MassBank Record: EA013406



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013406
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-001j-0900000000-133260acec80cbe61be9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.9743 C3HClF+ 1 90.9745 -2.55 106.9446 C3HCl2+ 1 106.945 -3.38 117.9855 C4H2ClFN+ 1 117.9854 0.67 124.9355 C3Cl2F+ 1 124.9356 -0.48 125.9982 C5H3ClN2+ 2 125.9979 1.85 133.9557 C4H2Cl2N+ 1 133.9559 -0.98 143.9886 C5H2ClFN2+ 1 143.9885 0.8 144.9959 C5H3ClFN2+ 1 144.9963 -2.83 146.0042 C5H4ClFN2+ 1 146.0042 0.1 151.9464 C4HCl2FN+ 1 151.9465 -0.13 160.9668 C5H3Cl2N2+ 2 160.9668 0 163.0068 C5H5ClFN2O+ 1 163.0069 -0.71 178.9572 C5H2Cl2FN2+ 1 178.9574 -0.88 178.9773 C5H5Cl2N2O+ 2 178.9773 -0.47 180.9729 C5H4Cl2FN2+ 1 180.973 -0.76 196.9677 C5H4Cl2FN2O+ 1 196.9679 -1.13 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 90.9743 9488.6 66 106.9446 7097 49 117.9855 6109.7 42 124.9355 9110.6 63 125.9982 5604.5 39 133.9557 21414 149 143.9886 9701.4 67 144.9959 17272.7 120 146.0042 40335.5 280 151.9464 23212.3 161 160.9668 33571.1 233 163.0068 47904.8 333 178.9572 38320.5 266 178.9773 41621.7 289 180.9729 143417.4 999 196.9677 72788.8 507 //