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MassBank Record: LU038405

Haloxyfop; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU038405
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 9756
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9751

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 6180852.53125
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$SPLASH: splash10-00kf-9350000000-fd42c7a6c763056a7de3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 2 53.0022 2.13
  53.0386 C4H5+ 1 53.0386 0.17
  54.0465 C4H6+ 1 54.0464 2.15
  55.0179 C3H3O+ 2 55.0178 0.68
  63.0229 C5H3+ 1 63.0229 -0.1
  64.0308 C5H4+ 1 64.0308 0
  65.0386 C5H5+ 1 65.0386 -0.3
  67.0543 C5H7+ 1 67.0542 0.72
  73.0284 C3H5O2+ 2 73.0284 -0.21
  74.015 C6H2+ 1 74.0151 -0.97
  75.0229 C6H3+ 1 75.0229 -0.25
  77.0386 C6H5+ 2 77.0386 0.41
  79.0543 C6H7+ 2 79.0542 0.59
  81.0335 C5H5O+ 3 81.0335 0.14
  90.0338 C6H4N+ 2 90.0338 0.09
  91.0542 C7H7+ 2 91.0542 0.16
  92.0257 C6H4O+ 3 92.0257 0.27
  92.062 C7H8+ 2 92.0621 -0.65
  93.0335 C6H5O+ 3 93.0335 0.62
  93.0699 C7H9+ 2 93.0699 0.78
  94.0413 C6H6O+ 3 94.0413 -0.34
  95.0493 C6H7O+ 3 95.0491 1.63
  98.9842 CH4ClO3+ 1 98.9843 -1.62
  109.0284 C6H5O2+ 4 109.0284 0.07
  109.065 C7H9O+ 3 109.0648 1.67
  111.0441 C6H7O2+ 4 111.0441 0.21
  119.0368 C7H5NO+ 2 119.0366 1.94
  119.0491 C8H7O+ 4 119.0491 -0.46
  120.0444 C7H6NO+ 2 120.0444 0.43
  120.0572 C8H8O+ 4 120.057 1.68
  121.0284 C7H5O2+ 4 121.0284 -0.06
  121.0397 C5H10ClO+ 1 121.0415 -14.44
  121.0648 C8H9O+ 3 121.0648 0.44
  131.0105 C2H8ClO4+ 2 131.0106 -0.48
  133.9873 C6NO3+ 2 133.9873 -0.06
  140.0497 C10H6N+ 5 140.0495 1.72
  141.9791 C4H2ClF3+ 1 141.9792 -0.46
  151.0356 C9H5F2+ 4 151.0354 1.55
  156.0446 C10H6NO+ 4 156.0444 1.09
  157.0522 C10H7NO+ 4 157.0522 0.03
  157.9804 C6H2ClFNO+ 6 157.9803 0.52
  158.0401 C10H5FN+ 6 158.0401 0.32
  159.0479 C10H6FN+ 6 159.0479 0.24
  159.976 C6HClF2N+ 3 159.976 -0.23
  165.0097 C9H6ClO+ 2 165.0102 -2.77
  166.0653 C12H8N+ 4 166.0651 1.04
  168.0443 C11H6NO+ 5 168.0444 -0.24
  170.9717 C6H2ClNO3+ 3 170.9718 -0.31
  171.0413 C9H6F3+ 3 171.0416 -1.74
  172.9689 C3H2ClF2NO3+ 3 172.9686 1.84
  174.9638 C3HClF3NO2+ 2 174.9642 -2.79
  175.0183 C10H6ClN+ 7 175.0183 -0.31
  178.0461 C10H6F2N+ 6 178.0463 -1.24
  179.9823 C6H2ClF3N+ 3 179.9822 0.41
  181.9981 C6H4ClF3N+ 5 181.9979 1.03
  182.0338 C10H5F3+ 4 182.0338 0.05
  185.0453 C5H12ClNO4+ 3 185.0449 2.23
  187.0428 C11H6FNO+ 7 187.0428 -0.11
  188.0308 C11H4F2N+ 5 188.0306 1.04
  189.0381 C11H5F2N+ 6 189.0385 -1.77
  190.0464 C11H6F2N+ 6 190.0463 0.43
  192.0209 C10H7ClNO+ 8 192.0211 -1.04
  197.9929 C6H4ClF3NO+ 7 197.9928 0.71
  198.0525 C10H7F3N+ 4 198.0525 0.17
  199.0368 C7H9ClF3N+ 6 199.037 -0.92
  203.0132 C11H6ClNO+ 8 203.0132 -0.12
  206.0415 C11H6F2NO+ 6 206.0412 1.63
  208.0372 C7H11ClNO4+ 5 208.0371 0.66
  209.0448 C11H6F3N+ 5 209.0447 0.36
