ACCESSION: MSBNK-Eawag_Additional_Specs-ET200501
RECORD_TITLE: PRZ_M392b; 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 2005
CH$NAME: PRZ_M392b
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16Cl3N3O3
CH$EXACT_MASS: 391.0257
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O
CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3
CH$LINK: INCHIKEY
UYINZFVHZKRNQK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891609
CH$LINK: PUBCHEM
CID:133052766
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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$FOCUSED_ION: BASE_PEAK 311.1852
MS$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$SPLASH: splash10-0a4i-1339000000-589aeab7aedc75b67905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0287 C3H4NO+ 1 70.0287 0.13
70.0651 C4H8N+ 1 70.0651 0.12
71.0855 C5H11+ 1 71.0855 0.18
81.0699 C6H9+ 1 81.0699 -0.07
83.0855 C6H11+ 1 83.0855 -0.39
85.0886 C5H11N+ 1 85.0886 0.33
97.0649 C6H9O+ 2 97.0648 0.79
99.044 C5H7O2+ 1 99.0441 -0.11
113.0596 C6H9O2+ 1 113.0597 -1
113.1324 C8H17+ 1 113.1325 -0.4
115.0753 C6H11O2+ 2 115.0754 -0.44
149.0234 C8H5O3+ 2 149.0233 0.55
167.0339 C5H10ClNO3+ 1 167.0344 -2.93
174.9711 C7H5Cl2O+ 2 174.9712 -0.48
194.9164 C6H2Cl3O+ 1 194.9166 -0.78
201.9819 C8H6Cl2NO+ 3 201.9821 -0.76
209.0605 C8H15Cl2N2+ 3 209.0607 -0.91
222.9478 C8H6Cl3O+ 1 222.9479 -0.32
237.9586 C8H7Cl3NO+ 2 237.9588 -0.76
239.9743 C8H9Cl3NO+ 2 239.9744 -0.49
244.0291 C11H12Cl2NO+ 3 244.029 0.22
245.0367 C11H13Cl2NO+ 3 245.0369 -0.58
265.9536 C9H7Cl3NO2+ 2 265.9537 -0.43
280.0057 C11H13Cl3NO+ 2 280.0057 -0.09
282.0217 C11H15Cl3NO+ 2 282.0214 1.11
283.9644 C9H9Cl3NO3+ 1 283.9643 0.42
297.9794 C10H11Cl3NO3+ 2 297.9799 -1.8
308.0005 C12H13Cl3NO2+ 2 308.0006 -0.55
392.0339 C15H17Cl3N3O3+ 1 392.033 2.34
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
70.0287 147436.3 85
70.0651 39361.2 22
71.0855 122162.1 70
81.0699 2598.2 1
83.0855 2501.6 1
85.0886 18067.8 10
97.0649 5638.1 3
99.044 2425.5 1
113.0596 9975 5
113.1324 10115.2 5
115.0753 7311.5 4
149.0234 527577.8 305
167.0339 178819.8 103
174.9711 3393.8 1
194.9164 6372.7 3
201.9819 12108.6 7
209.0605 1919.8 1
222.9478 20329.2 11
237.9586 3413.7 1
239.9743 149650.1 86
244.0291 29615 17
245.0367 6249.9 3
265.9536 274486.1 159
280.0057 71738.9 41
282.0217 3044.5 1
283.9644 40929 23
297.9794 2595.6 1
308.0005 1722896.2 999
392.0339 2004 1
//
