ACCESSION: MSBNK-Eawag-EQ01089504
RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001i-0920000000-358e9de9e0ef182c4529
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.61
  71.0855 C5H11+ 1 71.0855 -0.64
  146.0041 C5H4ClFN2+ 2 146.0042 -0.53
  163.0069 C5H5ClFN2O+ 3 163.0069 -0.08
  178.977 C8H2ClNO2+ 2 178.9769 1.02
  180.973 C5H4Cl2FN2+ 2 180.973 -0.21
  196.9678 C5H4Cl2FN2O+ 2 196.9679 -0.5
  208.9678 C6H4Cl2FN2O+ 2 208.9679 -0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 67758.4 44
  71.0855 34340.5 22
  146.0041 49214.1 32
  163.0069 100445.8 65
  178.977 85622 55
  180.973 1531288.4 999
  196.9678 314655.8 205
  208.9678 565634.8 369
//
