ACCESSION: MSBNK-BAFG-CSL23111015324
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fluazifop
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.0718
CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.668 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0hk9-9200000000-eba28a5b8b8b05b4132e
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  36 0.7 34
  37.008 3 149
  38.0157 2.8 139
  39.0235 11.3 564
  43.0187 0.4 19
  49.0076 2.6 129
  50.0157 10.2 509
  51.0053 2.1 104
  51.0234 14.9 744
  52.0189 1.6 79
  52.0311 0.8 39
  53.0027 0.5 24
  53.0387 1 49
  55.0195 0.5 24
  56.0061 0.6 29
  57.014 1.7 84
  60 0.5 24
  61.0078 2.7 134
  62.0156 6 299
  63.0235 18.9 944
  64.0312 1.7 84
  65.0388 6.2 309
  66.0473 1 49
  68.995 9.6 479
  69.0141 0.5 24
  70.0214 3.3 164
  73.0077 0.6 29
  74.0155 5.8 289
  75.0048 20 999
  75.0226 3.1 154
  76.0187 5.5 274
  76.0308 1.2 59
  77.0263 0.8 39
  77.0388 10 499
  78.0337 4.1 204
  78.9971 0.5 24
  79.0414 0.4 19
  80.0054 0.9 44
  81.0136 1.3 64
  81.0343 1.5 74
  82.0085 0.5 24
  83.0289 0.8 39
  85.0065 0.5 24
  86.015 1.4 69
  87.0229 2.5 124
  88.0143 0.8 39
  88.0305 1.5 74
  89.0388 1.9 94
  90.0342 0.4 19
  91.0426 0.8 39
  91.0548 0.7 34
  92.9949 1.2 59
  96.0259 0.8 39
  97.032 0.8 39
  98.0161 1.1 54
  99.0046 6.1 304
  99.0225 0.7 34
  99.9996 0.7 34
  100.0126 2.8 139
  101.0201 1.6 79
  101.0402 1.5 74
  102.0466 2.3 114
  103.0538 1.4 69
  104.0502 0.6 29
  105.013 0.6 29
  106.0085 0.6 29
  106.0206 0.5 24
  107.0151 0.6 29
  107.0298 1.4 69
  108.0253 0.4 19
  110.0139 0.6 29
  111.0223 0.7 34
  113.0387 4.5 224
  114.0331 1.1 54
  114.0449 0.6 29
  115.0543 0.5 24
  117.0135 0.7 34
  119.0101 2.5 124
  120.0371 0.5 24
  122.0154 2.2 109
  123.0109 0.8 39
  123.0224 1.7 84
  124.0176 0.7 34
  125.0195 1.3 64
  126.0148 4.2 209
  127.0227 1.1 54
  128.0496 2.1 104
  129.0444 0.8 39
  129.0568 0.5 24
  131.0283 2 99
  131.0507 0.7 34
  132.0364 0.9 44
  133.0448 1.3 64
  138.0316 0.6 29
  140.0497 2.4 119
  141.0576 0.6 29
  143.0281 0.4 19
  144.0387 0.4 19
  146.0216 1.2 59
  148.0549 0.4 19
  149.0191 0.4 19
  150.0317 0.7 34
  151.0347 2.6 129
  158.0409 0.8 39
  159.0491 0.4 19
  161.0183 0.6 29
  162.0276 0.9 44
  164.0328 0.4 19
  176.0314 0.5 24
  177.0352 0.6 29
  182.0352 0.6 29
  196.0355 0.4 19
//