MassBank Record: EA013405



 Fluroxypyr; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013405
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001i-0900000000-08d2338d7f309148eb63 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.9565 C4H2Cl2N+ 3 133.9559 5 144.9962 C5H3ClFN2+ 1 144.9963 -0.9 146.004 C5H4ClFN2+ 1 146.0042 -1.34 151.9461 C4HCl2FN+ 1 151.9465 -2.63 160.9667 C5H3Cl2N2+ 2 160.9668 -0.25 163.0069 C5H5ClFN2O+ 1 163.0069 -0.22 172.9905 C6H3ClFN2O+ 1 172.9912 -4.36 178.9573 C5H2Cl2FN2+ 1 178.9574 -0.21 178.9773 C5H5Cl2N2O+ 2 178.9773 -0.3 180.973 C5H4Cl2FN2+ 1 180.973 0.01 196.9679 C5H4Cl2FN2O+ 1 196.9679 -0.01 208.968 C6H4Cl2FN2O+ 1 208.9679 0.32 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 133.9565 6384.2 16 144.9962 12279.3 32 146.004 16767.6 44 151.9461 5466.3 14 160.9667 29669 78 163.0069 34431.1 91 172.9905 3603.3 9 178.9573 24371.4 64 178.9773 31840.9 84 180.973 376076.7 999 196.9679 76336.6 202 208.968 55135 146 //