ACCESSION: MSBNK-Eawag_Additional_Specs-ET250304
RECORD_TITLE: TEB_M404; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.7 min
AC$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$SPLASH: splash10-004i-2900000000-bbcc28cc7c87f5f67703
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 2 55.0542 0.94
57.0335 C3H5O+ 1 57.0335 -0.37
57.0699 C4H9+ 1 57.0699 -0.31
67.0542 C5H7+ 2 67.0542 0.24
69.0699 C5H9+ 2 69.0699 -0.03
70.04 C2H4N3+ 1 70.04 0.07
71.0491 C4H7O+ 2 71.0491 -0.43
72.0808 C4H10N+ 2 72.0808 -0.04
73.0648 C4H9O+ 2 73.0648 -0.09
79.0542 C6H7+ 2 79.0542 -0.2
81.0699 C6H9+ 2 81.0699 0.1
83.0493 C5H7O+ 3 83.0491 1.4
83.0854 C6H11+ 2 83.0855 -1.09
84.0808 C5H10N+ 2 84.0808 0.52
85.0285 C4H5O2+ 3 85.0284 1.51
86.0964 C5H12N+ 2 86.0964 0.08
87.0999 H13N3O2+ 1 87.1002 -3.66
88.0392 C3H6NO2+ 1 88.0393 -1.28
89.0384 C7H5+ 1 89.0386 -2.45
91.0543 C7H7+ 2 91.0542 0.53
93.07 C7H9+ 2 93.0699 1.02
95.0491 C6H7O+ 2 95.0491 -0.19
95.0856 C7H11+ 2 95.0855 1
96.0808 C6H10N+ 2 96.0808 0.71
98.9843 H4O4P+ 2 98.9842 0.85
103.0542 C8H7+ 2 103.0542 0.15
105.0699 C8H9+ 2 105.0699 -0.01
107.0856 C8H11+ 2 107.0855 0.25
108.0446 C2H9N2OP+ 3 108.0447 -1
109.0648 C7H9O+ 3 109.0648 0.31
109.1014 C4H16NP+ 2 109.1015 -0.73
110.0714 C5H8N3+ 1 110.0713 0.96
115.0543 C9H7+ 2 115.0542 0.74
116.0621 C9H8+ 2 116.0621 0.04
117.0699 C9H9+ 2 117.0699 0.27
119.0856 C9H11+ 2 119.0855 0.32
120.0808 C8H10N+ 2 120.0808 -0.01
120.9954 C5H2N2P+ 1 120.995 3.36
123.0804 C8H11O+ 3 123.0804 0.05
125.0153 C7H6Cl+ 3 125.0153 -0.02
128.062 C10H8+ 2 128.0621 -0.55
129.0184 CH8NO4P+ 3 129.0185 -1.13
129.07 C10H9+ 2 129.0699 0.88
130.0779 C6H13NP+ 2 130.078 -1.04
131.0855 C10H11+ 2 131.0855 -0.28
133.1013 C10H13+ 2 133.1012 0.75
135.1169 C10H15+ 2 135.1168 0.17
136.076 C4H13N2OP+ 4 136.076 -0.23
139.0309 C8H8Cl+ 3 139.0309 -0.22
141.0699 C11H9+ 2 141.0699 -0.03
142.0778 C11H10+ 2 142.0777 0.83
143.0856 C11H11+ 2 143.0855 0.62
144.0936 C7H15NP+ 2 144.0937 -0.68
145.0648 C10H9O+ 3 145.0648 0.38
145.1013 C11H13+ 2 145.1012 0.53
147.117 C7H18NP+ 2 147.1171 -1.04
148.0869 C8H10N3+ 2 148.0869 -0.2
149.0155 C5H9ClNP+ 3 149.0156 -0.77
150.1027 C8H12N3+ 2 150.1026 0.73
151.031 C9H8Cl+ 3 151.0309 0.61
152.0817 C7H10N3O+ 2 152.0818 -0.61
153.0466 C9H10Cl+ 3 153.0466 0.42
155.0604 C10H7N2+ 3 155.0604 0.22
155.0856 C12H11+ 2 155.0855 0.48
156.0934 C12H12+ 2 156.0934 0.09
159.0804 C11H11O+ 3 159.0804 -0.02
159.0916 C10H11N2+ 3 159.0917 -0.33
