ACCESSION: MSBNK-Eawag_Additional_Specs-ET200603
RECORD_TITLE: PRZ_M392a; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-014j-9700000000-3559881d7cbf6ab1e0a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 ClH6N+ 1 55.0183 0.15
59.0495 ClH10N+ 1 59.0496 -1.39
65.0388 C5H5+ 1 65.0386 3.22
67.0544 C5H7+ 1 67.0542 2.31
69.0448 C3H5N2+ 1 69.0447 1.02
70.0288 C3H4NO+ 1 70.0287 0.79
70.0651 C4H8N+ 1 70.0651 0.23
71.0856 C5H11+ 1 71.0855 0.61
72.0444 C3H6NO+ 1 72.0444 0.03
79.0541 C6H7+ 1 79.0542 -2.09
81.0699 C6H9+ 1 81.0699 0.78
84.0808 C5H10N+ 1 84.0808 0.4
95.0855 C7H11+ 1 95.0855 -0.08
100.0394 C4H6NO2+ 2 100.0393 0.8
111.044 C6H7O2+ 2 111.0441 -0.35
113.0597 C6H9O2+ 2 113.0597 0.35
121.0285 C7H5O2+ 2 121.0284 0.97
121.0398 C6H5N2O+ 2 121.0396 1.52
121.1014 C9H13+ 1 121.1012 1.84
122.0318 C2H6N2O4+ 1 122.0322 -3.7
126.0225 C7H7Cl+ 1 126.0231 -4.93
128.0706 C6H10NO2+ 2 128.0706 -0.31
149.0235 C8H5O3+ 2 149.0233 0.96
163.0391 C9H7O3+ 2 163.039 0.93
167.0338 C5H10ClNO3+ 1 167.0344 -3.57
181.0503 C3H15Cl2N2O2+ 2 181.0505 -1.28
210.9115 C6H2Cl3O2+ 1 210.9115 0.28
213.1159 C14H15NO+ 1 213.1148 4.99
222.948 C8H6Cl3O+ 1 222.9479 0.5
245.8986 C4HCl3N2O4+ 1 245.8996 -4.07
251.9747 C9H9Cl3NO+ 2 251.9744 1.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0183 2781.3 3
59.0495 1067.9 1
65.0388 5555.5 6
67.0544 1607.2 1
69.0448 873534.8 999
70.0288 5134 5
70.0651 8064.2 9
71.0856 56162.2 64
72.0444 1949.8 2
79.0541 1381.3 1
81.0699 2497.9 2
84.0808 4995.2 5
95.0855 2310.4 2
100.0394 51876.1 59
111.044 2048 2
113.0597 18240.7 20
121.0285 14712.2 16
121.0398 1401.5 1
121.1014 1261.5 1
122.0318 5706.5 6
126.0225 1727 1
128.0706 13931.4 15
149.0235 638729.8 730
163.0391 1450.9 1
167.0338 5831.9 6
181.0503 1307.9 1
210.9115 2234.2 2
213.1159 1216.3 1
222.948 2604.8 2
245.8986 1168.2 1
251.9747 7965.4 9
//
