ACCESSION: EA013413
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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$LINK: CHEMSPIDER 10821856
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  90.9744 1 C3HClF+ 90.9745 -1.45
  106.9448 1 C3HCl2+ 106.945 -1.7
  110.0274 1 C5H3FN2+ 110.0275 -0.89
  115.9896 1 C4H3ClNO+ 115.9898 -1.79
  117.9854 1 C4H2ClFN+ 117.9854 -0.18
  124.9354 1 C3Cl2F+ 124.9356 -1.04
  124.9899 1 C5H2ClN2+ 124.9901 -1.94
  125.9977 1 C5H3ClN2+ 125.9979 -1.49
  133.9557 1 C4H2Cl2N+ 133.9559 -1.28
  143.9883 1 C5H2ClFN2+ 143.9885 -1.36
  144.9962 1 C5H3ClFN2+ 144.9963 -0.69
  146.004 1 C5H4ClFN2+ 146.0042 -0.79
  151.9463 1 C4HCl2FN+ 151.9465 -1.31
  160.9666 1 C5H3Cl2N2+ 160.9668 -1.37
  163.0067 1 C5H5ClFN2O+ 163.0069 -1.01
  178.9571 1 C5H2Cl2FN2+ 178.9574 -1.5
  178.9772 1 C5H5Cl2N2O+ 178.9773 -1.03
  180.9728 1 C5H4Cl2FN2+ 180.973 -0.98
  196.9676 1 C5H4Cl2FN2O+ 196.9679 -1.74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  90.9744 11457 618
  106.9448 5081.4 274
  110.0274 2045.1 110
  115.9896 1768.9 95
  117.9854 3799.7 204
  124.9354 9372 505
  124.9899 2156.4 116
  125.9977 3837.9 207
  133.9557 11852.4 639
  143.9883 7016.5 378
  144.9962 6528.1 352
  146.004 18518.5 999
  151.9463 17125.8 923
  160.9666 7186.1 387
  163.0067 13352.8 720
  178.9571 12459.2 672
  178.9772 7262.6 391
  180.9728 13529.5 729
  196.9676 13346.8 720
