MassBank Record: EA013407



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013407
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 90%; 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$LINK: CHEMSPIDER 45757
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-0f7n-0900000000-50e0bf745c33b0f17047 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.9745 C3HClF+ 1 90.9745 -0.14 106.9449 C3HCl2+ 1 106.945 -1.14 110.0276 C5H3FN2+ 1 110.0275 0.84 115.9897 C4H3ClNO+ 3 115.9898 -0.76 117.9855 C4H2ClFN+ 1 117.9854 0.33 124.9354 C3Cl2F+ 1 124.9356 -1.2 124.9904 C5H2ClN2+ 2 124.9901 2.54 125.9979 C5H3ClN2+ 1 125.9979 -0.3 133.9559 C4H2Cl2N+ 2 133.9559 0.07 143.9885 C5H2ClFN2+ 1 143.9885 -0.18 144.9966 C5H3ClFN2+ 1 144.9963 1.72 146.0042 C5H4ClFN2+ 1 146.0042 -0.04 151.9465 C4HCl2FN+ 1 151.9465 0.34 160.9667 C5H3Cl2N2+ 2 160.9668 -0.19 163.0068 C5H5ClFN2O+ 1 163.0069 -0.77 178.9575 C5H2Cl2FN2+ 1 178.9574 0.63 178.9774 C5H5Cl2N2O+ 2 178.9773 0.03 180.9729 C5H4Cl2FN2+ 1 180.973 -0.49 196.9678 C5H4Cl2FN2O+ 1 196.9679 -0.57 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 90.9745 31698.4 681 106.9449 11938 256 110.0276 4932.8 106 115.9897 2934.4 63 117.9855 17868.7 384 124.9354 28514.6 613 124.9904 6798.9 146 125.9979 7033.9 151 133.9559 36165.3 777 143.9885 22271.4 478 144.9966 14620.7 314 146.0042 46464.6 999 151.9465 44762.2 962 160.9667 16359.8 351 163.0068 36407.3 782 178.9575 31553.4 678 178.9774 17765.8 381 180.9729 38729.7 832 196.9678 29833.3 641 //