ACCESSION: MSBNK-Eawag_Additional_Specs-ET240101
RECORD_TITLE: PRP_M358a; 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 2401
CH$NAME: PRP_M358a
CH$NAME: 3-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H17Cl2N3O3
CH$EXACT_MASS: 357.0647
CH$SMILES: OCCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O3/c16-11-3-4-13(14(17)6-11)15(8-20-10-18-9-19-20)22-7-12(23-15)2-1-5-21/h3-4,6,9-10,12,21H,1-2,5,7-8H2
CH$LINK: PUBCHEM
CID:90950468
CH$LINK: INCHIKEY
GZZNFYOGUUPAEU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891629
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 13.8 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 358.0715
MS$FOCUSED_ION: PRECURSOR_M/Z 358.072
MS$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-0091000000-6cea94709624914b8bc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0287 C2H5O2+ 1 61.0284 4.92
67.0543 C5H7+ 1 67.0542 0.49
70.0399 C2H4N3+ 1 70.04 -1.1
71.0854 C5H11+ 1 71.0855 -1.64
82.0397 C3H4N3+ 1 82.04 -2.93
85.0647 C5H9O+ 1 85.0648 -0.86
100.0505 C3H6N3O+ 1 100.0505 0.09
103.0754 C5H11O2+ 2 103.0754 0.17
128.0453 C4H6N3O2+ 1 128.0455 -1.22
158.9756 C7H5Cl2+ 1 158.9763 -4.09
172.955 C7H3Cl2O+ 2 172.9555 -3.37
186.9711 C8H5Cl2O+ 1 186.9712 -0.61
221.1166 C13H17O3+ 2 221.1172 -3.03
256.0036 C13H5ClN2O2+ 2 256.0034 0.68
266.1014 C8H17ClN5O3+ 2 266.1014 -0.27
340.0613 C15H16Cl2N3O2+ 1 340.0614 -0.38
358.0715 C15H18Cl2N3O3+ 1 358.072 -1.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
61.0287 13117.4 1
67.0543 57216.6 6
70.0399 55419.6 6
71.0854 22793.4 2
82.0397 60999.9 7
85.0647 270973.5 31
100.0505 17014.2 1
103.0754 15918.9 1
128.0453 24842.7 2
158.9756 102027.5 11
172.955 12242.6 1
186.9711 36138.3 4
221.1166 27279.2 3
256.0036 8584647 999
266.1014 30685.7 3
340.0613 53584.6 6
358.0715 1768100.8 205
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