ACCESSION: MSBNK-Eawag_Additional_Specs-ET200303
RECORD_TITLE: PRZ_M323b; 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 2003
CH$NAME: PRZ_M323b
CH$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$CHROMATOGRAPHY: RETENTION_TIME 16.1 min
AC$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$FOCUSED_ION: BASE_PEAK 174.1279
MS$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$SPLASH: splash10-00e9-9000000000-9635c6804f822e4bc1f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
55.0542 C4H7+ 1 55.0542 0.06
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 -0.36
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 0.76
59.0491 C3H7O+ 1 59.0491 0.15
67.0542 C5H7+ 1 67.0542 0.05
69.0699 C5H9+ 1 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.37
81.07 C6H9+ 1 81.0699 1.77
82.0652 C5H8N+ 1 82.0651 1.03
83.0855 C6H11+ 1 83.0855 0.28
84.0808 C5H10N+ 1 84.0808 0.29
85.0886 C5H11N+ 1 85.0886 -0.01
100.0394 C4H6NO2+ 1 100.0393 0.55
125.015 C7H6Cl+ 1 125.0153 -2.11
128.0706 C6H10NO2+ 1 128.0706 0.12
158.9763 C7H5Cl2+ 1 158.9763 -0.08
161.9633 C6H4Cl2O+ 2 161.9634 -0.19
179.9293 C6H3Cl3+ 1 179.9295 -1.14
222.948 C8H6Cl3O+ 1 222.9479 0.43
251.9751 C9H9Cl3NO+ 2 251.9744 2.53
280.0057 C11H13Cl3NO+ 1 280.0057 -0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 15397.7 16
55.0542 18035 19
56.0495 449878.8 491
57.0573 21640.3 23
57.0699 28064.1 30
58.0652 4773 5
59.0491 61008.9 66
67.0542 77547.3 84
69.0699 13981.1 15
70.0651 914996.6 999
81.07 5312.7 5
82.0652 12919.9 14
83.0855 5914.2 6
84.0808 758323.4 827
85.0886 195590.9 213
100.0394 16820.5 18
125.015 2870.6 3
128.0706 104344.2 113
158.9763 5429 5
161.9633 4271.2 4
179.9293 4396.3 4
222.948 7490.1 8
251.9751 3830.7 4
280.0057 7342.7 8
//
