ACCESSION: MSBNK-Eawag-EQ01124009
RECORD_TITLE: Enoxastrobin; 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 11240

CH$NAME: Enoxastrobin
CH$NAME: methyl 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₂ClNO₄
CH$EXACT_MASS: 399.1237
CH$SMILES: CC(=NOCC1=CC=CC=C1C(=COC)C(=O)OC)C=CC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3
CH$LINK: PUBCHEM CID:73770766
CH$LINK: INCHIKEY VMNULHCTRPXWFJ-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-429
AC$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 13.142 min

MS$FOCUSED_ION: BASE_PEAK 400.1307
MS$FOCUSED_ION: PRECURSOR_M/Z 400.131
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$SPLASH: splash10-0ufr-9300000000-70fe5914315ee163c2d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.34
  51.0229 C4H3+ 1 51.0229 -0.11
  52.0308 C4H4+ 1 52.0308 1.58
  53.0387 C4H5+ 1 53.0386 1.77
  63.0229 C5H3+ 1 63.0229 0
  65.0385 C5H5+ 1 65.0386 -0.85
  74.0151 C6H2+ 1 74.0151 0.04
  75.0229 C6H3+ 1 75.0229 -0.12
  76.0307 C6H4+ 1 76.0308 -0.18
  77.0386 C6H5+ 1 77.0386 -0.34
  78.0463 C6H6+ 1 78.0464 -1.08
  89.0386 C7H5+ 1 89.0386 0.09
  91.0542 C7H7+ 1 91.0542 0.09
  95.0493 C6H7O+ 2 95.0491 1.58
  101.0387 C8H5+ 1 101.0386 1.38
  102.0464 C8H6+ 1 102.0464 -0.11
  103.0543 C8H7+ 1 103.0542 0.88
  115.0543 C9H7+ 1 115.0542 0.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0151 3597629.2 221
  51.0229 3454548.2 212
  52.0308 829778.4 50
  53.0387 674225.2 41
  63.0229 2222676.2 136
  65.0385 2156620.5 132
  74.0151 6372659 391
  75.0229 12424951 763
  76.0307 8387702 515
  77.0386 2530711 155
  78.0463 467439.8 28
  89.0386 1141452.2 70
  91.0542 1834845.5 112
  95.0493 997669.9 61
  101.0387 236650.4 14
  102.0464 16255784 999
  103.0543 1983952.9 121
  115.0543 1795629.5 110
//