ACCESSION: MSBNK-LCSB-LU035703
RECORD_TITLE: Flamprop-isopropyl; LC-ESI-QFT; MS2; CE: 45; 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 357
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 9719
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9718
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Flamprop-isopropyl
CH$NAME: propan-2-yl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₉ClFNO₃
CH$EXACT_MASS: 363.1037
CH$SMILES: CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1
CH$IUPAC: InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3
CH$LINK: CAS 63782-90-1
CH$LINK: PUBCHEM CID:40520
CH$LINK: INCHIKEY IKVXBIIHQGXQRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37022

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 18.490 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 364.111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13386603.875
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$SPLASH: splash10-0a4i-1900000000-f5d1e5c71061f61e4e0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.87
  51.0229 C4H3+ 1 51.0229 -1.46
  53.0386 C4H5+ 1 53.0386 0.6
  77.0385 C6H5+ 1 77.0386 -1.28
  81.0335 C5H5O+ 3 81.0335 0.23
  94.0414 C6H6O+ 3 94.0413 0.8
  95.0492 C6H7O+ 3 95.0491 0.26
  105.0335 C7H5O+ 3 105.0335 0.41
  172.0323 C8H8ClFN+ 3 172.0324 -0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50.0151 2725.6 1
  51.0229 4100.6 1
  53.0386 58603.9 25
  77.0385 24530.2 10
  81.0335 6341.5 2
  94.0414 7872.8 3
  95.0492 169264 73
  105.0335 2305062 999
  172.0323 24235.7 10
//