ACCESSION: MSBNK-Eawag_Additional_Specs-ET201201
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 10; 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 3 structure)
COMMENT: INTERNAL_ID 2012
CH$NAME: PRZ_M382
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H18Cl3N3O3
CH$EXACT_MASS: 381.0414
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N
CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3
CH$LINK: INCHIKEY
LRLDLEGEIWYGJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20891614
CH$LINK: PUBCHEM
CID:133052770
AC$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 10 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 288.2897
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487
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$SPLASH: splash10-014i-0009000000-e2b2b26610f6cd20bd76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0809 C3H10N+ 1 60.0808 1.34
70.0287 C3H4NO+ 1 70.0287 -1.09
74.0964 C4H12N+ 1 74.0964 -0.08
88.0757 C4H10NO+ 2 88.0757 0.61
222.9472 C8H6Cl3O+ 2 222.9479 -2.99
239.9738 C11H6Cl2O2+ 2 239.9739 -0.44
262.1432 C13H18N4O2+ 1 262.1424 3.04
265.9527 C12H4Cl2O3+ 3 265.9532 -1.89
282.0216 C11H15Cl3NO+ 2 282.0214 0.73
291.1212 C14H17N3O4+ 1 291.1214 -0.42
308.0005 C12H13Cl3NO2+ 1 308.0006 -0.42
313.9909 C14H11Cl3NO+ 1 313.9901 2.49
337.027 C13H16Cl3N2O2+ 1 337.0272 -0.61
355.038 C13H18Cl3N2O3+ 1 355.0378 0.61
365.0221 C14H16Cl3N2O3+ 1 365.0221 -0.05
382.0487 C14H19Cl3N3O3+ 1 382.0487 0.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
60.0809 2211.5 1
70.0287 4975.6 3
74.0964 8924.9 5
88.0757 1863.8 1
222.9472 1831 1
239.9738 1782.1 1
262.1432 1573.2 1
265.9527 3163.2 2
282.0216 16063.1 10
291.1212 1593.3 1
308.0005 346610.6 232
313.9909 46035.2 30
337.027 125306.2 84
355.038 2426.6 1
365.0221 1488237.4 999
382.0487 162272.7 108
//
