ACCESSION: MSBNK-Eawag-EQ317505
RECORD_TITLE: Propyzamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1900000000-5efd708fce57cff6ed78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0025 ClH4N+ 2 53.0027 -4.31
62.9634 CClO+ 1 62.9632 2.24
65.0387 C5H5+ 1 65.0386 2.05
67.0543 C5H7+ 1 67.0542 1.54
67.9894 C3O2+ 1 67.9893 1.76
74.0152 C6H2+ 1 74.0151 0.93
75.0228 C6H3+ 1 75.0229 -1.29
84.984 C4H2Cl+ 1 84.984 0.54
86.9633 C3ClO+ 2 86.9632 0.82
86.9996 C4H4Cl+ 1 86.9996 0.3
98.9997 C5H4Cl+ 1 98.9996 0.46
108.984 C6H2Cl+ 1 108.984 0.51
109.9915 C6H3Cl+ 1 109.9918 -2.54
110.9997 C6H4Cl+ 1 110.9996 0.5
112.9789 C5H2ClO+ 2 112.9789 0.36
113.9867 C5H3ClO+ 2 113.9867 0.23
120.9607 C4H3Cl2+ 1 120.9606 0.73
126.9946 C6H4ClO+ 2 126.9945 0.4
128.0024 C6H5ClO+ 2 128.0023 0.75
129.0102 C6H6ClO+ 2 129.0102 0.24
139.0058 C9HNO+ 1 139.0053 3.78
144.9607 C6H3Cl2+ 1 144.9606 0.81
145.0052 C3H9Cl2NO+ 1 145.0056 -2.21
146.9763 C6H5Cl2+ 1 146.9763 0.26
148.9556 C5H3Cl2O+ 1 148.9555 0.43
162.9712 C6H5Cl2O+ 1 162.9712 0.14
171.9717 C7H4Cl2N+ 2 171.9715 1.04
172.956 C7H3Cl2O+ 1 172.9555 2.33
172.9666 C9ClNO+ 1 172.9663 1.78
173.9638 C7H4Cl2O+ 1 173.9634 2.18
189.9822 C7H6Cl2NO+ 1 189.9821 0.55
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0025 549569.7 10
62.9634 473403.8 8
65.0387 8145689.7 153
67.0543 9959756.6 187
67.9894 136388.7 2
74.0152 360437.3 6
75.0228 75697.6 1
84.984 3346145 63
86.9633 1432879.4 27
86.9996 99707.3 1
98.9997 85546.8 1
108.984 4097897.9 77
109.9915 119789.1 2
110.9997 331097.7 6
112.9789 768118.6 14
113.9867 130088.3 2
120.9607 1572642.6 29
126.9946 2383816.1 44
128.0024 2682049.8 50
129.0102 1026580.1 19
139.0058 2980532.3 56
144.9607 4048288.1 76
145.0052 462777 8
146.9763 2567803.7 48
148.9556 138551.8 2
162.9712 7695955.1 145
171.9717 1326638 25
172.956 50412036.2 950
172.9666 53009724.2 999
173.9638 408346.9 7
189.9822 2245554.9 42
//
