ACCESSION: MSBNK-Eawag_Additional_Specs-ET240103
RECORD_TITLE: PRP_M358a; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 (nominal)
AC$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 13.8 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-4590000000-26aeb405319285d2a484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0338 ClH8N+ 1 57.034 -3.19
61.0287 C2H5O2+ 1 61.0284 4.36
65.0387 C5H5+ 1 65.0386 1.93
67.0543 C5H7+ 1 67.0542 0.71
70.0399 C2H4N3+ 1 70.04 -0.45
71.0855 C5H11+ 1 71.0855 -0.79
82.0399 C3H4N3+ 1 82.04 -0.61
83.0492 C5H7O+ 1 83.0491 0.63
85.0647 C5H9O+ 1 85.0648 -0.59
87.044 C4H7O2+ 1 87.0441 -1
100.0505 C3H6N3O+ 1 100.0505 -0.45
111.0804 C7H11O+ 1 111.0804 -0.7
122.9993 C7H4Cl+ 1 122.9996 -2.55
128.0454 C4H6N3O2+ 1 128.0455 -0.38
151.0183 C8H6ClN+ 2 151.0183 -0.43
158.9762 C7H5Cl2+ 1 158.9763 -0.63
172.9552 C7H3Cl2O+ 1 172.9555 -1.96
172.9919 C8H7Cl2+ 1 172.9919 -0.07
185.9869 C11H3ClO+ 2 185.9867 1.09
186.971 C8H5Cl2O+ 1 186.9712 -1.01
193.122 C12H17O2+ 1 193.1223 -1.42
200.9977 C11H4ClNO+ 3 200.9976 0.57
203.1056 C11H13N3O+ 2 203.1053 1.63
220.0271 C10H7ClN3O+ 2 220.0272 -0.43
221.0804 C10H11N3O3+ 2 221.0795 3.98
221.1007 C4H18ClN4O4+ 1 221.1011 -2.07
221.117 C13H17O3+ 2 221.1172 -1.16
228.9927 C12H4ClNO2+ 3 228.9925 1.04
236.1042 C13H16O4+ 2 236.1043 -0.35
240.0086 C13H5ClN2O+ 2 240.0085 0.61
256.0036 C13H5ClN2O2+ 2 256.0034 0.8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0338 5421.7 1
61.0287 56504.8 14
65.0387 5166.9 1
67.0543 309406 77
70.0399 735904.5 185
71.0855 14373.2 3
82.0399 518427.5 130
83.0492 4584.9 1
85.0647 231023.8 58
87.044 6427 1
100.0505 292940.6 73
111.0804 4129.8 1
122.9993 4674 1
128.0454 44865.2 11
151.0183 40597.8 10
158.9762 1070133 269
172.9552 19554.1 4
172.9919 6329.3 1
185.9869 30123.8 7
186.971 916344.5 230
193.122 4538.5 1
200.9977 31370.2 7
203.1056 9853.4 2
220.0271 24530.8 6
221.0804 4813.4 1
221.1007 4095.7 1
221.117 15355.4 3
228.9927 34806.6 8
236.1042 13723.6 3
240.0086 6689.9 1
256.0036 3969078 999
//
