ACCESSION: MSBNK-Eawag-EQ317554
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3175

CH$NAME: Propyzamide
CH$NAME: 3,5-bis(chloranyl)-N-(2-methylbut-3-yn-2-yl)benzamide
CH$NAME: Promamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁Cl₂NO
CH$EXACT_MASS: 255.02177
CH$SMILES: Clc1cc(C(=O)NC(C#C)(C)C)cc(Cl)c1
CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
CH$LINK: CAS 23950-58-5
CH$LINK: KEGG C14333
CH$LINK: PUBCHEM CID:32154
CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29822
CH$LINK: COMPTOX DTXSID2020420

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.0312
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0145
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$SPLASH: splash10-0007-0900000000-856bf3872fa37d5dbc54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -1.13
  97.0659 C6H9O- 1 97.0659 0.12
  129.9944 CH6Cl2N3- 2 129.9944 -0.35
  137.0608 C8H9O2- 1 137.0608 0.05
  144.9617 C6H3Cl2- 1 144.9617 -0.27
  145.9894 CH6Cl2N3O- 2 145.9893 0.54
  146.9858 C2H7Cl2NO2- 1 146.9859 -1.1
  148.0052 CH8Cl2N3O- 2 148.005 1.14
  164 CH8Cl2N3O2- 1 163.9999 0.64
  165.9954 C6H8Cl2O- 1 165.9958 -2.04
  171.9859 C8H6Cl2- 1 171.9852 4.22
  176.9989 C9H4ClNO- 1 176.9987 1.02
  186.9723 C8H5Cl2O- 1 186.9723 0.03
  188.9519 C7H3Cl2O2- 1 188.9516 1.54
  189.9965 C8H8Cl2O- 1 189.9958 3.74
  192.022 C10H7ClNO- 1 192.0222 -1.12
  212.9754 C9H5Cl2NO- 1 212.9754 0.2
  227.9989 C10H8Cl2NO- 1 227.9988 0.38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0396 1802.4 3
  97.0659 20507.6 39
  129.9944 3504.6 6
  137.0608 2834.6 5
  144.9617 525207.3 999
  145.9894 206856.1 393
  146.9858 109852.2 208
  148.0052 9389.4 17
  164 38732.6 73
  165.9954 2120.9 4
  171.9859 45986.8 87
  176.9989 3496.5 6
  186.9723 50303.5 95
  188.9519 17131.3 32
  189.9965 28135.4 53
  192.022 1605.5 3
  212.9754 25458.1 48
  227.9989 43359.2 82
//