ACCESSION: MSBNK-LCSB-LU005652
RECORD_TITLE: Fluroxypyr; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 56
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3622
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3618
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 253.9661
CH$SMILES: NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl
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$LINK: CHEBI 82017
CH$LINK: KEGG C18858
CH$LINK: PUBCHEM CID:50465
CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 45757

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.115 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 194.9534
MS$FOCUSED_ION: PRECURSOR_M/Z 252.9588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2508242.272461
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 2.99.2

PK$SPLASH: splash10-0006-0910000000-d1ada6d6219ce5be37c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 2 65.9985 -0.04
  131.9414 C4Cl2N- 2 131.9413 0.42
  138.9704 C5ClN2O- 2 138.9705 -0.27
  152.9861 C6H2ClN2O- 3 152.9861 0.23
  153.0106 C6H2FN2O2- 1 153.0106 -0.01
  158.9768 C5HClFN2O- 1 158.9767 0.75
  172.9924 C6H3ClFN2O- 1 172.9923 0.52
  174.9471 C5HCl2N2O- 2 174.9471 0.02
  174.9716 C5HClFN2O2- 1 174.9716 -0.27
  188.9629 C6H3Cl2N2O- 3 188.9628 0.75
  193.9455 C5HCl2FN2O- 1 193.9455 -0.26
  194.9534 C5H2Cl2FN2O- 1 194.9534 -0.09
  216.9822 C7H3ClFN2O3- 1 216.9822 0.02
  232.9526 C7H3Cl2N2O3- 1 232.9526 0.11
  252.9592 C7H4Cl2FN2O3- 1 252.9588 1.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.9985 4969.2 4
  131.9414 15369.6 15
  138.9704 4749.1 4
  152.9861 6646.9 6
  153.0106 2781 2
  158.9768 16887.3 16
  172.9924 16190.9 15
  174.9471 28316.5 27
  174.9716 4226.9 4
  188.9629 60427.4 59
  193.9455 3728.5 3
  194.9534 1013705.9 999
  216.9822 32038.8 31
  232.9526 102951.5 101
  252.9592 7656.1 7
//