  216.0256 C12H4F2NO+ 6 216.0255 0.1
  217.0335 C12H5F2NO+ 6 217.0334 0.4
  218.0408 C12H6F2NO+ 7 218.0412 -2.02
  219.006 C9H5ClF3N+ 7 219.0057 1.09
  222.0117 C11H6ClFNO+ 9 222.0116 0.16
  224.0073 C11H5ClF2N+ 7 224.0073 -0.01
  226.0476 C11H7F3NO+ 5 226.0474 0.69
  232.0135 C10H6ClF3N+ 6 232.0135 -0.06
  235.0032 C11H6ClNO3+ 6 235.0031 0.36
  235.0601 C13H8F3N+ 4 235.0603 -0.86
  237.0399 C12H6F3NO+ 6 237.0396 1.23
  243.0058 C11H5ClF3N+ 6 243.0057 0.19
  244.0134 C11H6ClF3N+ 5 244.0135 -0.61
  245.0212 C11H7ClF3N+ 6 245.0214 -0.64
  246.0312 C13H9ClNO2+ 6 246.0316 -1.62
  252.0021 C12H5ClF2NO+ 9 252.0022 -0.35
  252.0633 C13H9F3NO+ 4 252.0631 1.04
  254.042 C12H7F3NO2+ 6 254.0423 -1.23
  260.0084 C11H6ClF3NO+ 7 260.0085 -0.1
  261.0167 C11H7ClF3NO+ 6 261.0163 1.62
  269.0296 C12H6F3NO3+ 3 269.0294 0.62
  272.0085 C12H6ClF3NO+ 7 272.0085 0.12
  288.0034 C12H6ClF3NO2+ 5 288.0034 0.18
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  53.0023 4462.5 8
  53.0386 6709 13
  54.0465 2102.9 4
  55.0179 8875.8 17
  63.0229 23140.3 45
  64.0308 7852.9 15
  65.0386 285434.5 564
  67.0543 2078.1 4
  73.0284 3492.8 6
  74.015 4507.4 8
  75.0229 39817.6 78
  77.0386 2608.1 5
  79.0543 3355.3 6
  81.0335 18931.1 37
  90.0338 4973 9
  91.0542 505537.7 999
  92.0257 40732.5 80
  92.062 5445.7 10
  93.0335 1993.4 3
  93.0699 2805.4 5
  94.0413 16432.9 32
  95.0493 10490 20
  98.9842 172548.6 340
  109.0284 27700.4 54
  109.065 3742.4 7
  111.0441 7705 15
  119.0368 5145.9 10
  119.0491 10709.4 21
  120.0444 5014 9
  120.0572 5440 10
  121.0284 20837.7 41
  121.0397 5252.7 10
  121.0648 4572.9 9
  131.0105 2756.1 5
  133.9873 2852.6 5
  140.0497 7041.1 13
  141.9791 3121.8 6
  151.0356 2684.8 5
  156.0446 3723.2 7
  157.0522 4498.4 8
  157.9804 2779.7 5
  158.0401 8112.8 16
  159.0479 3232.1 6
  159.976 2546.9 5
  165.0097 2124 4
  166.0653 2736.1 5
  168.0443 8647 17
  170.9717 35033.8 69
  171.0413 3660 7
  172.9689 57325.2 113
  174.9638 2594.9 5
  175.0183 15130.5 29
  178.0461 9275.3 18
  179.9823 9158.3 18
  181.9981 3215.6 6
  182.0338 3810.7 7
  185.0453 4525.6 8
  187.0428 4576.9 9
  188.0308 3492 6
  189.0381 12166.5 24
  190.0464 7712.5 15
  192.0209 13963.2 27
  197.9929 54140.3 106
  198.0525 7053.6 13
  199.0368 20963.7 41
  203.0132 8564.3 16
  206.0415 22375.7 44
  208.0372 10310.2 20
  209.0448 89072.3 176
  216.0256 54544.3 107
  217.0335 4910.1 9
  218.0408 7137.5 14
  219.006 7739.7 15
  222.0117 4722.1 9
  224.0073 6729.1 13
  226.0476 35833.1 70
  232.0135 14119.9 27
  235.0032 3641.8 7
  235.0601 5019.4 9
  237.0399 24959.1 49
  243.0058 5441.9 10
  244.0134 4776.9 9
  245.0212 6782.3 13
  246.0312 4249.6 8
  252.0021 12762.2 25
  252.0633 3074.6 6
  254.042 10411.4 20
  260.0084 6067.8 11
  261.0167 7049.5 13
  269.0296 6212.6 12
  272.0085 122280.8 241
  288.0034 205322.4 405
//

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