ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
45757
CH$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 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
//
