ACCESSION: MSBNK-Eawag_Additional_Specs-ET240104
RECORD_TITLE: PRP_M358a; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-2900000000-0c12b2d72bc822a4e66d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0339 ClH8N+ 1 57.034 -1.38
59.0495 ClH10N+ 1 59.0496 -1.98
61.0287 C2H5O2+ 1 61.0284 4.55
65.0388 C5H5+ 1 65.0386 3.69
67.0543 C5H7+ 1 67.0542 0.83
70.04 C2H4N3+ 1 70.04 -0.23
71.0855 C5H11+ 1 71.0855 -0.79
81.0699 C6H9+ 1 81.0699 0.49
82.0399 C3H4N3+ 1 82.04 -0.42
83.0476 C3H5N3+ 1 83.0478 -2.41
84.0557 C3H6N3+ 1 84.0556 1.1
85.0648 C5H9O+ 1 85.0648 -0.41
87.0441 C4H7O2+ 1 87.0441 0.41
89.0383 C7H5+ 1 89.0386 -3.06
95.0855 C7H11+ 1 95.0855 -0.72
98.9842 CH4ClO3+ 1 98.9843 -1.97
100.0505 C3H6N3O+ 1 100.0505 -0.06
105.0698 C8H9+ 1 105.0699 -0.89
107.0855 C8H11+ 1 107.0855 -0.08
111.0802 C7H11O+ 1 111.0804 -1.87
122.9994 C7H4Cl+ 1 122.9996 -1.68
124.0073 C7H5Cl+ 1 124.0074 -1.24
132.9605 C5H3Cl2+ 1 132.9606 -0.93
137.0151 C8H6Cl+ 1 137.0153 -0.97
151.0183 C8H6ClN+ 2 151.0183 -0.03
152.0023 C8H5ClO+ 2 152.0023 -0.27
158.9763 C7H5Cl2+ 1 158.9763 -0.06
164.039 C10H9Cl+ 1 164.0387 1.37
167.0132 C8H6ClNO+ 3 167.0132 -0.21
171.9713 C7H4Cl2N+ 2 171.9715 -1.2
172.9553 C7H3Cl2O+ 1 172.9555 -1.35
172.9918 C8H7Cl2+ 1 172.9919 -0.6
173.9868 C10H3ClO+ 2 173.9867 0.63
183.9714 C8H4Cl2N+ 2 183.9715 -0.52
185.9871 C8H6Cl2N+ 2 185.9872 -0.54
186.971 C8H5Cl2O+ 1 186.9712 -1.1
193.0857 C11H13O3+ 2 193.0859 -1.38
194.0888 C4H12N5O4+ 1 194.0884 2.35
200.9977 C11H4ClNO+ 3 200.9976 0.72
204.0322 C10H7ClN3+ 3 204.0323 -0.56
220.027 C13H4N2O2+ 2 220.0267 1.09
228.9925 C12H4ClNO2+ 3 228.9925 -0.02
256.0036 C13H5ClN2O2+ 2 256.0034 0.91
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.0339 6610.1 1
59.0495 10061.8 2
61.0287 44918.9 10
65.0388 14959.2 3
67.0543 270424 64
70.04 441853.7 104
71.0855 5918.8 1
81.0699 4720.7 1
82.0399 279779.4 66
83.0476 5512.1 1
84.0557 6261.9 1
85.0648 64741.5 15
87.0441 13472.7 3
89.0383 12077.8 2
95.0855 5572.7 1
98.9842 4241.1 1
100.0505 144449.8 34
105.0698 4423.8 1
107.0855 5623 1
111.0802 4337 1
122.9994 51665.4 12
124.0073 15995.6 3
132.9605 12346.8 2
137.0151 11159.9 2
151.0183 125283.7 29
152.0023 5209.8 1
158.9763 4219435.5 999
164.039 4317.1 1
167.0132 4883.8 1
171.9713 20475.1 4
172.9553 31549.6 7
172.9918 17765.7 4
173.9868 5986.5 1
183.9714 4397.6 1
185.9871 18499.2 4
186.971 588931.2 139
193.0857 4926.9 1
194.0888 18653.2 4
200.9977 11550.2 2
204.0322 5684.4 1
220.027 16811.9 3
228.9925 15226.9 3
256.0036 308275.6 72
//
