ACCESSION: MSBNK-Eawag-EQ01124007
RECORD_TITLE: Enoxastrobin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0udi-3900000000-896ae520e932bbbe1b8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.34
  51.023 C4H3+ 1 51.0229 0.71
  53.0385 C4H5+ 1 53.0386 -1.18
  65.0386 C5H5+ 1 65.0386 0.55
  74.0152 C6H2+ 1 74.0151 1.49
  75.0229 C6H3+ 1 75.0229 -0.22
  76.0308 C6H4+ 1 76.0308 0.32
  77.0386 C6H5+ 1 77.0386 -0.14
  89.0387 C7H5+ 1 89.0386 0.86
  91.0542 C7H7+ 1 91.0542 -0.24
  101.0386 C8H5+ 1 101.0386 0.02
  102.0464 C8H6+ 1 102.0464 -0.18
  103.0542 C8H7+ 1 103.0542 0.22
  111 C6H4Cl+ 1 110.9996 3.41
  115.0542 C9H7+ 1 115.0542 -0.2
  116.0621 C9H8+ 1 116.0621 0.01
  117.0701 C9H9+ 1 117.0699 1.79
  119.0494 C8H7O+ 2 119.0491 2.24
  128.0622 C10H8+ 1 128.0621 1.15
  130.0413 C9H6O+ 2 130.0413 -0.31
  131.0494 C9H7O+ 2 131.0491 1.8
  137.0151 C8H6Cl+ 1 137.0153 -0.87
  139.0057 C9HNO+ 1 139.0053 3.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0152 354584.3 7
  51.023 1970705.2 42
  53.0385 179538.1 3
  65.0386 709417.4 15
  74.0152 826989.9 17
  75.0229 16352967 352
  76.0308 2049027.4 44
  77.0386 1772742.8 38
  89.0387 845790.9 18
  91.0542 6287923.5 135
  101.0386 7213362.5 155
  102.0464 46339464 999
  103.0542 6443050 138
  111 153478.7 3
  115.0542 11658447 251
  116.0621 612991.9 13
  117.0701 1418791.2 30
  119.0494 1150429.9 24
  128.0622 696534.9 15
  130.0413 2295554 49
  131.0494 858020.9 18
  137.0151 606501.8 13
  139.0057 549994.9 11
//