ACCESSION: MSBNK-Eawag-EQ01138007
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-00kf-9600000000-c8bbfadc37ab00a6c81e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -1.67
  65.0385 C5H5+ 1 65.0386 -0.64
  77.0385 C6H5+ 1 77.0386 -0.9
  78.0463 C6H6+ 1 78.0464 -1.15
  79.0541 C6H7+ 1 79.0542 -1.67
  89.0387 C7H5+ 1 89.0386 0.83
  90.0463 C7H6+ 1 90.0464 -0.68
  91.0542 C7H7+ 1 91.0542 -0.64
  95.0491 C6H7O+ 1 95.0491 -0.79
  103.0543 C8H7+ 1 103.0542 0.52
  105.0697 C8H9+ 1 105.0699 -1.4
  115.054 C9H7+ 1 115.0542 -2.26
  116.0496 C8H6N+ 1 116.0495 1.23
  117.0572 C8H7N+ 1 117.0573 -0.7
  118.0414 C8H6O+ 1 118.0413 0.73
  118.0649 C8H8N+ 1 118.0651 -1.83
  119.0493 C8H7O+ 1 119.0491 1.27
  130.0654 C9H8N+ 1 130.0651 2.16
  131.0729 C9H9N+ 1 131.073 -0.39
  132.0808 C9H10N+ 1 132.0808 0.32
  165.07 C13H9+ 1 165.0699 0.56
  178.0779 C14H10+ 1 178.0777 1.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0286 1855569.8 18
  65.0385 20896452 213
  77.0385 5419378 55
  78.0463 1203054 12
  79.0541 3262369.8 33
  89.0387 1550966.2 15
  90.0463 5102393.5 52
  91.0542 97716432 999
  95.0491 1094247.4 11
  103.0543 8334794 85
  105.0697 4478535.5 45
  115.054 3530522.8 36
  116.0496 2130040 21
  117.0572 26142312 267
  118.0414 829828.1 8
  118.0649 4860115.5 49
  119.0493 10477069 107
  130.0654 3372412.5 34
  131.0729 12291433 125
  132.0808 12679417 129
  165.07 4671359.5 47
  178.0779 1053211.2 10
//