MassBank MassBank Search Contents Download

MassBank Record: LU038453

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: LU038453
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 5197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5195

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 NEGATIVE
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 18.614 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 360.0257
MS$FOCUSED_ION: PRECURSOR_M/Z 360.0256
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17015408.99219
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$SPLASH: splash10-0umj-3890000000-9dfbb1ea9cd3003ea5be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 2 69.0346 0.75
  71.0139 C3H3O2- 2 71.0139 0.15
  97.0296 C5H5O2- 3 97.0295 0.49
  108.0217 C6H4O2- 4 108.0217 0.13
  162.0172 C6H3F3NO- 3 162.0172 -0.06
  170.0223 C8H3F3N- 4 170.0223 -0.26
  179.9834 C6H2ClF3N- 3 179.9833 0.22
  184.0205 C11H3FNO- 7 184.0204 0.38
  195.9782 C6H2ClF3NO- 5 195.9782 -0.22
  196.0381 C10H5F3N- 4 196.038 0.48
  197.0218 C10H4F3O- 5 197.022 -1.03
  197.9939 C6H4ClF3NO- 7 197.9939 0.12
  204.0264 C11H4F2NO- 6 204.0266 -0.99
  208.0378 C11H5F3N- 4 208.038 -0.57
  212.0155 C12H3FNO2- 5 212.0153 0.58
  213.072 C14H10FO- 1 213.0721 -0.32
  214.0488 C10H7F3NO- 4 214.0485 1.13
  223.9734 C7H2ClF3NO2- 4 223.9732 1.24
  224.0329 C11H5F3NO- 5 224.0329 0.22
  232.0214 C12H4F2NO2- 5 232.0216 -0.7
  242.0438 C11H7F3NO2- 3 242.0434 1.32
  252.0278 C12H5F3NO2- 5 252.0278 0.19
  253.0356 C12H6F3NO2- 5 253.0356 -0.22
  288.0045 C12H6ClF3NO2- 5 288.0045 0.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  69.0346 7722.4 14
  71.0139 416798.2 762
  97.0296 3190.8 5
  108.0217 166378.5 304
  162.0172 52475 96
  170.0223 11484.5 21
  179.9834 282184.9 516
  184.0205 11622.3 21
  195.9782 281958.5 515
  196.0381 32052.7 58
  197.0218 13703.8 25
  197.9939 47763.9 87
  204.0264 19191.4 35
  208.0378 22949.4 41
  212.0155 2725.3 4
  213.072 6387.4 11
  214.0488 9046.3 16
  223.9734 9550.6 17
  224.0329 82186 150
  232.0214 31791.6 58
  242.0438 15203.3 27
  252.0278 546020.1 999
  253.0356 21428.8 39
  288.0045 216756.8 396
//

system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium