ACCESSION: MSBNK-Eawag-EQ01124003
RECORD_TITLE: Enoxastrobin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000j-0900000000-39ded9f4f94ed70e4fa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0464 C8H6+ 1 102.0464 0.34
  115.0541 C9H7+ 1 115.0542 -1.46
  117.0698 C9H9+ 1 117.0699 -0.69
  137.0152 C8H6Cl+ 1 137.0153 -0.31
  145.0648 C10H9O+ 2 145.0648 -0.03
  146.0723 C10H10O+ 1 146.0726 -2.42
  147.0808 C7H14ClN+ 2 147.0809 -1.13
  173.06 C8H12ClNO+ 2 173.0602 -1.07
  177.0905 C11H13O2+ 1 177.091 -2.81
  178.0418 C10H9ClN+ 2 178.0418 0.08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  102.0464 3300499.2 59
  115.0541 393796.5 7
  117.0698 1187003.9 21
  137.0152 55181792 999
  145.0648 34476960 624
  146.0723 529319.8 9
  147.0808 252633.7 4
  173.06 433527.3 7
  177.0905 752307.2 13
  178.0418 11535765 208
//