ACCESSION: MSBNK-Eawag_Additional_Specs-ET240401
RECORD_TITLE: PRP_M256; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2404
CH$NAME: PRP_M256
CH$NAME: 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H7Cl2N3O
CH$EXACT_MASS: 254.9966
CH$SMILES: ClC1=CC(Cl)=C(C=C1)C(=O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
CH$LINK: CAS
58905-16-1
CH$LINK: PUBCHEM
CID:739374
CH$LINK: INCHIKEY
XOHMICFWUQPTNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
646288
CH$LINK: COMPTOX
DTXSID50353396
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 331.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0039
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-0a4i-0900000000-66435ab1fb9bf71fc280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.51
70.04 C2H4N3+ 1 70.04 -0.12
71.049 C4H7O+ 1 71.0491 -1.53
79.0541 C6H7+ 1 79.0542 -1.7
82.04 C3H4N3+ 1 82.04 0.79
83.0477 C3H5N3+ 1 83.0478 -1.03
95.0489 C6H7O+ 1 95.0491 -2.32
122.9995 C7H4Cl+ 1 122.9996 -0.69
151.0184 C8H6ClN+ 1 151.0183 0.17
158.9762 C7H5Cl2+ 1 158.9763 -0.35
171.9712 C10HClO+ 2 171.971 0.65
185.987 C8H6Cl2N+ 1 185.9872 -0.71
186.971 C8H5Cl2O+ 1 186.9712 -0.85
228.9929 C9H7Cl2N2O+ 1 228.993 -0.62
256.0036 C10H8Cl2N3O+ 1 256.0039 -1.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
67.0543 1256.2 2
70.04 15846.5 36
71.049 919 2
79.0541 1326.5 3
82.04 1055.2 2
83.0477 1665.3 3
95.0489 1330.3 3
122.9995 2057.4 4
151.0184 24888.7 58
158.9762 427990.2 999
171.9712 3665.3 8
185.987 4100 9
186.971 61456.1 143
228.9929 1696 3
256.0036 35914.2 83
//
