ACCESSION: MSBNK-Eawag_Additional_Specs-ET250301
RECORD_TITLE: TEB_M404; LC-ESI-QFT; MS2; CE: 10; 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 2b)
COMMENT: INTERNAL_ID 2503
CH$NAME: TEB_M404
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23ClN3O5P
CH$EXACT_MASS: 403.1064
CH$SMILES: CC(C)(CO)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O
CH$IUPAC: InChI=1S/C16H23ClN3O5P/c1-15(2,10-21)16(25-26(22,23)24,9-20-12-18-11-19-20)8-7-13-3-5-14(17)6-4-13/h3-6,11-12,21H,7-10H2,1-2H3,(H2,22,23,24)
CH$LINK: INCHIKEY
RSIWUZQNFRIBIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891625
CH$LINK: PUBCHEM
CID:133052786
AC$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 10 (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$CHROMATOGRAPHY: RETENTION_TIME 12.7 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1137
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$SPLASH: splash10-0udi-0001900000-52e2bdfb613cc1e6ccdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -1.12
86.0964 C5H12N+ 2 86.0964 0.17
125.0153 C7H6Cl+ 3 125.0153 0.1
138.0218 C5H5N3P+ 2 138.0216 1.83
151.0308 C8H8OP+ 3 151.0307 0.36
163.0307 C9H8OP+ 3 163.0307 -0.04
177.0466 C11H10Cl+ 3 177.0466 0.42
207.0937 C9H19ClNP+ 3 207.0938 -0.62
219.0936 C14H16Cl+ 3 219.0935 0.31
247.1695 C16H23O2+ 1 247.1693 0.87
250.074 C11H13N3O2P+ 4 250.074 -0.11
276.1267 C15H19ClN3+ 4 276.1262 1.89
288.1263 C16H19ClN3+ 2 288.1262 0.25
306.1368 C16H21ClN3O+ 2 306.1368 0.02
386.1034 C16H22ClN3O4P+ 1 386.1031 0.73
404.1137 C16H24ClN3O5P+ 1 404.1137 0.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
70.0399 39501.1 14
86.0964 5435.1 1
125.0153 16310.5 5
138.0218 19117.5 6
151.0308 12439.9 4
163.0307 6112.6 2
177.0466 10557.3 3
207.0937 5888.2 2
219.0936 46751.4 16
247.1695 7064.5 2
250.074 10233.4 3
276.1267 16400 5
288.1263 196491 69
306.1368 289101.6 102
386.1034 89523.1 31
404.1137 2814421.5 999
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