ACCESSION: MSBNK-Eawag_Additional_Specs-ET240003
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 50; 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 Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2400
CH$NAME: Propiconazole (PRP)
CH$NAME: PROPICONAZOLE
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.0698
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS
60207-90-1
CH$LINK: CHEBI
8489
CH$LINK: KEGG
C11121
CH$LINK: PUBCHEM
CID:43234
CH$LINK: INCHIKEY
STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
39402
CH$LINK: COMPTOX
DTXSID8024280
AC$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 50 (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$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$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$FOCUSED_ION: BASE_PEAK 342.0771
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
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$SPLASH: splash10-0a4i-2900000000-3ccac1b65228ce5929f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.03
67.0542 C5H7+ 1 67.0542 -0.2
67.9892 C3O2+ 1 67.9893 -0.75
69.0698 C5H9+ 1 69.0699 -0.72
70.0399 C2H4N3+ 1 70.04 -0.89
84.0556 C3H6N3+ 1 84.0556 -0.17
89.0383 C7H5+ 1 89.0386 -2.8
122.9992 C7H4Cl+ 1 122.9996 -3.11
139.0052 C9HNO+ 2 139.0053 -0.17
152.0023 C8H5ClO+ 2 152.0023 -0.57
158.9761 C7H5Cl2+ 1 158.9763 -1.31
172.9553 C7H3Cl2O+ 1 172.9555 -1.43
172.9917 C8H7Cl2+ 1 172.9919 -1.13
186.9709 C8H5Cl2O+ 1 186.9712 -1.67
190.9658 C7H5Cl2O2+ 1 190.9661 -1.74
204.9813 C8H7Cl2O2+ 2 204.9818 -2.41
220.0269 C13H4N2O2+ 2 220.0267 0.88
256.0034 C13H5ClN2O2+ 2 256.0034 -0.04
259.0281 C12H13Cl2O2+ 3 259.0287 -2.51
342.0765 C15H18Cl2N3O2+ 1 342.0771 -1.71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0027 320890.6 7
67.0542 358067 8
67.9892 145310.2 3
69.0698 12389810 293
70.0399 1829520.8 43
84.0556 43897.1 1
89.0383 61999.4 1
122.9992 224348.2 5
139.0052 56949.5 1
152.0023 56423.2 1
158.9761 42113712 999
172.9553 3339776.8 79
172.9917 203419.4 4
186.9709 2255375.5 53
190.9658 1686314.5 40
204.9813 215803.7 5
220.0269 59972.6 1
256.0034 91253.7 2
259.0281 245607.7 5
342.0765 49747 1
//
