ACCESSION: EA013406
RECORD_TITLE: Fluroxypyr; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 10821856
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  90.9743 1 C3HClF+ 90.9745 -2.55
  106.9446 1 C3HCl2+ 106.945 -3.38
  117.9855 1 C4H2ClFN+ 117.9854 0.67
  124.9355 1 C3Cl2F+ 124.9356 -0.48
  125.9982 1 C5H3ClN2+ 125.9979 1.85
  133.9557 1 C4H2Cl2N+ 133.9559 -0.98
  143.9886 1 C5H2ClFN2+ 143.9885 0.8
  144.9959 1 C5H3ClFN2+ 144.9963 -2.83
  146.0042 1 C5H4ClFN2+ 146.0042 0.1
  151.9464 1 C4HCl2FN+ 151.9465 -0.13
  160.9668 1 C5H3Cl2N2+ 160.9668 0
  163.0068 1 C5H5ClFN2O+ 163.0069 -0.71
  178.9572 1 C5H2Cl2FN2+ 178.9574 -0.88
  178.9773 1 C5H5Cl2N2O+ 178.9773 -0.47
  180.9729 1 C5H4Cl2FN2+ 180.973 -0.76
  196.9677 1 C5H4Cl2FN2O+ 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
