MassBank Record: EA013413



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013413
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$LINK: CHEMSPIDER 45757
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0f9t-0900000000-13179d3a5c1037f60068 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.9744 C3HClF+ 1 90.9745 -1.45 106.9448 C3HCl2+ 1 106.945 -1.7 110.0274 C5H3FN2+ 1 110.0275 -0.89 115.9896 C4H3ClNO+ 2 115.9898 -1.79 117.9854 C4H2ClFN+ 1 117.9854 -0.18 124.9354 C3Cl2F+ 1 124.9356 -1.04 124.9899 C5H2ClN2+ 1 124.9901 -1.94 125.9977 C5H3ClN2+ 1 125.9979 -1.49 133.9557 C4H2Cl2N+ 1 133.9559 -1.28 143.9883 C5H2ClFN2+ 1 143.9885 -1.36 144.9962 C5H3ClFN2+ 1 144.9963 -0.69 146.004 C5H4ClFN2+ 1 146.0042 -0.79 151.9463 C4HCl2FN+ 1 151.9465 -1.31 160.9666 C5H3Cl2N2+ 1 160.9668 -1.37 163.0067 C5H5ClFN2O+ 1 163.0069 -1.01 178.9571 C5H2Cl2FN2+ 1 178.9574 -1.5 178.9772 C5H5Cl2N2O+ 2 178.9773 -1.03 180.9728 C5H4Cl2FN2+ 1 180.973 -0.98 196.9676 C5H4Cl2FN2O+ 1 196.9679 -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 //