ACCESSION: MSBNK-Eawag-EA013404
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 134

CH$NAME: Fluroxypyr
CH$NAME: 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅Cl₂FN₂O₃
CH$EXACT_MASS: 253.9667
CH$SMILES: c1(c(c(c(Cl)c(n1)F)N)Cl)OCC(O)=O
CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
CH$LINK: CAS 69377-81-7
CH$LINK: PUBCHEM CID:50465
CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 45757
CH$LINK: COMPTOX DTXSID2034627

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.9555
MS$FOCUSED_ION: PRECURSOR_M/Z 254.9734
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-053r-0960000000-c326472880c9d6a6c0a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0071 C5H5ClFN2O+ 1 163.0069 1.13
  178.9572 C5H2Cl2FN2+ 1 178.9574 -1.16
  180.9729 C5H4Cl2FN2+ 1 180.973 -0.43
  196.9678 C5H4Cl2FN2O+ 1 196.9679 -0.57
  208.9678 C6H4Cl2FN2O+ 1 208.9679 -0.49
  236.9622 C7H4Cl2FN2O2+ 1 236.9628 -2.69
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  163.0071 4920.3 15
  178.9572 5499.1 17
  180.9729 319539.6 999
  196.9678 58505.7 182
  208.9678 277207.5 866
  236.9622 2832.4 8
//