ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
45757
CH$LINK: COMPTOX
DTXSID2034627
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
