ACCESSION: MSBNK-Eawag-EQ01138005
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-015c-2900000000-12abf3f2495057a34431
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.72
  103.0542 C8H7+ 1 103.0542 0
  105.0698 C8H9+ 1 105.0699 -1.18
  109.0648 C7H9O+ 1 109.0648 0.32
  115.0544 C9H7+ 1 115.0542 1.92
  117.0573 C8H7N+ 1 117.0573 0.01
  118.065 C8H8N+ 1 118.0651 -1.06
  119.0491 C8H7O+ 1 119.0491 -0.27
  131.0727 C9H9N+ 1 131.073 -1.67
  132.0807 C9H10N+ 1 132.0808 -0.49
  134.0969 C9H12N+ 1 134.0964 3.76
  135.0802 C9H11O+ 1 135.0804 -1.52
  145.0522 C9H7NO+ 1 145.0522 -0.18
  147.0684 C9H9NO+ 1 147.0679 3.57
  153.07 C12H9+ 1 153.0699 1
  160.0756 C10H10NO+ 1 160.0757 -0.43
  165.0695 C13H9+ 1 165.0699 -2.12
  180.0936 C14H12+ 1 180.0934 1.31
  208.0885 C15H12O+ 1 208.0883 0.98
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 46556472 569
  103.0542 6409363 78
  105.0698 3697987.8 45
  109.0648 1043365.9 12
  115.0544 1731559.4 21
  117.0573 10278727 125
  118.065 2000521.1 24
  119.0491 81717376 999
  131.0727 3086324.2 37
  132.0807 68053504 831
  134.0969 1730444.6 21
  135.0802 1109311.2 13
  145.0522 866380.4 10
  147.0684 2997526.5 36
  153.07 685587.6 8
  160.0756 11584424 141
  165.0695 1373028.2 16
  180.0936 2217665.2 27
  208.0885 3128435 38
//