ACCESSION: MSBNK-LCSB-LU118503
RECORD_TITLE: Methfuroxam; 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 1185
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8796
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8794
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Methfuroxam
CH$NAME: 2,4,5-trimethyl-N-phenylfuran-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅NO₂
CH$EXACT_MASS: 229.1103
CH$SMILES: CC1=C(C)C(C(=O)NC2=CC=CC=C2)=C(C)O1
CH$IUPAC: InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
CH$LINK: CAS 28730-17-8
CH$LINK: CHEBI 142825
CH$LINK: PUBCHEM CID:34313
CH$LINK: INCHIKEY ZWJNEYVWPYIKMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31609

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 16.865 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 230.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10750904.875
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$SPLASH: splash10-000i-0900000000-8bc4498dd9453a4832ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.32
  55.0178 C3H3O+ 1 55.0178 -0.02
  55.0542 C4H7+ 1 55.0542 -0.17
  67.0542 C5H7+ 1 67.0542 -1.12
  69.0335 C4H5O+ 1 69.0335 0.25
  79.0542 C6H7+ 1 79.0542 -0.35
  81.0699 C6H9+ 1 81.0699 0.35
  83.0492 C5H7O+ 1 83.0491 0.64
  83.0854 C6H11+ 1 83.0855 -0.93
  91.0542 C7H7+ 1 91.0542 -0.41
  92.0495 C6H6N+ 1 92.0495 -0.19
  93.0699 C7H9+ 1 93.0699 0.13
  94.0652 C6H8N+ 1 94.0651 0.99
  95.0491 C6H7O+ 1 95.0491 -0.13
  109.0648 C7H9O+ 1 109.0648 0.2
  111.0804 C7H11O+ 1 111.0804 -0.07
  120.0444 C7H6NO+ 1 120.0444 0.01
  137.0597 C8H9O2+ 1 137.0597 -0.28
  138.0547 C7H8NO2+ 1 138.055 -2
  174.0541 C10H8NO2+ 1 174.055 -4.83
  212.1068 C14H14NO+ 1 212.107 -1.13
  230.1175 C14H16NO2+ 1 230.1176 -0.16
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0386 12738.8 2
  55.0178 11006.2 2
  55.0542 37373.2 7
  67.0542 54829.7 10
  69.0335 11037.2 2
  79.0542 5728.5 1
  81.0699 24332.1 4
  83.0492 7391.7 1
  83.0854 38481.4 7
  91.0542 17222.3 3
  92.0495 168657.2 32
  93.0699 146670.7 28
  94.0652 7842.1 1
  95.0491 139648.1 27
  109.0648 78642.7 15
  111.0804 1641499.5 317
  120.0444 352009.4 68
  137.0597 5157438.5 999
  138.0547 5802.6 1
  174.0541 7552.9 1
  212.1068 8377.3 1
  230.1175 123390.6 23
//