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MassBank Record: LU038403

Haloxyfop; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU038403
RECORD_TITLE: Haloxyfop; LC-ESI-QFT; MS2; CE: 45; 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 9781
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9778

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14289780.03125
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$SPLASH: splash10-000g-9351000000-c7eff885422655f09b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 2 55.0178 1.23
  65.0386 C5H5+ 1 65.0386 -0.3
  73.0284 C3H5O2+ 2 73.0284 0.31
  91.0543 C7H7+ 2 91.0542 0.5
  92.0256 C6H4O+ 3 92.0257 -0.31
  92.0621 C7H8+ 2 92.0621 0.51
  93.0334 C6H5O+ 3 93.0335 -0.69
  98.9842 CH4ClO3+ 1 98.9843 -1.39
  99.9883 C2H3ClF2+ 1 99.9886 -2.85
  109.0049 C3H6ClO2+ 2 109.0051 -1.48
  109.0649 C7H9O+ 3 109.0648 0.83
  111.0441 C6H7O2+ 4 111.0441 0.48
  116.9948 CH6ClO4+ 2 116.9949 -0.89
  119.0492 C8H7O+ 4 119.0491 0.89
  119.0603 CH10FNO4+ 1 119.0588 12.56
  120.0571 C8H8O+ 4 120.057 1.11
  121.0285 C7H5O2+ 4 121.0284 0.7
  121.065 C8H9O+ 3 121.0648 1.95
  127.0155 C3H8ClO3+ 2 127.0156 -0.84
  128.0188 C4H7ClF2+ 1 128.0199 -8.12
  155.0468 C5H12ClO3+ 2 155.0469 -0.64
  156.0506 C6H11ClF2+ 2 156.0512 -3.64
  170.9719 C6H2ClNO3+ 2 170.9718 0.94
  172.9689 C3H2ClF2NO3+ 3 172.9686 2.1
  181.9978 C6H4ClF3N+ 6 181.9979 -0.31
  197.9928 C6H4ClF3NO+ 7 197.9928 0.17
  220.0137 C9H6ClF3N+ 7 220.0135 0.84
  226.0472 C11H7F3NO+ 6 226.0474 -1.06
  232.0141 C10H6ClF3N+ 7 232.0135 2.31
  235.0598 C13H8F3N+ 5 235.0603 -2.09
  246.0315 C13H9ClNO2+ 6 246.0316 -0.38
  252.0631 C13H9F3NO+ 4 252.0631 -0.04
  254.0417 C15H6F2NO+ 6 254.0412 2.01
  260.0447 C12H10ClF3N+ 7 260.0448 -0.37
  261.0163 C11H7ClF3NO+ 7 261.0163 0.21
  270.0297 C13H8ClF3N+ 5 270.0292 1.75
  272.0086 C12H6ClF3NO+ 7 272.0085 0.57
  288.0035 C12H6ClF3NO2+ 5 288.0034 0.4
  288.0399 C13H10ClF3NO+ 5 288.0398 0.47
  289.0114 C12H7ClF3NO2+ 5 289.0112 0.57
  290.0191 C12H8ClF3NO2+ 5 290.019 0.32
  298.0244 C14H8ClF3NO+ 4 298.0241 0.91
  316.0349 C14H10ClF3NO2+ 2 316.0347 0.75
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0179 4015.6 5
  65.0386 44987.6 64
  73.0284 3333.2 4
  91.0543 692841.4 999
  92.0256 4079.4 5
  92.0621 3003.1 4
  93.0334 7685.8 11
  98.9842 528917.8 762
  99.9883 3310.1 4
  109.0049 3502.4 5
  109.0649 13307.6 19
  111.0441 16834.5 24
  116.9948 9345.5 13
  119.0492 93432.6 134
  119.0603 9146.6 13
  120.0571 12534.3 18
  121.0285 77671.7 111
  121.065 5560.7 8
  127.0155 84080.5 121
  128.0188 18630.6 26
  155.0468 7935.7 11
  156.0506 3679.9 5
  170.9719 41791.1 60
  172.9689 81040.5 116
  181.9978 5457.1 7
  197.9928 14989.1 21
  220.0137 8956.9 12
  226.0472 4777.5 6
  232.0141 11328.2 16
  235.0598 2326.1 3
  246.0315 5306.4 7
  252.0631 10044.2 14
  254.0417 4070.7 5
  260.0447 24375 35
  261.0163 18116.4 26
  270.0297 8777.3 12
  272.0086 191737 276
  288.0035 149434.4 215
  288.0399 190022.7 273
  289.0114 88568.2 127
  290.0191 23026.3 33
  298.0244 7484.6 10
  316.0349 146334 210
//

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