ACCESSION: MSBNK-LCSB-LU038406
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 90; 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 9730
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9726
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 8989125.84375
MS$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$SPLASH: splash10-014m-9320000000-11d6e03ead6db48f4e62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.32
54.0464 C4H6+ 1 54.0464 0.88
55.0178 C3H3O+ 2 55.0178 0.06
63.0229 C5H3+ 1 63.0229 0.08
64.0308 C5H4+ 1 64.0308 0
65.0386 C5H5+ 1 65.0386 0.05
67.0543 C5H7+ 1 67.0542 0.72
74.0151 C6H2+ 1 74.0151 -0.46
75.0229 C6H3+ 1 75.0229 0.16
77.0386 C6H5+ 2 77.0386 0.41
79.0541 C6H7+ 1 79.0542 -1.92
81.0335 C5H5O+ 3 81.0335 0.61
90.0339 C6H4N+ 2 90.0338 1.11
91.0543 C7H7+ 2 91.0542 0.42
92.0257 C6H4O+ 3 92.0257 0.44
92.062 C7H8+ 2 92.0621 -0.65
93.07 C7H9+ 2 93.0699 1.19
94.0414 C6H6O+ 3 94.0413 0.88
95.0492 C6H7O+ 3 95.0491 0.58
98.9842 CH4ClO3+ 1 98.9843 -1.39
99.9887 C2H3ClF2+ 1 99.9886 1.04
109.0284 C6H5O2+ 4 109.0284 0.35
111.0442 C6H7O2+ 4 111.0441 1.31
116.9949 CH6ClO4+ 2 116.9949 -0.24
119.0366 C7H5NO+ 2 119.0366 -0.11
119.0492 C8H7O+ 4 119.0491 0.63
120.0446 C7H6NO+ 2 120.0444 2.08
121.0283 C7H5O2+ 4 121.0284 -0.63
121.0397 C5H10ClO+ 1 121.0415 -14.25
121.065 C8H9O+ 3 121.0648 1.64
131.0105 C2H8ClO4+ 2 131.0106 -0.6
133.9872 C6NO3+ 2 133.9873 -0.4
140.0495 C10H6N+ 4 140.0495 0.42
141.9793 C4H2ClF3+ 1 141.9792 1.26
151.0354 C9H5F2+ 5 151.0354 0.14
156.0443 C10H6NO+ 4 156.0444 -0.77
157.0522 C10H7NO+ 4 157.0522 -0.36
157.9804 C6H2ClFNO+ 6 157.9803 0.23
158.0402 C10H5FN+ 6 158.0401 0.9
159.0477 C10H6FN+ 5 159.0479 -0.81
159.9762 C6HClF2N+ 3 159.976 0.91
165.0103 C9H6ClO+ 3 165.0102 0.83
166.0653 C12H8N+ 4 166.0651 0.77
168.0445 C11H6NO+ 5 168.0444 0.85
170.9717 C6H2ClNO3+ 3 170.9718 -0.13
171.0417 C9H6F3+ 4 171.0416 0.58
172.9689 C3H2ClF2NO3+ 3 172.9686 2.1
174.9643 C3HClF3NO2+ 3 174.9642 0.53
175.0185 C10H6ClN+ 7 175.0183 1.09
178.0465 C10H6F2N+ 5 178.0463 1.08
179.9823 C6H2ClF3N+ 3 179.9822 0.41
182.0337 C10H5F3+ 4 182.0338 -0.28
185.0455 C5H12ClNO4+ 4 185.0449 3.05
187.0428 C11H6FNO+ 7 187.0428 -0.03
188.0306 C11H4F2N+ 6 188.0306 -0.1
189.0386 C11H5F2N+ 5 189.0385 0.97
190.0464 C11H6F2N+ 6 190.0463 0.51
192.0213 C10H7ClNO+ 7 192.0211 1.03
197.993 C6H4ClF3NO+ 7 197.9928 0.87
198.0527 C10H7F3N+ 4 198.0525 0.87
203.0133 C11H6ClNO+ 8 203.0132 0.41
206.0413 C11H6F2NO+ 6 206.0412 0.59
