ACCESSION: MSBNK-Eawag_Additional_Specs-ET240201
RECORD_TITLE: PRP_M358b; 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 2402
CH$NAME: PRP_M358b
CH$NAME: CID 91079068
CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H17Cl2N3O3
CH$EXACT_MASS: 357.0647
CH$SMILES: CC(O)CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3
CH$LINK: PUBCHEM
CID:91079068
CH$LINK: INCHIKEY
ACQHZORIRZCPLG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891628
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.6 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1689
MS$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$SPLASH: splash10-0a4i-0093000000-020f0865d099d2f90e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0811 C3H10N+ 1 60.0808 4.7
67.0543 C5H7+ 1 67.0542 0.49
70.0399 C2H4N3+ 1 70.04 -0.34
71.0855 C5H11+ 1 71.0855 -0.36
82.0396 C3H4N3+ 1 82.04 -4.32
85.0647 C5H9O+ 1 85.0648 -0.59
100.0505 C3H6N3O+ 1 100.0505 -0.29
101.0596 C5H9O2+ 1 101.0597 -1.36
115.0389 C5H7O3+ 1 115.039 -0.83
128.0454 C4H6N3O2+ 1 128.0455 -0.03
158.9757 C7H5Cl2+ 1 158.9763 -3.51
186.9708 C8H5Cl2O+ 1 186.9712 -1.91
256.0036 C13H5ClN2O2+ 2 256.0034 0.8
298.0145 C12H10Cl2N3O2+ 3 298.0145 0.21
340.0609 C15H16Cl2N3O2+ 1 340.0614 -1.46
358.0717 C15H18Cl2N3O3+ 1 358.072 -0.85
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
60.0811 6078.7 1
67.0543 44918.5 13
70.0399 36061.9 10
71.0855 20653.9 6
82.0396 11803.9 3
85.0647 159573 46
100.0505 11038.2 3
101.0596 7021.4 2
115.0389 15304.4 4
128.0454 6020.2 1
158.9757 61504.7 18
186.9708 12137.2 3
256.0036 3392153 999
298.0145 13599.4 4
340.0609 22636.9 6
358.0717 1332733.8 392
//
