ACCESSION: MSBNK-LCSB-LU005654
RECORD_TITLE: Fluroxypyr; LC-ESI-QFT; MS2; CE: 60; 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 3620
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3616
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2417193.820801
MS$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$SPLASH: splash10-001l-2900000000-35fb8be5c6b71060c5a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.65
65.9986 C3NO- 2 65.9985 0.31
89.0145 C5HN2- 2 89.0145 -0.14
89.9986 C5NO- 3 89.9985 0.67
95.0051 C4FN2- 1 95.0051 0.09
98.9645 C4ClO- 3 98.9643 1.49
98.9756 C3ClN2- 2 98.9755 0.77
107.9411 C2Cl2N- 1 107.9413 -1.89
110.9756 C4ClN2- 2 110.9755 0.11
115.9711 C4ClFN- 1 115.9709 2.11
123.0002 C5FN2O- 2 123 1.22
130.9817 C4HClFN2- 1 130.9818 -0.97
131.9413 C4Cl2N- 2 131.9413 0.07
138.9705 C5ClN2O- 2 138.9705 0.28
152.9862 C6H2ClN2O- 3 152.9861 0.63
157.9686 C5ClFN2O- 2 157.9689 -1.97
158.9768 C5HClFN2O- 1 158.9767 0.46
172.9924 C6H3ClFN2O- 1 172.9923 0.08
174.9472 C5HCl2N2O- 2 174.9471 0.2
174.9715 C5HClFN2O2- 1 174.9716 -0.7
176.9874 C5H3ClFN2O2- 1 176.9873 0.98
188.9626 C6H3Cl2N2O- 3 188.9628 -1.02
193.9455 C5HCl2FN2O- 1 193.9455 -0.42
194.9534 C5H2Cl2FN2O- 1 194.9534 0.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0035 2351.3 17
65.9986 49359.1 361
89.0145 6166 45
89.9986 10487.4 76
95.0051 37390.9 273
98.9645 3019.6 22
98.9756 3730.3 27
107.9411 2693.7 19
110.9756 12867.3 94
115.9711 7667 56
123.0002 6414.8 46
130.9817 5718.2 41
131.9413 136562.1 999
138.9705 2541.2 18
152.9862 4029.7 29
157.9686 8606.2 62
158.9768 32291.7 236
172.9924 2241.3 16
174.9472 62284.9 455
174.9715 6693.5 48
176.9874 10356.2 75
188.9626 4399.4 32
193.9455 9228.9 67
194.9534 111099.3 812
//