208.0372 C7H11ClNO4+ 5 208.0371 0.44
209.0447 C11H6F3N+ 5 209.0447 0.14
216.0257 C12H4F2NO+ 6 216.0255 0.87
217.0333 C12H5F2NO+ 7 217.0334 -0.44
218.0411 C12H6F2NO+ 7 218.0412 -0.49
219.0061 C9H5ClF3N+ 8 219.0057 1.86
222.0119 C11H6ClFNO+ 9 222.0116 1.33
224.0072 C11H5ClF2N+ 7 224.0073 -0.48
226.0476 C11H7F3NO+ 5 226.0474 0.56
232.014 C10H6ClF3N+ 7 232.0135 2.11
235.0033 C11H6ClNO3+ 6 235.0031 1.14
237.0402 C12H6F3NO+ 6 237.0396 2.51
243.0059 C11H5ClF3N+ 6 243.0057 0.81
244.0138 C11H6ClF3N+ 6 244.0135 1.27
246.0319 C13H9ClNO2+ 6 246.0316 1.04
252.0025 C12H5ClF2NO+ 8 252.0022 1.1
254.0411 C15H6F2NO+ 8 254.0412 -0.4
260.0086 C11H6ClF3NO+ 6 260.0085 0.72
269.0293 C12H6F3NO3+ 3 269.0294 -0.4
272.0087 C12H6ClF3NO+ 7 272.0085 0.9
288.0034 C12H6ClF3NO2+ 5 288.0034 0.18
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
53.0022 12433 30
53.0386 14330.3 34
54.0464 7263.5 17
55.0178 11531.2 28
63.0229 77271.7 187
64.0308 20388.3 49
65.0386 411077.5 999
67.0543 2089.3 5
74.0151 11975.8 29
75.0229 81155.1 197
77.0386 3905.2 9
79.0541 4686.1 11
81.0335 44254.1 107
90.0339 5968.4 14
91.0543 343866.6 835
92.0257 45797.8 111
92.062 2529.5 6
93.07 3158.4 7
94.0414 22530.2 54
95.0492 18334.5 44
98.9842 181772.9 441
99.9887 3498.3 8
109.0284 24165.3 58
111.0442 7492 18
116.9949 3152 7
119.0366 5587.6 13
119.0492 2963 7
120.0446 8258.9 20
121.0283 11626.2 28
121.0397 6255.7 15
121.065 4066.6 9
131.0105 4376.1 10
133.9872 4811.1 11
140.0495 22696.3 55
141.9793 3576.6 8
151.0354 19768.9 48
156.0443 9616.1 23
157.0522 12273.6 29
157.9804 10633 25
158.0402 17896.6 43
159.0477 9310.2 22
159.9762 8186.3 19
165.0103 4240.8 10
166.0653 2755.6 6
168.0445 19924.8 48
170.9717 31972.1 77
171.0417 8640.4 20
172.9689 60686 147
174.9643 2409.6 5
175.0185 18766.6 45
178.0465 18295 44
179.9823 16695.3 40
182.0337 8666.3 21
185.0455 6925.1 16
187.0428 6744.6 16
188.0306 11932.3 28
189.0386 29639.5 72
190.0464 20444.6 49
192.0213 10601.7 25
197.993 64435.5 156
198.0527 13651.6 33
203.0133 4607.4 11
206.0413 24349.3 59
208.0372 21678.5 52
209.0447 63126.5 153
216.0257 41925 101
217.0333 3399.9 8
218.0411 8652.7 21
219.0061 6849.4 16
222.0119 5638.5 13
224.0072 5895.5 14
226.0476 12643.9 30
232.014 8621.7 20
235.0033 3949.7 9
237.0402 10242.2 24
243.0059 6574.1 15
244.0138 4877.4 11
246.0319 3850.2 9
252.0025 6778.6 16
254.0411 2866.5 6
260.0086 15297.6 37
269.0293 2658.6 6
272.0087 34304.7 83
288.0034 112397.5 273
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