ACCESSION: MSBNK-Eawag-EQ01124008
RECORD_TITLE: Enoxastrobin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ufr-9800000000-238b01219a81b31d5761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.56
  51.0229 C4H3+ 1 51.0229 -1.01
  52.0308 C4H4+ 1 52.0308 0.19
  53.0385 C4H5+ 1 53.0386 -2.12
  63.0229 C5H3+ 1 63.0229 -0.91
  65.0385 C5H5+ 1 65.0386 -0.62
  74.015 C6H2+ 1 74.0151 -0.78
  75.0229 C6H3+ 1 75.0229 -0.43
  76.0307 C6H4+ 1 76.0308 -0.18
  77.0386 C6H5+ 1 77.0386 0.15
  78.0466 C6H6+ 1 78.0464 3.03
  89.0387 C7H5+ 1 89.0386 1.12
  91.0542 C7H7+ 1 91.0542 -0.08
  95.049 C6H7O+ 1 95.0491 -1.07
  101.0386 C8H5+ 1 101.0386 -0.13
  102.0464 C8H6+ 1 102.0464 -0.33
  103.0543 C8H7+ 1 103.0542 0.66
  110.9995 C6H4Cl+ 1 110.9996 -0.99
  115.0542 C9H7+ 1 115.0542 -0.4
  119.0488 C8H7O+ 1 119.0491 -3.08
  130.0416 C9H6O+ 2 130.0413 2.04
  139.0053 C9HNO+ 1 139.0053 0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.015 1173794.4 37
  51.0229 3499970.5 112
  52.0308 401745.6 12
  53.0385 452317.7 14
  63.0229 825119.4 26
  65.0385 1433658.1 46
  74.015 3200389.2 102
  75.0229 18750390 602
  76.0307 5802440.5 186
  77.0386 2497741.5 80
  78.0466 264248.7 8
  89.0387 1277506.1 41
  91.0542 3288167.2 105
  95.049 533338.7 17
  101.0386 1964823.9 63
  102.0464 31106412 999
  103.0543 4325922 138
  110.9995 317639.6 10
  115.0542 4450373.5 142
  119.0488 256067 8
  130.0416 286043.8 9
  139.0053 310016.8 9
//