ACCESSION: MSBNK-Eawag_Additional_Specs-ET250201
RECORD_TITLE: TEB_M388; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$SPLASH: splash10-0006-0190000000-c875756334851670c6c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.16
60.0808 C3H10N+ 1 60.0808 -0.12
69.0698 C5H9+ 1 69.0699 -0.8
70.0399 C2H4N3+ 1 70.04 -0.58
83.0855 C6H11+ 2 83.0855 -0.91
105.0699 C8H9+ 2 105.0699 0.28
106.0732 C3H10N2O2+ 1 106.0737 -4.14
109.1012 C8H13+ 2 109.1012 0.09
119.0491 C8H7O+ 3 119.0491 -0.44
120.0525 C3H8N2O3+ 1 120.0529 -3.5
121.0647 C8H9O+ 3 121.0648 -0.38
122.068 C3H10N2O3+ 1 122.0686 -4.58
125.0152 C7H6Cl+ 3 125.0153 -0.63
139.0308 C7H8OP+ 3 139.0307 0.61
147.0652 C6H11O4+ 3 147.0652 -0.24
151.031 C9H8Cl+ 3 151.0309 0.31
165.0465 C9H10OP+ 3 165.0464 0.45
212.1183 C13H14N3+ 4 212.1182 0.13
221.1092 C14H18Cl+ 3 221.1092 0.32
234.0791 C11H13N3OP+ 4 234.0791 0.27
267.1227 C11H22ClNO4+ 1 267.1232 -1.79
290.1418 C16H21ClN3+ 2 290.1419 -0.06
291.1451 C16H21NO4+ 1 291.1465 -4.85
388.1195 C16H24ClN3O4P+ 1 388.1187 1.84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0699 16362.5 1
60.0808 65917.6 4
69.0698 42369.1 2
70.0399 302515.4 21
83.0855 260098.3 18
105.0699 1156006.1 81
106.0732 649270 45
109.1012 73481.2 5
119.0491 43386.2 3
120.0525 25993.2 1
121.0647 60388.2 4
122.068 34415.7 2
125.0152 109521.3 7
139.0308 146653 10
147.0652 21628.9 1
151.031 30278.2 2
165.0465 115695.8 8
212.1183 23435.8 1
221.1092 256674.1 18
234.0791 17646.5 1
267.1227 26460.7 1
290.1418 14243740 999
291.1451 70962.2 4
388.1195 102131 7
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