ACCESSION: MSBNK-Eawag-EQ01138408
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-03du-6900000000-74d152c6e8fd8c3b5983
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.59
51.0229 C4H3+ 1 51.0229 -0.12
53.0385 C4H5+ 1 53.0386 -1.01
58.0288 C2H4NO+ 1 58.0287 0.17
63.0229 C5H3+ 1 63.0229 -0.46
64.0307 C5H4+ 1 64.0308 -0.84
65.0385 C5H5+ 1 65.0386 -1.35
75.0231 C6H3+ 1 75.0229 2.94
76.0307 C6H4+ 1 76.0308 -0.56
77.0386 C6H5+ 1 77.0386 0.09
78.0465 C6H6+ 1 78.0464 1.49
87.0231 C7H3+ 1 87.0229 1.83
88.0181 C6H2N+ 1 88.0182 -1.08
89.0386 C7H5+ 1 89.0386 0.14
90.0339 C6H4N+ 1 90.0338 0.28
91.054 C7H7+ 1 91.0542 -2.06
92.0257 C6H4O+ 1 92.0257 0.41
95.0491 C6H7O+ 1 95.0491 0.09
105.0449 C6H5N2+ 1 105.0447 1.27
113.0386 C9H5+ 1 113.0386 0.54
114.034 C8H4N+ 1 114.0338 1.26
115.0542 C9H7+ 1 115.0542 -0.07
116.0499 C8H6N+ 1 116.0495 3.67
126.0467 C10H6+ 1 126.0464 2.07
137.0388 C11H5+ 1 137.0386 1.56
138.0464 C11H6+ 1 138.0464 0.23
139.0542 C11H7+ 1 139.0542 -0.2
140.0495 C10H6N+ 1 140.0495 0.05
164.0497 C12H6N+ 1 164.0495 1.23
166.0652 C12H8N+ 1 166.0651 0.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 5688445 141
51.0229 21403912 532
53.0385 1505318.4 37
58.0288 5797488 144
63.0229 17112480 425
64.0307 4013670.5 99
65.0385 7126025.5 177
75.0231 1058747.6 26
76.0307 4522492 112
77.0386 11008088 273
78.0465 2356966 58
87.0231 4567788 113
88.0181 930904.8 23
89.0386 16998950 422
90.0339 3308818.5 82
91.054 879137.4 21
92.0257 3694655.8 91
95.0491 2140792.5 53
105.0449 2441764.8 60
113.0386 34724600 863
114.034 5286654 131
115.0542 13325806 331
116.0499 3302995.2 82
126.0467 1201219.5 29
137.0388 1827124.8 45
138.0464 3674922.8 91
139.0542 31650378 787
140.0495 40151612 999
164.0497 8708373 216
166.0652 1538465.9 38
//
