ACCESSION: MSBNK-Eawag_Additional_Specs-ET250305
RECORD_TITLE: TEB_M404; LC-ESI-QFT; MS2; CE: 70; 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 70 (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$SPLASH: splash10-004i-2900000000-8b2509e1d06bb140a122
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 2 55.0542 1.22
57.0335 C3H5O+ 1 57.0335 0.84
57.0699 C4H9+ 2 57.0699 0.76
58.0651 C3H8N+ 1 58.0651 -0.18
63.0229 C5H3+ 1 63.0229 -0.77
65.0385 C5H5+ 1 65.0386 -0.77
67.0542 C5H7+ 2 67.0542 -0.21
69.0699 C5H9+ 2 69.0699 -0.03
70.04 C2H4N3+ 1 70.04 -0.03
73.0647 C4H9O+ 2 73.0648 -0.61
79.0542 C6H7+ 2 79.0542 0.18
81.0699 C6H9+ 2 81.0699 0.29
84.0444 C4H6NO+ 2 84.0444 0.26
84.0809 C5H10N+ 2 84.0808 0.98
85.0284 C4H5O2+ 2 85.0284 -0.47
86.0964 C5H12N+ 2 86.0964 0.17
89.0386 C7H5+ 2 89.0386 -0.14
90.0464 C7H6+ 2 90.0464 0.11
91.0543 C7H7+ 2 91.0542 0.28
93.07 C7H9+ 2 93.0699 0.94
95.0492 C6H7O+ 3 95.0491 0.45
95.0856 C7H11+ 2 95.0855 0.52
98.9842 H4O4P+ 2 98.9842 0.46
98.9996 C5H4Cl+ 3 98.9996 0.01
102.0463 C8H6+ 2 102.0464 -0.99
103.0543 C8H7+ 2 103.0542 0.3
104.0621 C8H8+ 2 104.0621 0.62
105.0447 C6H5N2+ 2 105.0447 -0.03
105.0699 C8H9+ 2 105.0699 0.35
107.0856 C8H11+ 2 107.0855 0.89
109.0647 C7H9O+ 3 109.0648 -0.53
110.0713 C5H8N3+ 1 110.0713 -0.15
113.0151 C5H6OP+ 3 113.0151 0.48
115.0543 C9H7+ 2 115.0542 0.28
116.062 C9H8+ 2 116.0621 -0.15
117.0698 C9H9+ 2 117.0699 -0.64
119.0858 C5H14NP+ 2 119.0858 -0.56
120.0809 C8H10N+ 2 120.0808 0.75
120.9954 C5H2N2P+ 1 120.995 3.11
121.0644 C8H9O+ 1 121.0648 -3.46
123.0678 C7H9NO+ 3 123.0679 -0.67
125.0153 C7H6Cl+ 3 125.0153 0.04
127.0542 C10H7+ 2 127.0542 -0.14
128.062 C10H8+ 2 128.0621 -0.07
129.0699 C10H9+ 2 129.0699 0.53
130.0647 C9H8N+ 1 130.0651 -2.97
130.0777 C10H10+ 2 130.0777 0.18
131.0856 C10H11+ 2 131.0855 0.18
133.0648 C9H9O+ 3 133.0648 0.13
133.1007 C10H13+ 1 133.1012 -3.38
136.0758 C4H13N2OP+ 4 136.076 -1.13
139.0309 C8H8Cl+ 3 139.0309 -0.33
141.0698 C11H9+ 2 141.0699 -0.79
142.0778 C11H10+ 2 142.0777 0.83
143.0857 C7H14NP+ 2 143.0858 -1.02
144.0936 C7H15NP+ 2 144.0937 -0.57
145.0649 C10H9O+ 3 145.0648 0.49
148.0869 C8H10N3+ 2 148.0869 -0.41
149.0155 C5H9ClNP+ 3 149.0156 -0.67
151.031 C9H8Cl+ 3 151.0309 0.41
152.0823 C7H10N3O+ 1 152.0818 3.11
153.0465 C9H10Cl+ 3 153.0466 -0.37
153.0697 C12H9+ 2 153.0699 -0.92
154.0777 C12H10+ 2 154.0777 -0.02
155.0008 C6H4ClN2O+ 4 155.0007 0.82
155.0605 C6H10N3P+ 3 155.0607 -0.99
155.0856 C12H11+ 2 155.0855 0.29
156.0935 C12H12+ 2 156.0934 0.78
159.0803 C11H11O+ 3 159.0804 -0.98
162.0232 C10H7Cl+ 3 162.0231 0.46
163.0309 C10H8Cl+ 3 163.0309 -0.28
165.0465 C10H10Cl+ 3 165.0466 -0.16
169.076 C11H9N2+ 3 169.076 -0.29
169.1012 C13H13+ 2 169.1012 -0.14
175.0309 C11H8Cl+ 3 175.0309 0.23
177.0466 C11H10Cl+ 3 177.0466 0.25
189.0471 C8H13ClNP+ 3 189.0469 1.42
216.0934 C13H15NP+ 1 216.0937 -1.04
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
55.0543 2283.3 2
57.0335 1176.1 1
57.0699 2733.9 2
58.0651 1277.1 1
63.0229 2793.1 2
65.0385 3286.5 3
67.0542 13125.6 12
69.0699 22237.3 20
70.04 257487.3 236
73.0647 10103 9
79.0542 43237.1 39
81.0699 27034.6 24
84.0444 1777 1
84.0809 5464.4 5
85.0284 2467.6 2
86.0964 8514.1 7
89.0386 36407.7 33
90.0464 8161.1 7
91.0543 42642.4 39
93.07 12773.2 11
95.0492 23209.8 21
95.0856 6081.7 5
98.9842 29025.7 26
98.9996 14593.5 13
102.0463 1411.9 1
103.0543 118734.6 109
104.0621 2670.8 2
105.0447 5303.8 4
105.0699 15615.9 14
107.0856 12396.8 11
109.0647 5069.7 4
110.0713 2033.6 1
113.0151 1903.6 1
115.0543 42094.6 38
116.062 43953.9 40
117.0698 9972.3 9
119.0858 2852.8 2
120.0809 16401.1 15
120.9954 1545 1
121.0644 1473.8 1
123.0678 5833.3 5
125.0153 1085709.8 999
127.0542 2888.1 2
128.062 99789.9 91
129.0699 19307.3 17
130.0647 1338.9 1
130.0777 22582.6 20
131.0856 3219.5 2
133.0648 2746.3 2
133.1007 1394 1
136.0758 2749.3 2
139.0309 105433.8 97
141.0698 43503.9 40
142.0778 97225.8 89
143.0857 6848.6 6
144.0936 5490.8 5
145.0649 31060.2 28
148.0869 6409.7 5
149.0155 18368.1 16
151.031 76198.8 70
152.0823 1768.5 1
153.0465 2924.3 2
153.0697 2654.9 2
154.0777 4987.8 4
155.0008 1391.4 1
155.0605 18890.5 17
155.0856 18001.5 16
156.0935 16704.7 15
159.0803 6430.2 5
162.0232 7957.5 7
163.0309 49147.3 45
165.0465 14379.8 13
169.076 2166.5 1
169.1012 16411.8 15
175.0309 1914.9 1
177.0466 21864.7 20
189.0471 2242.9 2
216.0934 1457.4 1
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