ACCESSION: MSBNK-Eawag-EQ01138009
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014l-9100000000-1e0324eba9bad928b98e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.47
  51.0229 C4H3+ 1 51.0229 -0.34
  53.0387 C4H5+ 1 53.0386 1.44
  58.0289 C2H4NO+ 1 58.0287 2.08
  63.0228 C5H3+ 1 63.0229 -1.49
  65.0385 C5H5+ 1 65.0386 -0.76
  77.0386 C6H5+ 1 77.0386 -0.01
  78.0464 C6H6+ 1 78.0464 0.22
  79.0541 C6H7+ 1 79.0542 -1.18
  89.0385 C7H5+ 1 89.0386 -1.32
  90.0464 C7H6+ 1 90.0464 -0.09
  91.0541 C7H7+ 1 91.0542 -0.97
  95.0494 C6H7O+ 1 95.0491 2.74
  103.054 C8H7+ 1 103.0542 -1.92
  115.0543 C9H7+ 1 115.0542 0.86
  116.0494 C8H6N+ 1 116.0495 -0.8
  117.0572 C8H7N+ 1 117.0573 -0.9
  118.0653 C8H8N+ 1 118.0651 1.4
  130.0651 C9H8N+ 1 130.0651 -0.42
  131.0728 C9H9N+ 1 131.073 -1.21
  165.0701 C13H9+ 1 165.0699 1.12
  178.0778 C14H10+ 1 178.0777 0.43
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0152 846212.8 22
  51.0229 5524005.5 145
  53.0387 1730800.8 45
  58.0289 1990530.8 52
  63.0228 4055002.8 106
  65.0385 37870460 999
  77.0386 6180580.5 163
  78.0464 1794409.4 47
  79.0541 866223.1 22
  89.0385 13153594 346
  90.0464 8847986 233
  91.0541 20413562 538
  95.0494 1877840.8 49
  103.054 2519985.5 66
  115.0543 1824240.4 48
  116.0494 3872980.2 102
  117.0572 5946141.5 156
  118.0653 1240487.6 32
  130.0651 2588841 68
  131.0728 1593159.1 42
  165.0701 1488694.5 39
  178.0778 619812.8 16
//