162.0229 C9H7OP+ 3 162.0229 -0.14
163.0309 C10H8Cl+ 3 163.0309 0
165.0465 C10H10Cl+ 3 165.0466 -0.06
169.0764 C7H12N3P+ 2 169.0763 0.22
169.1013 C13H13+ 2 169.1012 0.58
177.0466 C11H10Cl+ 3 177.0466 -0.01
179.0622 C11H12Cl+ 3 179.0622 0.18
181.0413 C9H10O2P+ 3 181.0413 0.04
183.117 C10H18NP+ 2 183.1171 -0.61
184.1249 C10H19NP+ 2 184.125 -0.51
190.0546 C8H14ClNP+ 3 190.0547 -0.67
191.0623 C12H12Cl+ 3 191.0622 0.33
199.1311 C5H24ClO5+ 2 199.1307 2.08
204.0698 C12H13OP+ 3 204.0699 -0.29
219.0934 C13H16OP+ 3 219.0933 0.14
222.184 C12H22N4+ 1 222.1839 0.64
236.1651 C14H22NO2+ 1 236.1645 2.41
250.0746 C12H13ClN3O+ 6 250.0742 1.69
261.0523 C11H14ClO5+ 4 261.0524 -0.44
288.1266 C16H19ClN3+ 3 288.1262 1.52
306.1368 C16H21ClN3O+ 2 306.1368 0.02
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
55.0543 5635.1 5
57.0335 1759.5 1
57.0699 8846.7 9
67.0542 14446 14
69.0699 53970.1 55
70.04 324326.2 331
71.0491 1656.6 1
72.0808 3254.5 3
73.0648 20758.6 21
79.0542 32119 32
81.0699 46729.1 47
83.0493 1322.2 1
83.0854 2707.9 2
84.0808 2815.2 2
85.0285 1847.7 1
86.0964 16338.1 16
87.0999 1488.6 1
88.0392 2293.1 2
89.0384 5816.1 5
91.0543 19907.3 20
93.07 18582.6 18
95.0491 2657 2
95.0856 13031.9 13
96.0808 1734.7 1
98.9843 28124.3 28
103.0542 25159.7 25
105.0699 13139.7 13
107.0856 43848.2 44
108.0446 1572.4 1
109.0648 6433.5 6
109.1014 1513.6 1
110.0714 7004 7
115.0543 12955.3 13
116.0621 8322.6 8
117.0699 7438.3 7
119.0856 7472.2 7
120.0808 16586.7 16
120.9954 2845.9 2
123.0804 1471.2 1
125.0153 977397.5 999
128.062 44399.1 45
129.0184 1584.5 1
129.07 5389.7 5
130.0779 5581.6 5
131.0855 2880.6 2
133.1013 2745.8 2
135.1169 1688.6 1
136.076 1951 1
139.0309 213949.5 218
141.0699 15778.3 16
142.0778 79205 80
143.0856 3332.2 3
144.0936 6837.8 6
145.0648 20552.5 21
145.1013 3292.9 3
147.117 3015.3 3
148.0869 3126.9 3
149.0155 9890.8 10
150.1027 1689.2 1
151.031 143823 147
152.0817 2748.4 2
153.0466 31809 32
155.0604 10868.6 11
155.0856 11248.7 11
156.0934 16464 16
159.0804 6535.1 6
159.0916 2507.9 2
162.0229 2800.7 2
163.0309 167748.7 171
165.0465 48614.9 49
169.0764 6881.4 7
169.1013 11997.7 12
177.0466 139133.3 142
179.0622 22402.7 22
181.0413 12288.2 12
183.117 3006.5 3
184.1249 11764.1 12
190.0546 2974.4 3
191.0623 18321.1 18
199.1311 1778.8 1
204.0698 2693.3 2
219.0934 12906 13
222.184 1447.6 1
236.1651 1532.5 1
250.0746 3404.4 3
261.0523 1755.4 1
288.1266 9022.5 9
306.1368 12794.4 13
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