ACCESSION: MSBNK-Eawag-EA013412
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001j-0900000000-1cec883323d23f43270a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.9746 C3HClF+ 1 90.9745 0.63
  117.9852 C4H2ClFN+ 1 117.9854 -1.71
  124.9356 C3Cl2F+ 1 124.9356 0.32
  133.9558 C4H2Cl2N+ 1 133.9559 -0.45
  144.9963 C5H3ClFN2+ 1 144.9963 0.07
  146.0041 C5H4ClFN2+ 1 146.0042 -0.11
  151.9463 C4HCl2FN+ 1 151.9465 -1.11
  160.9667 C5H3Cl2N2+ 2 160.9668 -0.19
  163.0068 C5H5ClFN2O+ 1 163.0069 -0.83
  178.9573 C5H2Cl2FN2+ 1 178.9574 -0.27
  178.9772 C5H5Cl2N2O+ 2 178.9773 -1.03
  180.9729 C5H4Cl2FN2+ 1 180.973 -0.6
  196.9679 C5H4Cl2FN2O+ 1 196.9679 -0.17
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  90.9746 3044 45
  117.9852 3505.4 52
  124.9356 4077.5 61
  133.9558 9738.2 145
  144.9963 8748.3 131
  146.0041 17523.2 262
  151.9463 11681 175
  160.9667 13144.4 197
  163.0068 22965.4 344
  178.9573 19213 288
  178.9772 15280.2 229
  180.9729 66641.1 999
  196.9679 28678.2 429
//