ACCESSION: MSBNK-Eawag_Additional_Specs-ET250204
RECORD_TITLE: TEB_M388; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$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$SPLASH: splash10-05e9-4900000000-65caacb607f6df3a9d8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.24
55.0543 C4H7+ 2 55.0542 1.22
57.0699 C4H9+ 1 57.0699 0.43
60.0808 C3H10N+ 1 60.0808 0.33
61.0161 CH3NO2+ 1 61.0158 4.5
67.0542 C5H7+ 2 67.0542 0.01
69.0335 C4H5O+ 2 69.0335 0.75
69.0699 C5H9+ 2 69.0699 0.08
70.04 C2H4N3+ 1 70.04 -0.03
71.0491 C4H7O+ 2 71.0491 0.11
77.0383 C6H5+ 1 77.0386 -3.17
79.0542 C6H7+ 2 79.0542 -0.2
81.0335 C5H5O+ 2 81.0335 0.3
81.0699 C6H9+ 2 81.0699 0.19
82.04 C3H4N3+ 1 82.04 -0.11
83.0855 C6H11+ 2 83.0855 -0.08
85.0284 C4H5O2+ 2 85.0284 -0.38
89.0386 C7H5+ 2 89.0386 0.72
91.0542 C7H7+ 2 91.0542 0.03
93.0699 C7H9+ 2 93.0699 0.28
94.0651 C6H8N+ 2 94.0651 -0.57
94.0733 C2H10N2O2+ 1 94.0737 -4.48
95.0493 C2H10NOP+ 3 95.0495 -1.54
95.073 C6H9N+ 2 95.073 0.63
95.0855 C7H11+ 2 95.0855 0.12
96.0527 CH8N2O3+ 1 96.0529 -2.79
96.0557 C4H6N3+ 1 96.0556 1
98.0964 C6H12N+ 2 98.0964 -0.32
98.9842 H4O4P+ 2 98.9842 0
103.0543 C8H7+ 2 103.0542 0.38
105.0699 C8H9+ 2 105.0699 0.42
106.0732 C3H10N2O2+ 1 106.0737 -4.14
107.0855 C8H11+ 2 107.0855 -0.53
108.0556 C5H6N3+ 1 108.0556 -0.27
108.0808 C7H10N+ 2 108.0808 -0.11
109.0633 C5H7N3+ 1 109.0634 -0.95
109.1012 C8H13+ 2 109.1012 0.51
110.0713 C5H8N3+ 1 110.0713 -0.01
111.044 C6H7O2+ 3 111.0441 -0.23
115.0542 C9H7+ 2 115.0542 0.01
116.0622 C9H8+ 2 116.0621 1.03
119.0492 C8H7O+ 3 119.0491 0.52
119.0566 C2H7N4O2+ 1 119.0564 1.93
119.0602 C7H7N2+ 2 119.0604 -1.74
119.0855 C9H11+ 2 119.0855 -0.45
120.0525 C3H8N2O3+ 1 120.0529 -3.88
121.0646 C8H9O+ 2 121.0648 -1.32
121.0887 C8H11N+ 2 121.0886 0.52
122.0718 C6H8N3+ 1 122.0713 3.97
123.079 C6H9N3+ 1 123.0791 -0.44
125.0152 C7H6Cl+ 3 125.0153 -0.15
126.0186 C5H4NO3+ 3 126.0186 -0.08
129.0698 C10H9+ 2 129.0699 -0.42
130.0777 C10H10+ 2 130.0777 -0.29
135.08 C9H11O+ 1 135.0804 -3.15
137.0958 C9H13O+ 2 137.0961 -1.99
138.1151 C8H14N2+ 3 138.1151 -0.22
139.0309 C8H8Cl+ 3 139.0309 -0.11
143.0856 C11H11+ 2 143.0855 0.2
144.0934 C11H12+ 2 144.0934 0.1
149.1332 C7H20NP+ 2 149.1328 2.68
150.1027 C8H12N3+ 2 150.1026 0.73
151.031 C9H8Cl+ 3 151.0309 0.51
153.0466 C9H10Cl+ 3 153.0466 0.12
161.0965 C8H16ClN+ 4 161.0966 -0.46
