ACCESSION: MSBNK-Eawag-EQ01138003
RECORD_TITLE: Mandestrobin; 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 11380

CH$NAME: Mandestrobin
CH$NAME: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₃NO₃
CH$EXACT_MASS: 313.1678
CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC
CH$IUPAC: InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)
CH$LINK: CAS 173662-97-0
CH$LINK: CHEBI 83208
CH$LINK: PUBCHEM CID:10935908
CH$LINK: INCHIKEY PDPWCKVFIFAQIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9111144

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341
AC$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 11.127 min

MS$FOCUSED_ION: BASE_PEAK 314.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1751
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$SPLASH: splash10-02u0-0900000000-3db3b0d72d9a454eb9e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.47
  103.0543 C8H7+ 1 103.0542 0.52
  119.0491 C8H7O+ 1 119.0491 -0.65
  132.0807 C9H10N+ 1 132.0808 -0.49
  134.0968 C9H12N+ 1 134.0964 2.62
  160.0756 C10H10NO+ 1 160.0757 -0.43
  161.0835 C10H11NO+ 1 161.0835 -0.13
  162.0912 C10H12NO+ 1 162.0913 -1.16
  164.1069 C10H14NO+ 1 164.107 -0.29
  192.102 C11H14NO2+ 1 192.1019 0.43
  195.1168 C15H15+ 1 195.1168 -0.11
  208.0878 C15H12O+ 1 208.0883 -2.02
  223.1116 C16H15O+ 1 223.1117 -0.63
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0542 5599976 79
  103.0543 948093.1 13
  119.0491 70573992 999
  132.0807 66366520 939
  134.0968 1837304.5 26
  160.0756 69815856 988
  161.0835 1297891.2 18
  162.0912 1700150.2 24
  164.1069 820151.3 11
  192.102 18001874 254
  195.1168 4097603.8 58
  208.0878 1333867.2 18
  223.1116 6452275 91
//