ACCESSION: MSBNK-Eawag_Additional_Specs-ET201202
RECORD_TITLE: PRZ_M382; 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 2012
CH$NAME: PRZ_M382
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H18Cl3N3O3
CH$EXACT_MASS: 381.0414
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N
CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3
CH$LINK: INCHIKEY
LRLDLEGEIWYGJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20891614
CH$LINK: PUBCHEM
CID:133052770
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 288.2897
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487
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$SPLASH: splash10-0a4i-0009000000-8430e38c9263dc27a10b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.52
60.0809 C3H10N+ 1 60.0808 1.72
70.0286 C3H4NO+ 1 70.0287 -2.28
70.0652 C4H8N+ 1 70.0651 0.98
74.0965 C4H12N+ 1 74.0964 0.74
87.0442 C4H7O2+ 2 87.0441 1.39
93.07 C7H9+ 1 93.0699 1.02
97.1012 C7H13+ 1 97.1012 -0.27
109.101 C8H13+ 1 109.1012 -1.93
117.0698 C9H9+ 1 117.0699 -0.84
123.0802 C8H11O+ 1 123.0804 -2.24
130.0502 C2H11ClN2O2+ 2 130.0504 -1.57
133.1009 C10H13+ 1 133.1012 -1.77
147.0808 C7H14ClN+ 2 147.0809 -1.14
172.1329 C9H18NO2+ 1 172.1332 -1.56
173.0966 C9H16ClN+ 2 173.0966 0.06
217.1223 C14H17O2+ 1 217.1223 0
222.9479 C8H6Cl3O+ 1 222.9479 -0.05
239.9744 C8H9Cl3NO+ 2 239.9744 0.01
265.9538 C9H7Cl3NO2+ 2 265.9537 0.52
280.005 C14H10Cl2O2+ 3 280.0052 -1.02
282.0216 C11H15Cl3NO+ 2 282.0214 0.95
283.9643 C9H9Cl3NO3+ 1 283.9643 0.04
285.9961 C13H11Cl3N+ 1 285.9952 3.15
308.0006 C12H13Cl3NO2+ 1 308.0006 -0.22
309.0052 C13H9Cl2N3O2+ 1 309.0066 -4.52
313.9909 C14H11Cl3NO+ 1 313.9901 2.78
337.027 C13H16Cl3N2O2+ 1 337.0272 -0.61
340.0268 C13H17Cl3NO3+ 1 340.0269 -0.08
355.038 C13H18Cl3N2O3+ 1 355.0378 0.61
365.0221 C14H16Cl3N2O3+ 1 365.0221 0.03
382.0488 C14H19Cl3N3O3+ 1 382.0487 0.29
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
59.0491 1717.6 1
60.0809 2613.8 2
70.0286 19722.1 15
70.0652 5711.4 4
74.0965 7763.9 6
87.0442 1608.3 1
93.07 1860.7 1
97.1012 1534.1 1
109.101 1399.7 1
117.0698 2100 1
123.0802 1528.3 1
130.0502 1591.8 1
133.1009 1272.5 1
147.0808 1379.9 1
172.1329 2223.3 1
173.0966 1529.1 1
217.1223 1542.4 1
222.9479 1518.5 1
239.9744 21904.9 17
265.9538 23813.3 19
280.005 2653.5 2
282.0216 27336.3 21
283.9643 6550.1 5
285.9961 1910.3 1
308.0006 1246835.1 999
309.0052 1655.1 1
313.9909 44218 35
337.027 149717.3 119
340.0268 4627.8 3
355.038 2813.6 2
365.0221 591666.1 474
382.0488 5327 4
//
