ACCESSION: MSBNK-Eawag-EQ01138407
RECORD_TITLE: Metominostrobin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-000f-2900000000-3cc9413ef125b16b5bad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.22
51.023 C4H3+ 1 51.0229 0.71
53.0386 C4H5+ 1 53.0386 1.08
58.0288 C2H4NO+ 1 58.0287 1.42
63.023 C5H3+ 1 63.0229 1.35
64.0308 C5H4+ 1 64.0308 0.47
65.0387 C5H5+ 1 65.0386 1.82
76.0307 C6H4+ 1 76.0308 -0.46
77.0386 C6H5+ 1 77.0386 0.58
78.0465 C6H6+ 1 78.0464 1.1
89.0388 C7H5+ 1 89.0386 2.37
90.0335 C6H4N+ 1 90.0338 -3.44
92.0258 C6H4O+ 1 92.0257 1.9
95.0492 C6H7O+ 1 95.0491 0.97
105.0448 C6H5N2+ 1 105.0447 0.76
113.0386 C9H5+ 1 113.0386 -0.14
114.0342 C8H4N+ 1 114.0338 3.6
115.0543 C9H7+ 1 115.0542 0.86
116.0492 C8H6N+ 1 116.0495 -2.12
138.0466 C11H6+ 1 138.0464 1.34
139.0543 C11H7+ 1 139.0542 0.46
140.0496 C10H6N+ 1 140.0495 0.7
164.0498 C12H6N+ 1 164.0495 1.88
166.0652 C12H8N+ 1 166.0651 0.4
167.0734 C12H9N+ 1 167.073 2.88
168.0575 C12H8O+ 1 168.057 3.17
193.0523 C13H7NO+ 1 193.0522 0.63
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.0153 2015212.9 21
51.023 11733126 126
53.0386 3106131.8 33
58.0288 10366478 112
63.023 3146750.8 34
64.0308 2342288 25
65.0387 3549371 38
76.0307 4178250.8 45
77.0386 20025406 216
78.0465 3066330 33
89.0388 5422600 58
90.0335 1613702.8 17
92.0258 4609715.5 49
95.0492 3223739.8 34
105.0448 4834192 52
113.0386 14985111 162
114.0342 1996966.1 21
115.0543 18235444 197
116.0492 5646561 61
138.0466 2528908 27
139.0543 69673552 754
140.0496 92304208 999
164.0498 7904874.5 85
166.0652 7162578 77
167.0734 2375350.5 25
168.0575 1305094.1 14
193.0523 7253413 78
//
