ACCESSION: MSBNK-Eawag_Additional_Specs-ET240202
RECORD_TITLE: PRP_M358b; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0a4i-2190000000-dec1e52f7ac2449f22ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0287 C2H5O2+ 1 61.0284 4.86
67.0543 C5H7+ 1 67.0542 1.17
69.07 C5H9+ 1 69.0699 1.6
70.04 C2H4N3+ 1 70.04 -0.12
71.0855 C5H11+ 1 71.0855 -0.57
81.0699 C6H9+ 1 81.0699 -0.26
82.0399 C3H4N3+ 1 82.04 -0.79
83.0493 C5H7O+ 2 83.0491 1.73
84.0557 C3H6N3+ 1 84.0556 0.74
85.0283 C4H5O2+ 1 85.0284 -0.86
85.0648 C5H9O+ 1 85.0648 -0.23
100.0505 C3H6N3O+ 1 100.0505 -0.29
101.0598 C5H9O2+ 2 101.0597 0.53
115.0389 C5H7O3+ 2 115.039 -0.63
128.0454 C4H6N3O2+ 1 128.0455 -0.27
158.9762 C7H5Cl2+ 1 158.9763 -0.83
172.9554 C7H3Cl2O+ 1 172.9555 -0.73
172.9919 C8H7Cl2+ 1 172.9919 -0.34
186.9711 C8H5Cl2O+ 1 186.9712 -0.77
199.007 C10H9Cl2+ 1 199.0076 -2.81
200.9862 C9H7Cl2O+ 2 200.9868 -3.21
204.0323 C10H7ClN3+ 3 204.0323 0.04
204.9815 C8H7Cl2O2+ 1 204.9818 -1.52
216.9815 C9H7Cl2O2+ 1 216.9818 -1.08
220.0267 C13H4N2O2+ 2 220.0267 -0.23
225.0231 C12H11Cl2+ 1 225.0232 -0.71
228.9811 C10H7Cl2O2+ 2 228.9818 -2.74
228.9926 C12H4ClNO2+ 3 228.9925 0.38
256.0037 C10H8Cl2N3O+ 2 256.0039 -0.75
298.0147 C12H10Cl2N3O2+ 3 298.0145 0.83
340.0612 C15H16Cl2N3O2+ 1 340.0614 -0.56
358.0718 C15H18Cl2N3O3+ 1 358.072 -0.51
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
61.0287 22589.9 7
67.0543 151921.8 50
69.07 3395.4 1
70.04 168257.8 55
71.0855 15694.1 5
81.0699 3954.1 1
82.0399 77757.1 25
83.0493 4025.3 1
84.0557 9665.5 3
85.0283 14247.5 4
85.0648 240814.1 79
100.0505 61549.1 20
101.0598 11802.1 3
115.0389 13050.9 4
128.0454 24321 8
158.9762 220558.8 73
172.9554 11499.5 3
172.9919 8969.3 2
186.9711 122321.7 40
199.007 8501.9 2
200.9862 13131.3 4
204.0323 8833.2 2
204.9815 10192.3 3
216.9815 9152.7 3
220.0267 7262.4 2
225.0231 4411.9 1
228.9811 3165.8 1
228.9926 3693.9 1
256.0037 3011574 999
298.0147 14707 4
340.0612 15865.4 5
358.0718 94911.9 31
//
