ACCESSION: MSBNK-Eawag_Additional_Specs-ET200601
RECORD_TITLE: PRZ_M392a; LC-ESI-QFT; MS2; CE: 20; 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 2006
CH$NAME: PRZ_M392a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16Cl3N3O3
CH$EXACT_MASS: 391.0257
CH$SMILES: CC(O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-10(22)8-20(15(23)21-3-2-19-9-21)4-5-24-14-12(17)6-11(16)7-13(14)18/h2-3,6-7,9-10,22H,4-5,8H2,1H3
CH$LINK: INCHIKEY
YXJSNOWMOJFNPG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80891610
CH$LINK: PUBCHEM
CID:133052767
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 13.9 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 392.033
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$SPLASH: splash10-014i-9600000000-015d371cb97ad8fcb37d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0811 C3H10N+ 1 60.0808 4.64
65.0387 C5H5+ 1 65.0386 1.93
69.0448 C3H5N2+ 1 69.0447 1.24
70.0652 C4H8N+ 1 70.0651 0.45
71.0856 C5H11+ 1 71.0855 0.82
84.0808 C5H10N+ 1 84.0808 -0.14
87.0444 CH10ClNO+ 2 87.0445 -1.6
100.0394 C4H6NO2+ 2 100.0393 0.73
106.037 C2H6N2O3+ 1 106.0373 -2.76
113.0598 C6H9O2+ 2 113.0597 0.55
113.1325 C8H17+ 1 113.1325 -0.2
128.0707 C6H10NO2+ 2 128.0706 0.88
149.0235 C8H5O3+ 2 149.0233 1.27
167.034 C5H10ClNO3+ 1 167.0344 -2.1
248.9593 C5H8Cl3N2O3+ 1 248.9595 -0.83
251.9744 C9H9Cl3NO+ 2 251.9744 -0.24
289.1098 C14H16ClN5+ 1 289.1089 3.13
323.9957 C12H13Cl3NO3+ 1 323.9956 0.41
327.0527 C14H15Cl2N3O2+ 1 327.0536 -2.83
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
60.0811 1176.9 1
65.0387 1416.3 1
69.0448 1013569.9 999
70.0652 1202.2 1
71.0856 124024.6 122
84.0808 2736.3 2
87.0444 1277.5 1
100.0394 12280.7 12
106.037 1256.6 1
113.0598 51812.9 51
113.1325 7445.3 7
128.0707 52241.2 51
149.0235 511276.9 503
167.034 150186.1 148
248.9593 1301.9 1
251.9744 15079.2 14
289.1098 4777 4
323.9957 110948.5 109
327.0527 1514.7 1
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