MassBank Record: EA013412



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 45757
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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 //