ACCESSION: MSBNK-Eawag-EQ01089505
RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10895
CH$NAME: Fluroxypyr-meptyl
CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H21Cl2FN2O3
CH$EXACT_MASS: 366.0913261
CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F
CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
CH$LINK: CAS 69377-81-7
CH$LINK: PUBCHEM CID:54745
CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49451
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395
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 14.531 min
MS$FOCUSED_ION: BASE_PEAK 389.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 367.0986
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-001i-0900000000-736ec0a28c2a29fcfe32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.81
  62.9634 CClO+ 1 62.9632 2.67
  133.9561 C4H2Cl2N+ 2 133.9559 1.33
  144.9966 C5H3ClFN2+ 2 144.9963 1.53
  146.0042 C5H4ClFN2+ 2 146.0042 0.2
  151.9462 C4HCl2FN+ 1 151.9465 -1.58
  160.967 C5H3Cl2N2+ 3 160.9668 1.22
  163.0069 C5H5ClFN2O+ 3 163.0069 -0.26
  178.9575 C5H2Cl2FN2+ 1 178.9574 0.58
  178.9768 C8H2ClNO2+ 2 178.9769 -0.35
  180.973 C5H4Cl2FN2+ 2 180.973 0.05
  196.9679 C5H4Cl2FN2O+ 2 196.9679 -0.19
  208.968 C6H4Cl2FN2O+ 2 208.9679 0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 66780.2 66
  62.9634 30982.6 31
  133.9561 79936.3 80
  144.9966 28032.8 28
  146.0042 127767.1 128
  151.9462 66854.8 66
  160.967 89526.4 89
  163.0069 250547.8 251
  178.9575 51646.3 51
  178.9768 229086.8 229
  180.973 997052.8 999
  196.9679 323258.1 323
  208.968 86212.8 86
//
