ACCESSION: MSBNK-Eawag-EQ317506
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 90; 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 POSITIVE
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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.0295
MS$FOCUSED_ION: PRECURSOR_M/Z 256.029
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$SPLASH: splash10-00di-1900000000-a3457b7b0e1be9179cc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0025 ClH4N+ 1 53.0027 -3.55
  57.0701 C4H9+ 1 57.0699 3.21
  62.9633 CClO+ 1 62.9632 1.77
  65.0387 C5H5+ 1 65.0386 2.05
  67.0543 C5H7+ 1 67.0542 1.84
  67.9894 C3O2+ 1 67.9893 1.31
  74.0151 C6H2+ 1 74.0151 -0.16
  75.0229 C6H3+ 1 75.0229 -1.02
  84.984 C4H2Cl+ 1 84.984 0.77
  86.9633 C3ClO+ 1 86.9632 0.59
  86.9996 C4H4Cl+ 1 86.9996 -0.51
  98.9997 C5H4Cl+ 1 98.9996 1.27
  108.984 C6H2Cl+ 1 108.984 0.88
  109.9918 C6H3Cl+ 1 109.9918 0.1
  110.9997 C6H4Cl+ 1 110.9996 0.77
  112.9789 C5H2ClO+ 2 112.9789 0.72
  113.9868 C5H3ClO+ 2 113.9867 1.19
  120.9608 C4H3Cl2+ 1 120.9606 1.14
  126.9946 C6H4ClO+ 2 126.9945 0.56
  128.0024 C6H5ClO+ 2 128.0023 0.44
  129.0103 C6H6ClO+ 2 129.0102 0.86
  139.0058 C9HNO+ 1 139.0053 3.78
  144.9607 C6H3Cl2+ 1 144.9606 0.81
  145.0051 C3H9Cl2NO+ 1 145.0056 -3.18
  146.9763 C6H5Cl2+ 1 146.9763 0.33
  148.9558 C5H3Cl2O+ 1 148.9555 1.57
  162.9712 C6H5Cl2O+ 1 162.9712 0.33
  171.9718 C7H4Cl2N+ 2 171.9715 1.33
  172.956 C7H3Cl2O+ 1 172.9555 2.74
  172.9668 C9ClNO+ 1 172.9663 3.11
  173.9639 C7H4Cl2O+ 1 173.9634 3.15
  189.9825 C7H6Cl2NO+ 1 189.9821 2.08
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0025 697754.8 11
  57.0701 60390.2 1
  62.9633 451168.6 7
  65.0387 6004387.7 102
  67.0543 4677731.1 80
  67.9894 320241.5 5
  74.0151 1570548.8 26
  75.0229 518425.8 8
  84.984 3825823.6 65
  86.9633 4538589 77
  86.9996 258747.3 4
  98.9997 252129.1 4
  108.984 13832754.1 237
  109.9918 252320.9 4
  110.9997 413764.4 7
  112.9789 653394.6 11
  113.9868 107498.9 1
  120.9608 1605987.3 27
  126.9946 2669482.9 45
  128.0024 2636411.1 45
  129.0103 1128907.3 19
  139.0058 3457827.9 59
  144.9607 7506828.8 128
  145.0051 585610.2 10
  146.9763 445004.1 7
  148.9558 94110.3 1
  162.9712 7162023.8 122
  171.9718 981988.6 16
  172.956 14878151.9 255
  172.9668 58257444.8 999
  173.9639 280894 4
  189.9825 104407.8 1
//