ACCESSION: MSBNK-Eawag-EQ01124006
RECORD_TITLE: Enoxastrobin; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0uxr-1900000000-8db912666ff15e4fb57e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.71
  75.0229 C6H3+ 1 75.0229 -0.94
  77.0385 C6H5+ 1 77.0386 -0.54
  91.0542 C7H7+ 1 91.0542 -0.08
  101.0386 C8H5+ 1 101.0386 0.17
  102.0464 C8H6+ 1 102.0464 0.04
  103.0543 C8H7+ 1 103.0542 0.66
  115.0542 C9H7+ 1 115.0542 0.06
  116.062 C9H8+ 1 116.0621 -0.18
  117.0699 C9H9+ 1 117.0699 0.42
  119.0491 C8H7O+ 2 119.0491 -0.71
  128.0621 C10H8+ 1 128.0621 0.43
  130.0413 C9H6O+ 2 130.0413 0.05
  131.0493 C9H7O+ 2 131.0491 1.46
  137.0152 C8H6Cl+ 1 137.0153 -0.09
  145.0649 C10H9O+ 2 145.0648 0.7
  146.0729 C10H10O+ 2 146.0726 1.86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 751414.3 22
  75.0229 3267430.8 97
  77.0385 1234454.4 36
  91.0542 5122889.5 152
  101.0386 7152724.5 213
  102.0464 33515048 999
  103.0543 2943504.5 87
  115.0542 14897785 444
  116.062 532792.5 15
  117.0699 6905581.5 205
  119.0491 1915457.5 57
  128.0621 385921.2 11
  130.0413 5213343 155
  131.0493 1284015.1 38
  137.0152 7535753 224
  145.0649 4751581.5 141
  146.0729 670686.8 19
//