163.0311 C6H11ClNP+ 3 163.0312 -0.69
163.1103 C9H13N3+ 3 163.1104 -0.63
164.1182 C9H14N3+ 3 164.1182 -0.43
165.0466 C10H10Cl+ 3 165.0466 0.12
165.1261 C9H15N3+ 1 165.126 0.05
166.0497 C8H8NO3+ 3 166.0499 -1.1
174.1279 C8H19N2P+ 2 174.128 -0.79
177.1274 C12H17O+ 4 177.1274 0.19
178.1338 C10H16N3+ 2 178.1339 -0.58
179.0623 C11H12Cl+ 3 179.0622 0.78
186.1281 C9H19N2P+ 2 186.128 0.1
195.0913 C5H21ClO3P+ 3 195.0911 0.85
212.1182 C13H14N3+ 4 212.1182 -0.09
234.0794 C12H13ClN3+ 4 234.0793 0.63
236.9511 C10H3ClO3P+ 1 236.9503 3.44
254.1647 C16H20N3+ 1 254.1652 -1.68
290.1419 C16H21ClN3+ 2 290.1419 0.05
318.1134 C13H22ClN3O2P+ 3 318.1133 0.54
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
53.0386 7628.5 2
55.0543 37444.7 12
57.0699 97758.7 31
60.0808 87100.5 28
61.0161 4389.4 1
67.0542 161175.8 51
69.0335 46218 14
69.0699 301441.8 97
70.04 1862484.4 599
71.0491 7165.5 2
77.0383 6759 2
79.0542 77200.9 24
81.0335 12483.3 4
81.0699 64352.5 20
82.04 106642.7 34
83.0855 1401739.9 451
85.0284 22499.9 7
89.0386 22764.8 7
91.0542 23003.3 7
93.0699 71009.9 22
94.0651 30542.9 9
94.0733 33345 10
95.0493 40119.3 12
95.073 30443.8 9
95.0855 50908 16
96.0527 8771 2
96.0557 36387.4 11
98.0964 6590.3 2
98.9842 52525 16
103.0543 84524.1 27
105.0699 1214009 391
106.0732 643821.8 207
107.0855 10916 3
108.0556 116043.6 37
108.0808 26033.2 8
109.0633 38066.5 12
109.1012 183808.3 59
110.0713 11361 3
111.044 7370.8 2
115.0542 73255.2 23
116.0622 56951 18
119.0492 48861.2 15
119.0566 6559.2 2
119.0602 53305 17
119.0855 6005.6 1
120.0525 30044.4 9
121.0646 52665.5 16
121.0887 10541 3
122.0718 15692 5
123.079 28229.4 9
125.0152 3101582.2 999
126.0186 6632.5 2
129.0698 226556.7 72
130.0777 404688.7 130
135.08 10214.9 3
137.0958 7935.3 2
138.1151 21128.6 6
139.0309 365734.5 117
143.0856 26136.3 8
144.0934 51638.6 16
149.1332 5860.6 1
150.1027 70771.2 22
151.031 477868.3 153
153.0466 21135.1 6
161.0965 5451.1 1
163.0311 7073.9 2
163.1103 59325.7 19
164.1182 40021 12
165.0466 1216552.4 391
165.1261 96254.8 31
166.0497 8398.1 2
174.1279 7478.2 2
177.1274 53245.5 17
178.1338 83922.8 27
179.0623 110369.3 35
186.1281 7271.7 2
195.0913 19451.5 6
212.1182 90943.8 29
234.0794 156900 50
236.9511 5209.5 1
254.1647 6710.1 2
290.1419 577705.4 186
318.1134 5379.8 1
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