ACCESSION: MSBNK-Eawag_Additional_Specs-ET200403
RECORD_TITLE: PRZ_M323a; LC-ESI-QFT; MS2; CE: 50; 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$SPLASH: splash10-0zfr-6900000000-7c719bc4bf340eada9b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.34
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 -0.19
57.0699 C4H9+ 1 57.0699 0.58
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 0.92
70.0651 C4H8N+ 1 70.0651 -0.22
78.0105 C2H5ClN+ 1 78.0105 0.34
79.0542 C6H7+ 1 79.0542 -0.59
81.0698 C6H9+ 1 81.0699 -1.32
83.0855 C6H11+ 1 83.0855 0.28
84.0808 C5H10N+ 1 84.0808 0.53
85.0886 C5H11N+ 1 85.0886 -0.48
93.0699 C7H9+ 1 93.0699 0.04
95.0855 C7H11+ 1 95.0855 -0.18
100.0393 C4H6NO2+ 1 100.0393 0.35
107.0855 C8H11+ 1 107.0855 0.22
109.1012 C8H13+ 1 109.1012 0.67
114.055 C5H8NO2+ 1 114.055 0.31
128.0706 C6H10NO2+ 1 128.0706 0.27
129.0783 C6H11NO2+ 1 129.0784 -0.7
138.0219 C9H2N2+ 1 138.0212 4.42
158.9761 C7H5Cl2+ 1 158.9763 -1.33
179.9294 C6H3Cl3+ 1 179.9295 -0.3
194.9168 C6H2Cl3O+ 1 194.9166 1
196.9321 C6H4Cl3O+ 1 196.9322 -0.58
222.9478 C8H6Cl3O+ 1 222.9479 -0.2
251.9744 C9H9Cl3NO+ 2 251.9744 0.07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0021 3583.3 2
55.0542 5563.1 3
56.0495 751548.8 534
57.0573 54828.1 38
57.0699 4782.4 3
67.0542 28217.5 20
69.0699 6142.6 4
70.0651 174921.2 124
78.0105 6287.7 4
79.0542 4981.6 3
81.0698 5785.8 4
83.0855 4914.1 3
84.0808 170311.4 121
85.0886 24952.1 17
93.0699 13174.4 9
95.0855 15192 10
100.0393 1405586.9 999
107.0855 6222.8 4
109.1012 3653.4 2
114.055 33564.1 23
128.0706 360955.1 256
129.0783 21339.5 15
138.0219 4349.7 3
158.9761 3063.3 2
179.9294 3663.1 2
194.9168 3774.3 2
196.9321 12281.6 8
222.9478 40328.9 28
251.9744 87749.4 62
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