ACCESSION: EA014705
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  65.0386 1 C5H5+ 65.0386 -0.41
  91.0543 1 C7H7+ 91.0542 0.59
  92.0255 1 C6H4O+ 92.0257 -2.13
  93.0335 1 C6H5O+ 93.0335 -0.12
  94.0412 1 C6H6O+ 94.0413 -1.77
  111.0445 1 C6H7O2+ 111.0441 4
  119.0491 1 C8H7O+ 119.0491 -0.43
  121.0284 1 C7H5O2+ 121.0284 -0.3
  121.0648 1 C8H9O+ 121.0648 0.24
  141.0568 1 C10H7N+ 141.0573 -3.55
  146.0212 1 C6H3F3N+ 146.0212 -0.28
  147.029 1 C6H4F3N+ 147.029 -0.51
  148.0368 1 C6H5F3N+ 148.0369 -0.61
  158.06 1 C10H8NO+ 158.06 -0.25
  163.024 1 C6H4F3NO+ 163.0239 0
  164.0317 1 C6H5F3NO+ 164.0318 -0.27
  179.0189 1 C6H4F3NO2+ 179.0189 0.09
  186.0528 1 C9H7F3N+ 186.0525 1.77
  198.0522 1 C10H7F3N+ 198.0525 -1.36
  199.0608 1 C10H8F3N+ 199.0603 2.54
  210.0517 1 C11H7F3N+ 210.0525 -3.71
  211.0601 1 C11H8F3N+ 211.0603 -1.02
  213.0791 1 C13H11NO2+ 213.0784 3
  218.0408 1 C12H6F2NO+ 218.0412 -1.96
  226.0473 1 C11H7F3NO+ 226.0474 -0.64
  226.0838 1 C12H11F3N+ 226.0838 -0.13
  227.0551 1 C11H8F3NO+ 227.0552 -0.62
  235.0612 1 C13H8F3N+ 235.0603 3.64
  236.0675 1 C13H9F3N+ 236.0682 -2.67
  238.0473 1 C12H7F3NO+ 238.0474 -0.61
  240.0609 1 C15H8F2N+ 240.0619 -4.42
  254.0423 1 C12H7F3NO2+ 254.0423 -0.04
  254.0785 1 C13H11F3NO+ 254.0787 -1.08
  255.0502 1 C12H8F3NO2+ 255.0502 0.14
  256.0578 1 C12H9F3NO2+ 256.058 -0.66
  264.0617 1 C11H11F3O4+ 264.0604 4.98
  282.0736 1 C14H11F3NO2+ 282.0736 -0.25
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0386 79896.7 154
  91.0543 407038.9 785
  92.0255 8019.7 15
  93.0335 29879.8 57
  94.0412 4881.6 9
  111.0445 6117.5 11
  119.0491 50219.6 96
  121.0284 15055.9 29
  121.0648 5831.5 11
  141.0568 5210.7 10
  146.0212 6910.9 13
  147.029 39172.3 75
  148.0368 4112.3 7
  158.06 7861.3 15
  163.024 11884.5 22
  164.0317 66728.8 128
  179.0189 74917.2 144
  186.0528 10008.9 19
  198.0522 17391.8 33
  199.0608 4123.4 7
  210.0517 5217.1 10
  211.0601 10705.6 20
  213.0791 8516.8 16
  218.0408 11806.8 22
  226.0473 17958.2 34
  226.0838 15475 29
  227.0551 323740.2 624
  235.0612 4484.2 8
  236.0675 17147.5 33
  238.0473 517758 999
  240.0609 4798.6 9
  254.0423 325287 627
  254.0785 137189.9 264
  255.0502 99273.5 191
  256.0578 200194.3 386
  264.0617 5356.7 10
  282.0736 93735 180
