402704.8 178
  79.0543 99770.2 12
  81.0135 152841.9 19
  81.0336 650048.9 82
  83.0291 256236.5 32
  87.023 503450.1 63
  88.0307 803729.2 101
  89.0387 702242.7 89
  90.0465 340106.2 43
  91.0417 317079.3 40
  91.0543 1365906 173
  95.0491 2166025.2 274
  96.0444 303337 38
  99.0041 1890822.6 239
  99.9994 306805.2 38
  101.0198 285848.6 36
  102.0465 614796.9 78
  103.0542 1028554.7 130
  104.0131 1080882.6 137
  107.0292 444001.7 56
  113.0386 2270020.5 288
  114.0342 404684.1 51
  114.0464 467205.1 59
  115.0416 272733.5 34
  115.0543 309065.7 39
  119.0105 426632.4 54
  123.0227 504747 64
  126.015 1069856.6 135
  127.0229 445419.5 56
  128.0494 557880.7 70
  131.0292 394460.7 50
  131.0493 760772.6 96
  132.0571 372168.2 47
  133.0445 678356.8 86
  139.0542 248278.1 31
  140.0496 2129574.5 270
  141.0572 973476.9 123
  146.0216 452897.7 57
  151.0353 1125897.9 142
  159.0482 234428.3 29
  164.0315 707982.1 89
//
