ACCESSION: MSBNK-BAFG-CSL23111018212
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 130 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$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$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: INCHIKEY VAIZTNZGPYBOGF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$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$SPLASH: splash10-004r-9500000000-2e41145ec0c0a4a862d8
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  30.9975 0.7 10
  35.9995 3.2 48
  37.0074 14.3 215
  38.003 1.6 24
  38.0147 13.1 197
  39.023 66.3 997
  41.0387 12.4 186
  43.0167 1.2 18
  45.0331 0.7 10
  49.0071 2.1 31
  50.0147 14.7 221
  51.0055 3.2 48
  51.0229 28 421
  52.0182 2.1 31
  52.0299 1.1 16
  53.0122 0.8 12
  53.0391 1.5 22
  55.0175 1.1 16
  57.0136 3.7 55
  59.9989 1.4 21
  61.0066 5.3 79
  62.0144 11 165
  63.0224 31.1 467
  64.0187 1.5 22
  64.0305 2.9 43
  65.0383 28.9 434
  66.0455 1.4 21
  68.9942 23.2 349
  69.011 0.7 10
  70.0211 6.8 102
  73.0072 3.3 49
  74.0143 21.4 321
  75.0045 66.4 999
  75.0202 13.5 203
  76.0185 19.5 293
  77.0384 35.2 529
  78.0331 11.7 176
  79.0403 0.8 12
  80.0054 1.5 22
  81.0132 3.7 55
  81.0323 2.7 40
  82.0097 0.7 10
  83.0276 3.5 52
  83.9983 0.9 13
  85.0062 1.4 21
  86.0136 4.3 64
  87.0216 9.1 136
  88.0155 1.6 24
  88.0293 10.1 151
  89.0178 0.9 13
  89.0375 6.8 102
  90.0399 2.3 34
  91.0406 1.5 22
  91.0536 5.9 88
  92.024 1.4 21
  92.9928 1.3 19
  93.0128 1.9 28
  93.0331 1.2 18
  94.041 1.1 16
  95.011 0.7 10
  96.0227 2.7 40
  97.0064 0.7 10
  97.0312 2.4 36
  98.0141 3.8 57
  99.0039 20.3 305
  100.0124 13.4 201
  101.0193 4.5 67
  101.0376 3.7 55
  102.0448 8.9 133
  103.0533 6.8 102
  104.0502 1 15
  105.0116 0.9 13
  105.0307 0.7 10
  106.0072 0.9 13
  106.0213 1.5 22
  107.0139 1.5 22
  107.0276 5.7 85
  108.0245 0.9 13
  110.0135 0.8 12
  110.0361 0.8 12
  111.0217 1.4 21
  112.0139 1 15
  112.03 0.7 10
  113.0191 2 30
  113.0374 24.7 371
  114.0446 13.8 207
  115.039 1.4 21
  115.0518 3.1 46
  116.0274 0.9 13
  116.0481 1 15
  117.0125 3.6 54
  119.0107 6 90
  119.0324 0.8 12
  120.0203 2.6 39
  120.0392 1.4 21
  122.0146 6.4 96
  123.022 9.5 142
  124.0174 3.1 46
  125.0183 2.5 37
  126.0137 22.2 334
  126.0461 0.9 13
  127.0216 5.1 76
  128.0282 0.7 10
  128.0491 5.7 85
  129.053 3.5 52
  130.0645 1.5 22
  131.0281 5.6 84
  131.0471 4.2 63
  132.0205 1.5 22
  132.0363 3.6 54
  133.0424 6.6 99
  134.0384 1.1 16
  135.0473 1 15
  137.0185 1.7 25
  138.0281 1.9 28
  139.0404 2.3 34
  139.0514 2.3 34
  140.0482 21.6 324
  141.0271 0.7 10
  141.0556 7.8 117
  143.0268 3.3 49
  144.0354 1.4 21
  145.0285 1.2 18
  146.0197 10.8 162
  147.0272 2.1 31
  148.0531 0.8 12
  149.0194 1.1 16
  149.0426 0.8 12
  150.0302 1.6 24
  151.0342 13.5 203
  152.0318 1.2 18
  156.0425 0.8 12
  157.0492 1.1 16
  158.0375 5.8 87
  159.0463 2.5 37
  161.0203 1.2 18
  162.0261 4.3 64
  163.0332 2.1 31
  164.0339 2.4 36
  168.025 1.2 18
  168.0402 1.6 24
  169.0318 2.5 37
  170.0369 2 30
  172.0371 0.9 13
  176.0287 1 15
  177.038 2.3 34
  178.0409 0.9 13
  182.0306 1.6 24
  183.0284 0.9 13
  184.0373 0.9 13
  185.0454 1 15
  188.0282 1.1 16
  189.036 1.8 27
  190.044 2.7 40
  198.0554 0.7 10
  208.0347 2 30
  209.0469 1 15
//