ACCESSION: MSBNK-LCSB-LU118502
RECORD_TITLE: Methfuroxam; LC-ESI-QFT; MS2; CE: 30; 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 8823
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8821
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 9446074
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: splash10-01q0-0920000000-5db50734efc607aaff54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.59
67.054 C5H7+ 1 67.0542 -2.94
69.0334 C4H5O+ 1 69.0335 -0.63
77.0386 C6H5+ 1 77.0386 0.7
81.0698 C6H9+ 1 81.0699 -0.5
83.0855 C6H11+ 1 83.0855 0.08
91.0541 C7H7+ 1 91.0542 -0.99
92.0495 C6H6N+ 1 92.0495 -0.02
93.0699 C7H9+ 1 93.0699 0.54
94.0651 C6H8N+ 1 94.0651 -0.3
95.0491 C6H7O+ 1 95.0491 0.03
109.0648 C7H9O+ 1 109.0648 0.27
111.0804 C7H11O+ 1 111.0804 0.07
120.0444 C7H6NO+ 1 120.0444 0.33
137.0597 C8H9O2+ 1 137.0597 0.17
138.0547 C7H8NO2+ 1 138.055 -1.78
174.0541 C10H8NO2+ 1 174.055 -4.91
188.107 C12H14NO+ 1 188.107 -0.04
212.1069 C14H14NO+ 1 212.107 -0.19
230.1176 C14H16NO2+ 1 230.1176 0.3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0543 8360.4 2
67.054 10818.1 3
69.0334 3785.2 1
77.0386 3782.6 1
81.0698 4867.8 1
83.0855 8966.6 2
91.0541 4000 1
92.0495 34549.3 10
93.0699 55771 16
94.0651 5441.1 1
95.0491 14948.7 4
109.0648 11612.3 3
111.0804 3038441.2 887
120.0444 294176.7 85
137.0597 3418337.2 999
138.0547 5406.5 1
174.0541 9557.9 2
188.107 6526.8 1
212.1069 17892.4 5
230.1176 1923742.9 562
//
