ACCESSION: MSBNK-Eawag-EQ01138004
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0159-0900000000-f3879a77366534776bf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.22
  103.0542 C8H7+ 1 103.0542 -0.59
  105.07 C8H9+ 1 105.0699 1.29
  117.0574 C8H7N+ 1 117.0573 0.73
  119.0491 C8H7O+ 1 119.0491 -0.59
  131.0734 C9H9N+ 1 131.073 3.1
  132.0807 C9H10N+ 1 132.0808 -0.26
  134.0963 C9H12N+ 1 134.0964 -1.02
  135.0804 C9H11O+ 1 135.0804 0.06
  147.0683 C9H9NO+ 1 147.0679 2.84
  160.0757 C10H10NO+ 1 160.0757 -0.24
  161.0836 C10H11NO+ 1 161.0835 0.34
  180.0942 C14H12+ 1 180.0934 4.78
  192.1016 C11H14NO2+ 1 192.1019 -1.4
  195.1165 C15H15+ 1 195.1168 -1.91
  208.0878 C15H12O+ 1 208.0883 -2.17
  223.1111 C16H15O+ 1 223.1117 -2.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0542 18266474 214
  103.0542 3502509.5 41
  105.07 1269754.5 14
  117.0574 1697519.2 19
  119.0491 85092248 999
  131.0734 1119293.9 13
  132.0807 67972088 798
  134.0963 2517552.8 29
  135.0804 1410092.5 16
  147.0683 1380897.5 16
  160.0757 25963212 304
  161.0836 1298391.6 15
  180.0942 1343029.6 15
  192.1016 2018352.2 23
  195.1165 2766430 32
  208.0878 2511715.8 29
  223.1111 662389.6 7
//