ACCESSION: MSBNK-LCSB-LU118506
RECORD_TITLE: Methfuroxam; LC-ESI-QFT; MS2; CE: 90; 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 8765
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8763
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8913438.625
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: splash10-014i-9300000000-5757214abfda5e0badc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.64
53.0022 C3HO+ 1 53.0022 0.11
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.4
55.0543 C4H7+ 1 55.0542 0.59
65.0386 C5H5+ 1 65.0386 -0.08
66.0465 C5H6+ 1 66.0464 1.47
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 0.36
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 0.14
81.0699 C6H9+ 1 81.0699 0.44
83.0492 C5H7O+ 1 83.0491 0.64
83.0855 C6H11+ 1 83.0855 -0.38
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.39
93.07 C7H9+ 1 93.0699 0.95
94.0413 C6H6O+ 1 94.0413 -0.08
94.0651 C6H8N+ 1 94.0651 -0.63
95.0492 C6H7O+ 1 95.0491 0.35
109.0649 C7H9O+ 1 109.0648 0.55
111.0805 C7H11O+ 1 111.0804 0.21
120.0444 C7H6NO+ 1 120.0444 0.14
124.0758 C7H10NO+ 1 124.0757 0.98
137.0598 C8H9O2+ 1 137.0597 0.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0152 4413.1 2
53.0022 16752.7 9
53.0386 93382.7 51
55.0179 15213 8
55.0543 81819 45
65.0386 191208.7 105
66.0465 4904.8 2
67.0542 1816299.9 999
69.0335 7949.6 4
77.0386 26377 14
79.0542 126292.6 69
81.0699 169566.2 93
83.0492 5477.3 3
83.0855 16351.4 8
91.0542 46776.2 25
92.0495 207274 114
93.07 39904.4 21
94.0413 8462.7 4
94.0651 4991.1 2
95.0492 710598.1 390
109.0649 362146.7 199
111.0805 42843.1 23
120.0444 7747.9 4
124.0758 8801.3 4
137.0598 877429.1 482
//
