ACCESSION: MSBNK-Eawag_Additional_Specs-ET250202
RECORD_TITLE: TEB_M388; LC-ESI-QFT; MS2; CE: 20; 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 2502
CH$NAME: TEB_M388
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23ClN3O4P
CH$EXACT_MASS: 387.1115
CH$SMILES: CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O
CH$IUPAC: InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23)
CH$LINK: INCHIKEY
NMJXDYGJGLTLDI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90891626
CH$LINK: PUBCHEM
CID:133052785
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$FOCUSED_ION: BASE_PEAK 174.1278
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1187
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$SPLASH: splash10-0006-1290000000-08c3496acb5537ae6504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 2 57.0699 0.83
60.0808 C3H10N+ 1 60.0808 0.33
69.0334 C4H5O+ 1 69.0335 -1.13
69.0698 C5H9+ 2 69.0699 -0.47
70.04 C2H4N3+ 1 70.04 -0.03
83.0855 C6H11+ 2 83.0855 -0.08
95.0855 C7H11+ 2 95.0855 -0.04
105.0699 C8H9+ 2 105.0699 0.57
106.0732 C3H10N2O2+ 1 106.0737 -4.14
109.1012 C8H13+ 2 109.1012 0.44
119.0491 C8H7O+ 3 119.0491 -0.05
120.0524 C3H8N2O3+ 1 120.0529 -4.14
121.0647 C8H9O+ 3 121.0648 -0.75
122.0682 C3H10N2O3+ 1 122.0686 -3.39
125.0149 C6H6OP+ 2 125.0151 -1.24
129.0546 C6H9O3+ 3 129.0546 0.03
139.0309 C8H8Cl+ 3 139.0309 -0.11
147.0654 C2H14NO4P+ 3 147.0655 -0.48
151.031 C9H8Cl+ 3 151.0309 0.61
165.0466 C10H10Cl+ 3 165.0466 0.4
179.0624 C7H15ClNP+ 3 179.0625 -0.53
212.1184 C13H14N3+ 3 212.1182 0.92
221.1093 C14H18Cl+ 3 221.1092 0.6
234.0794 C12H13ClN3+ 5 234.0793 0.56
290.1419 C16H21ClN3+ 2 290.1419 0.15
291.1456 C16H21NO4+ 3 291.1465 -3.06
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0699 40676.7 3
60.0808 71826.9 5
69.0334 19850.7 1
69.0698 117694.1 9
70.04 705709.1 56
83.0855 817782.6 66
95.0855 28395.2 2
105.0699 1418669.9 114
106.0732 789211.9 63
109.1012 162396.6 13
119.0491 38459 3
120.0524 26882.8 2
121.0647 83305.2 6
122.0682 56353.4 4
125.0149 204022.1 16
129.0546 30215.3 2
139.0309 289340.7 23
147.0654 28614.8 2
151.031 145136.6 11
165.0466 452195.9 36
179.0624 21816.7 1
212.1184 139336 11
221.1093 254723.3 20
234.0794 86055.3 6
290.1419 12375786 999
291.1456 74849.5 6
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