ACCESSION: MSBNK-Eawag-EQ01138409
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11384
CH$NAME: Metominostrobin
CH$NAME: N-methyl-2-(2-phenoxyphenyl)-2-methoxyiminoacetamide
CH$NAME: 2-methoxyimino-N-methyl-2-(2-phenoxyphenyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H16N2O3
CH$EXACT_MASS: 284.1161
CH$SMILES: CNC(=O)C(=NOC)C1=CC=CC=C1OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)
CH$LINK: CAS
133408-51-2
CH$LINK: PUBCHEM
CID:86403
CH$LINK: INCHIKEY
HIIRDDUVRXCDBN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26563468
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.515 min
MS$FOCUSED_ION: BASE_PEAK 285.1232
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0iki-9400000000-4646c6535cb2a14a9b0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.44
51.0229 C4H3+ 1 51.0229 -0.64
53.0386 C4H5+ 1 53.0386 0.5
58.0289 C2H4NO+ 1 58.0287 3
63.0229 C5H3+ 1 63.0229 0.02
64.0183 C4H2N+ 1 64.0182 1.59
64.0307 C5H4+ 1 64.0308 -0.72
65.0386 C5H5+ 1 65.0386 0.41
75.023 C6H3+ 1 75.0229 1.31
76.0307 C6H4+ 1 76.0308 -0.16
77.0387 C6H5+ 1 77.0386 1.37
87.023 C7H3+ 1 87.0229 0.34
88.0185 C6H2N+ 1 88.0182 3.6
88.0305 C7H4+ 1 88.0308 -3.28
89.0386 C7H5+ 1 89.0386 0.31
92.0261 C6H4O+ 1 92.0257 4.72
95.0493 C6H7O+ 1 95.0491 1.94
105.0448 C6H5N2+ 1 105.0447 0.69
113.0386 C9H5+ 1 113.0386 0.47
114.034 C8H4N+ 1 114.0338 1.59
115.0543 C9H7+ 1 115.0542 0.92
137.0387 C11H5+ 1 137.0386 0.78
138.0466 C11H6+ 1 138.0464 1.45
139.0542 C11H7+ 1 139.0542 -0.52
140.0495 C10H6N+ 1 140.0495 0.05
164.0496 C12H6N+ 1 164.0495 0.76
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 7832368.5 228
51.0229 23426870 683
53.0386 1043016.4 30
58.0289 2189605.5 63
63.0229 34229352 999
64.0183 1899531.4 55
64.0307 3891022.5 113
65.0386 7192824.5 209
75.023 1746119.2 50
76.0307 3934708.5 114
77.0387 5581603 162
87.023 9068807 264
88.0185 2739521.8 79
88.0305 852917.4 24
89.0386 19827602 578
92.0261 1101439.5 32
95.0493 1167733.5 34
105.0448 1563101 45
113.0386 22195010 647
114.034 5948443 173
115.0543 5209156 152
137.0387 2995064.2 87
138.0466 2947888.8 86
139.0542 10233891 298
140.0495 9713653 283
164.0496 5010360 146
//
