ACCESSION: EA014706
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 147
CH$NAME: Fluazifop
CH$NAME:  2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12F3NO4
CH$EXACT_MASS: 327.0724
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)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$LINK: PUBCHEM CID:91701
CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10774586
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 328.0794
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  63.0227 1 C5H3+ 63.0229 -3.75
  64.0307 1 C5H4+ 64.0308 -1.12
  65.0386 1 C5H5+ 65.0386 -0.1
  75.0226 1 C6H3+ 75.0229 -4.22
  81.0335 1 C5H5O+ 81.0335 -0.14
  91.0543 1 C7H7+ 91.0542 0.37
  92.0256 1 C6H4O+ 92.0257 -0.72
  93.0335 1 C6H5O+ 93.0335 0.09
  94.0413 1 C6H6O+ 94.0413 -0.6
  109.0285 1 C6H5O2+ 109.0284 1.05
  110.0363 1 C6H6O2+ 110.0362 0.72
  111.0439 1 C6H7O2+ 111.0441 -1.4
  119.0493 1 C8H7O+ 119.0491 1.59
  121.0283 1 C7H5O2+ 121.0284 -0.54
  121.0396 1 C6H5N2O+ 121.0396 -0.41
  130.065 1 C9H8N+ 130.0651 -1.27
  131.049 1 C9H7O+ 131.0491 -1.38
  141.0574 1 C10H7N+ 141.0573 0.49
  146.0209 1 C6H3F3N+ 146.0212 -1.78
  147.029 1 C6H4F3N+ 147.029 -0.04
  158.0599 1 C10H8NO+ 158.06 -0.57
  163.024 1 C6H4F3NO+ 163.0239 0.61
  164.0318 1 C6H5F3NO+ 164.0318 -0.09
  169.0526 1 C11H7NO+ 169.0522 2.22
  179.0188 1 C6H4F3NO2+ 179.0189 -0.08
  180.0384 1 C10H6F2O+ 180.0381 1.48
  185.045 1 C9H6F3N+ 185.0447 1.48
  186.0524 1 C9H7F3N+ 186.0525 -0.32
  190.0463 1 C11H6F2N+ 190.0463 0.3
  198.0525 1 C10H7F3N+ 198.0525 0.15
  199.06 1 C10H8F3N+ 199.0603 -1.89
  207.0488 1 C11H7F2NO+ 207.049 -1.02
  208.057 1 C11H8F2NO+ 208.0568 0.64
  209.045 1 C11H6F3N+ 209.0447 1.41
  211.0597 1 C11H8F3N+ 211.0603 -3.1
  218.0412 1 C12H6F2NO+ 218.0412 0.02
  226.0474 1 C11H7F3NO+ 226.0474 0.02
  226.0844 1 C12H11F3N+ 226.0838 2.7
  227.0551 1 C11H8F3NO+ 227.0552 -0.57
  235.0627 1 C15H9NO2+ 235.0628 -0.43
  236.0671 1 C13H9F3N+ 236.0682 -4.58
  238.0473 1 C12H7F3NO+ 238.0474 -0.52
  254.0424 1 C12H7F3NO2+ 254.0423 0.16
  256.0577 1 C12H9F3NO2+ 256.058 -1.09
  264.0591 1 C11H11F3O4+ 264.0604 -4.71
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.0227 4969.3 14
  64.0307 7572.4 21
  65.0386 122753.1 347
  75.0226 4257.7 12
  81.0335 4703.3 13
  91.0543 272948.1 773
  92.0256 14929.5 42
  93.0335 33637.3 95
  94.0413 12336.5 34
  109.0285 5089.2 14
  110.0363 10040 28
  111.0439 11000.9 31
  119.0493 11466.5 32
  121.0283 7631.9 21
  121.0396 13343.5 37
  130.065 10428.1 29
  131.049 19068.9 54
  141.0574 43913.9 124
  146.0209 20475.5 57
  147.029 56501.4 160
  158.0599 35958.8 101
  163.024 23204.7 65
  164.0318 129372.3 366
  169.0526 11012.3 31
  179.0188 112728.4 319
  180.0384 13509.7 38
  185.045 7435.7 21
  186.0524 8532.5 24
  190.0463 21056.8 59
  198.0525 39093.9 110
  199.06 4151.4 11
  207.0488 14768 41
  208.057 7424.8 21
  209.045 9139.7 25
  211.0597 10243.9 29
  218.0412 51040.4 144
  226.0474 22974.8 65
  226.0844 4065.4 11
  227.0551 254226.5 720
  235.0627 5760.6 16
  236.0671 5661.6 16
  238.0473 352677.1 999
  254.0424 268637.9 760
  256.0577 38554.5 109
  264.0591 3412.1 9
