ACCESSION: MSBNK-Eawag_Additional_Specs-ET200404
RECORD_TITLE: PRZ_M323a; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+
DATE: 2016.01.07
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 2004
CH$NAME: PRZ_M323a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H12Cl3NO3
CH$EXACT_MASS: 322.9883
CH$SMILES: CC(=O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3
CH$LINK: INCHIKEY
KOOVZZFZNASYFB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891608
CH$LINK: PUBCHEM
CID:133052765
AC$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 70 (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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$FOCUSED_ION: BASE_PEAK 213.1848
MS$FOCUSED_ION: PRECURSOR_M/Z 323.9956
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 1.99.7
PK$SPLASH: splash10-0pb9-9300000000-b2df7a8f912e0db8148d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.4
55.0542 C4H7+ 1 55.0542 0.06
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.01
67.0542 C5H7+ 1 67.0542 0.05
69.0699 C5H9+ 1 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.37
78.0105 C2H5ClN+ 1 78.0105 -0.3
79.0543 C6H7+ 1 79.0542 1.05
81.0698 C6H9+ 1 81.0699 -0.7
84.0808 C5H10N+ 1 84.0808 0.29
95.0856 C7H11+ 1 95.0855 0.45
100.0393 C4H6NO2+ 1 100.0393 0.25
114.055 C5H8NO2+ 1 114.055 0.4
128.0707 C6H10NO2+ 1 128.0706 0.66
158.9766 C7H5Cl2+ 1 158.9763 1.81
179.9291 C6H3Cl3+ 1 179.9295 -1.91
194.9164 C6H2Cl3O+ 1 194.9166 -0.84
196.9324 C6H4Cl3O+ 1 196.9322 1.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 13165.2 15
55.0542 13303.9 15
56.0495 856951.3 999
57.0573 62901.3 73
67.0542 17592.9 20
69.0699 4052.2 4
70.0651 214658.9 250
78.0105 3046.3 3
79.0543 11631.7 13
81.0698 12217.9 14
84.0808 74775.5 87
95.0856 10975 12
100.0393 437831.7 510
114.055 21752.5 25
128.0707 50037.3 58
158.9766 15798.5 18
179.9291 5652.6 6
194.9164 5436.9 6
196.9324 16386.5 19
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