ACCESSION: MSBNK-LCSB-LU005655
RECORD_TITLE: Fluroxypyr; LC-ESI-QFT; MS2; CE: 75; 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 3625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3623
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2402041.216797
MS$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$SPLASH: splash10-00ls-6900000000-73737a2836e45c173d70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.59
65.9986 C3NO- 2 65.9985 0.54
89.0146 C5HN2- 2 89.0145 0.71
89.9985 C5NO- 3 89.9985 -0.09
95.0052 C4FN2- 1 95.0051 0.57
98.9645 C4ClO- 3 98.9643 1.64
98.9756 C3ClN2- 2 98.9755 0.84
107.9413 C2Cl2N- 1 107.9413 -0.19
110.9756 C4ClN2- 2 110.9755 0.59
115.971 C4ClFN- 1 115.9709 1.39
123.0002 C5FN2O- 2 123 1.47
130.9817 C4HClFN2- 1 130.9818 -0.97
131.9414 C4Cl2N- 2 131.9413 0.54
157.969 C5ClFN2O- 2 157.9689 0.64
158.9766 C5HClFN2O- 1 158.9767 -0.69
174.9471 C5HCl2N2O- 2 174.9471 0.02
174.9716 C5HClFN2O2- 1 174.9716 -0.27
176.9873 C5H3ClFN2O2- 1 176.9873 0.03
193.9458 C5HCl2FN2O- 1 193.9455 1.08
194.9536 C5H2Cl2FN2O- 1 194.9534 1.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0036 1750 23
65.9986 46158.8 611
89.0146 8900.9 117
89.9985 11876.7 157
95.0052 37791.8 500
98.9645 7391.4 97
98.9756 4644.4 61
107.9413 4896 64
110.9756 9495.7 125
115.971 9297.6 123
123.0002 4312.4 57
130.9817 3981.3 52
131.9414 75435.7 999
157.969 7064.9 93
158.9766 8653 114
174.9471 17742.5 234
174.9716 1985.2 26
176.9873 2852.7 37
193.9458 2580.8 34
194.9536 13508.8 178
//
