ACCESSION: MSBNK-Eawag-EQ306156
RECORD_TITLE: Mandipropamid; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3061

CH$NAME: Mandipropamid
CH$NAME: 2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₂₂ClNO₄
CH$EXACT_MASS: 411.12374
CH$SMILES: Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2
CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
CH$LINK: CAS 374726-62-2
CH$LINK: PUBCHEM CID:11292824
CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9467809
CH$LINK: COMPTOX DTXSID4058075

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 456.1224
MS$FOCUSED_ION: PRECURSOR_M/Z 410.1165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-1900000000-378bef9989c32870ad30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0144 C3H2NO- 1 68.0142 2.69
  70.0299 C3H4NO- 1 70.0298 1.47
  82.0299 C4H4NO- 1 82.0298 0.89
  93.0346 C6H5O- 2 93.0346 0.66
  110.0249 C5H4NO2- 1 110.0248 0.89
  111.0008 C6H4Cl- 1 111.0007 0.71
  121.0296 C7H5O2- 2 121.0295 0.88
  134.0374 C8H6O2- 2 134.0373 0.76
  135.0009 C8H4Cl- 1 135.0007 1.55
  150.9957 C8H4ClO- 1 150.9956 0.69
  153.0114 C8H6ClO- 1 153.0113 0.61
  154.9907 C7H4ClO2- 1 154.9905 1.16
  159.0451 C10H7O2- 2 159.0452 -0.46
  204.0224 C11H7ClNO- 2 204.0222 0.96
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.0144 817.5 3
  70.0299 987 4
  82.0299 1480.6 7
  93.0346 70506.5 336
  110.0249 4240.8 20
  111.0008 37135.6 177
  121.0296 209498.6 999
  134.0374 44025.3 209
  135.0009 1585.4 7
  150.9957 13923.8 66
  153.0114 30266.7 144
  154.9907 3808.9 18
  159.0451 1312.7 6
  204.0224 1396.5 6
//