ACCESSION: MSBNK-LCSB-LU038404
RECORD_TITLE: Haloxyfop; 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 384
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9784
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9781
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Haloxyfop
CH$NAME: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClF3NO4
CH$EXACT_MASS: 361.0329
CH$SMILES: CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)
CH$LINK: CAS
95977-29-0
CH$LINK: CHEBI
365
CH$LINK: KEGG
C04871
CH$LINK: PUBCHEM
CID:50895
CH$LINK: INCHIKEY
GOCUAJYOYBLQRH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46140
AC$INSTRUMENT: Q Exactive Orbitrap (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
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$CHROMATOGRAPHY: RETENTION_TIME 18.650 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6973508.21875
MS$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$SPLASH: splash10-0006-9260000000-da683bebbae2effbe780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 2 55.0178 0.96
63.023 C5H3+ 1 63.0229 1.23
65.0386 C5H5+ 1 65.0386 0.05
67.0544 C5H7+ 1 67.0542 1.97
73.0283 C3H5O2+ 2 73.0284 -1.67
75.0229 C6H3+ 1 75.0229 -0.15
81.0335 C5H5O+ 3 81.0335 -0.15
91.0543 C7H7+ 2 91.0542 0.58
92.0258 C6H4O+ 3 92.0257 1.35
92.0622 C7H8+ 2 92.0621 1.92
93.0336 C6H5O+ 3 93.0335 1.69
94.0414 C6H6O+ 3 94.0413 0.96
95.0493 C6H7O+ 3 95.0491 1.47
98.9842 CH4ClO3+ 1 98.9843 -1.39
109.0052 C3H6ClO2+ 2 109.0051 1.25
109.0286 C6H5O2+ 4 109.0284 1.54
109.0649 C7H9O+ 3 109.0648 1.04
111.0443 C6H7O2+ 4 111.0441 1.79
116.9948 CH6ClO4+ 2 116.9949 -0.89
119.0494 C8H7O+ 4 119.0491 1.91
119.0605 CH10FNO4+ 2 119.0588 14.1
120.057 C8H8O+ 4 120.057 0.47
121.0285 C7H5O2+ 4 121.0284 0.57
121.065 C8H9O+ 3 121.0648 1.45
127.0156 C3H8ClO3+ 2 127.0156 -0.72
131.0104 C2H8ClO4+ 2 131.0106 -0.94
170.9718 C6H2ClNO3+ 3 170.9718 -0.05
172.969 C3H2ClF2NO3+ 3 172.9686 2.54
192.0211 C10H7ClNO+ 7 192.0211 0.32
197.993 C6H4ClF3NO+ 7 197.9928 0.79
199.0371 C7H9ClF3N+ 7 199.037 0.62
206.0414 C11H6F2NO+ 6 206.0412 0.81
208.0371 C7H11ClNO4+ 5 208.0371 -0.14
216.0254 C12H4F2NO+ 7 216.0255 -0.82
219.0058 C9H5ClF3N+ 7 219.0057 0.4
220.0141 C9H6ClF3N+ 8 220.0135 2.57
226.0476 C11H7F3NO+ 6 226.0474 0.96
232.0134 C10H6ClF3N+ 6 232.0135 -0.78
235.0611 C13H8F3N+ 4 235.0603 3.1
237.04 C12H6F3NO+ 6 237.0396 1.55
245.0218 C11H7ClF3N+ 6 245.0214 1.85
246.031 C13H9ClNO2+ 6 246.0316 -2.43
252.0022 C12H5ClF2NO+ 8 252.0022 0.07
252.0631 C13H9F3NO+ 4 252.0631 0.02
254.0422 C12H7F3NO2+ 6 254.0423 -0.63
260.0457 C12H10ClF3N+ 6 260.0448 3.15
261.0164 C11H7ClF3NO+ 6 261.0163 0.56
270.0293 C13H8ClF3N+ 6 270.0292 0.28
272.0086 C12H6ClF3NO+ 7 272.0085 0.45
288.0035 C12H6ClF3NO2+ 5 288.0034 0.5
288.0397 C13H10ClF3NO+ 5 288.0398 -0.27
289.0118 C12H7ClF3NO2+ 4 289.0112 2.26
290.0195 C12H8ClF3NO2+ 5 290.019 1.58
298.0236 C14H8ClF3NO+ 4 298.0241 -1.55
316.0344 C14H10ClF3NO2+ 2 316.0347 -0.99
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0179 6623.1 11
63.023 2375.1 4
65.0386 120888.3 212
67.0544 2710 4
73.0283 2190.3 3
75.0229 6287 11
81.0335 3541.5 6
91.0543 569359.6 999
92.0258 13025 22
92.0622 4381.5 7
93.0336 5467.9 9
94.0414 6720.4 11
95.0493 4464.4 7
98.9842 165653.8 290
109.0052 2409.7 4
109.0286 8098 14
109.0649 7774.1 13
111.0443 11923.3 20
116.9948 2796.4 4
119.0494 25447.9 44
119.0605 6374.7 11
120.057 10496.5 18
121.0285 31484.7 55
121.065 7042.3 12
127.0156 2223.8 3
131.0104 5099.4 8
170.9718 23587.7 41
172.969 46249.5 81
192.0211 6293.3 11
197.993 27961.8 49
199.0371 4652 8
206.0414 3363.5 5
208.0371 3173.7 5
216.0254 16386.1 28
219.0058 6156.4 10
220.0141 3554.8 6
226.0476 27514.8 48
232.0134 10710.6 18
235.0611 4452.9 7
237.04 13665.1 23
245.0218 4405.7 7
246.031 7061.7 12
252.0022 15789.4 27
252.0631 4528.6 7
254.0422 9042.9 15
260.0457 5528.2 9
261.0164 20161.1 35
270.0293 4711.6 8
272.0086 266693.9 467
288.0035 193950.5 340
288.0397 19122.3 33
289.0118 6444.1 11
290.0195 7368.5 12
298.0236 2103.9 3
316.0344 6337.1 11
//
