ACCESSION: MSBNK-LCSB-LU118505
RECORD_TITLE: Methfuroxam; LC-ESI-QFT; MS2; CE: 75; 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 8759
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8757
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 10174081.375
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: splash10-00kr-8900000000-c40cbc6da1275678697a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.98
53.0386 C4H5+ 1 53.0386 0.53
55.0179 C3H3O+ 1 55.0178 0.54
55.0543 C4H7+ 1 55.0542 0.52
57.0335 C3H5O+ 1 57.0335 0.88
65.0386 C5H5+ 1 65.0386 -0.32
66.0463 C5H6+ 1 66.0464 -0.84
67.0542 C5H7+ 1 67.0542 -0.32
69.0334 C4H5O+ 1 69.0335 -1.18
77.0386 C6H5+ 1 77.0386 0.5
79.0542 C6H7+ 1 79.0542 -0.15
81.0699 C6H9+ 1 81.0699 0.16
83.049 C5H7O+ 1 83.0491 -1.38
83.0855 C6H11+ 1 83.0855 -0.01
91.0543 C7H7+ 1 91.0542 0.52
92.0495 C6H6N+ 1 92.0495 0.06
93.0699 C7H9+ 1 93.0699 0.46
94.0414 C6H6O+ 1 94.0413 0.41
94.0652 C6H8N+ 1 94.0651 0.59
95.0492 C6H7O+ 1 95.0491 0.19
109.0648 C7H9O+ 1 109.0648 0.34
111.0805 C7H11O+ 1 111.0804 0.21
119.0491 C8H7O+ 1 119.0491 -0.56
120.0445 C7H6NO+ 1 120.0444 0.64
124.0759 C7H10NO+ 1 124.0757 1.34
137.0597 C8H9O2+ 1 137.0597 0.17
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 9489.6 3
53.0386 74588.6 27
55.0179 25843.9 9
55.0543 100870.3 37
57.0335 3792.5 1
65.0386 102173.5 37
66.0463 3843.6 1
67.0542 1387863.6 509
69.0334 12938 4
77.0386 17286.4 6
79.0542 85318.7 31
81.0699 180132.7 66
83.049 9352.4 3
83.0855 34064.3 12
91.0543 60362.2 22
92.0495 300670.6 110
93.0699 96410.2 35
94.0414 5453.6 2
94.0652 7741.8 2
95.0492 977970.2 358
109.0648 559310.9 205
111.0805 189254.9 69
119.0491 3155.1 1
120.0445 47701.1 17
124.0759 12144.6 4
137.0597 2722306.5 999
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