ACCESSION: MSBNK-Eawag_Additional_Specs-ET250303
RECORD_TITLE: TEB_M404; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-05br-3953000000-968bae8b184837ae9f63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 -0.44
57.0699 C4H9+ 1 57.0699 -0.38
60.0809 C3H10N+ 1 60.0808 1.4
67.0388 CH7O3+ 1 67.039 -2.08
67.0542 C5H7+ 2 67.0542 0.24
69.0699 C5H9+ 2 69.0699 0.19
70.04 C2H4N3+ 1 70.04 0.07
72.0808 C4H10N+ 2 72.0808 0.38
73.0648 C4H9O+ 2 73.0648 0.12
79.0542 C6H7+ 2 79.0542 0.18
81.0699 C6H9+ 2 81.0699 0.29
83.0491 C5H7O+ 2 83.0491 -0.8
84.0444 C4H6NO+ 2 84.0444 -0.1
84.0809 C5H10N+ 2 84.0808 1.7
85.0285 C4H5O2+ 3 85.0284 1.33
86.0964 C5H12N+ 2 86.0964 0.26
88.0392 C3H6NO2+ 1 88.0393 -0.94
91.0541 C7H7+ 2 91.0542 -1.39
93.0699 C7H9+ 2 93.0699 0.61
95.0855 C7H11+ 2 95.0855 0.2
98.9842 H4O4P+ 2 98.9842 0.46
105.0698 C8H9+ 2 105.0699 -0.38
107.0856 C8H11+ 2 107.0855 0.32
109.0646 C7H9O+ 2 109.0648 -2
110.0713 C5H8N3+ 1 110.0713 0.41
116.0615 C9H8+ 1 116.0621 -4.82
119.0854 C9H11+ 2 119.0855 -1.02
120.0806 C8H10N+ 2 120.0808 -1.09
120.9954 C5H2N2P+ 1 120.995 3.48
121.1014 C5H16NP+ 2 121.1015 -1
125.0152 C7H6Cl+ 3 125.0153 -0.27
126.0221 C4H5N3P+ 1 126.0216 4.04
128.0619 C10H8+ 2 128.0621 -1.38
129.1023 C6H13N2O+ 3 129.1022 0.65
133.1015 C10H13+ 2 133.1012 2.24
135.1169 C10H15+ 2 135.1168 0.28
137.0959 C9H13O+ 3 137.0961 -1.21
138.0219 C5H5N3P+ 2 138.0216 2.49
139.0309 C8H8Cl+ 3 139.0309 -0.33
141.0098 C6H6O2P+ 3 141.01 -1.16
142.0778 C11H10+ 2 142.0777 0.94
143.0857 C7H14NP+ 2 143.0858 -0.7
145.0649 C10H9O+ 4 145.0648 0.7
145.1015 C7H16NP+ 2 145.1015 -0.03
147.1168 C11H15+ 2 147.1168 -0.07
149.0154 C5H9ClNP+ 3 149.0156 -0.97
149.1327 C7H20NP+ 2 149.1328 -0.39
151.031 C9H8Cl+ 3 151.0309 0.51
153.0465 C9H10Cl+ 3 153.0466 -0.18
155.0604 C10H7N2+ 3 155.0604 0.03
156.0327 C6H7ClN3+ 2 156.0323 2.44
156.0939 C8H15NP+ 2 156.0937 1.23
159.1172 C8H18NP+ 2 159.1171 0.66
161.1319 C12H17+ 1 161.1325 -3.36
163.0309 C10H8Cl+ 3 163.0309 0.1
164.1186 C9H14N3+ 1 164.1182 2.46
165.0467 C10H10Cl+ 3 165.0466 0.58
167.026 C5H11ClNOP+ 3 167.0261 -0.66
169.1008 C13H13+ 2 169.1012 -2.13
174.1271 C12H16N+ 1 174.1277 -3.38
177.0466 C11H10Cl+ 3 177.0466 0.08
179.0622 C11H12Cl+ 3 179.0622 0.01
181.0415 C10H10ClO+ 3 181.0415 -0.09
183.1171 C10H18NP+ 2 183.1171 -0.36
184.1247 C14H16+ 2 184.1247 0.43
189.1633 C14H21+ 2 189.1638 -2.53
191.0621 C11H12OP+ 3 191.062 0.46
193.0779 C12H14Cl+ 3 193.0779 0.18
194.0478 C8H9N3OP+ 4 194.0478 -0.11
201.1637 C15H21+ 2 201.1638 -0.54
207.0936 C13H16Cl+ 3 207.0935 0.29
213.1636 C16H21+ 2 213.1638 -0.62
219.0937 C10H19ClNP+ 3 219.0938 -0.69
237.1041 C14H18ClO+ 3 237.1041 0.25
247.1698 C16H23O2+ 1 247.1693 2.29
250.0743 C12H13ClN3O+ 6 250.0742 0.53
257.0604 C11H15ClN2OP+ 3 257.0605 -0.38
288.1263 C16H19ClN3+ 2 288.1262 0.36
289.1285 C10H24ClNO6+ 5 289.1287 -0.68
306.1368 C16H21ClN3O+ 2 306.1368 0.22
307.1413 C16H21NO5+ 3 307.1414 -0.44
324.148 C16H23ClN3O2+ 2 324.1473 2.08
386.1032 C16H22ClN3O4P+ 1 386.1031 0.26
404.1138 C16H24ClN3O5P+ 1 404.1137 0.24
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
57.0335 2931 6
57.0699 2809.5 6
60.0809 1511.4 3
67.0388 1239.8 2
67.0542 3136.7 6
69.0699 51850.9 114
70.04 383607.9 847
72.0808 1634.4 3
73.0648 23039 50
79.0542 4925.7 10
81.0699 26438.1 58
83.0491 1610.3 3
84.0444 1423 3
84.0809 2569.1 5
85.0285 1885.4 4
86.0964 18205.8 40
88.0392 1421.3 3
91.0541 1972.7 4
93.0699 9019.5 19
95.0855 9308.3 20
98.9842 18684.9 41
105.0698 3084.9 6
107.0856 52803.2 116
109.0646 1799.4 3
110.0713 2231.2 4
116.0615 1596.2 3
119.0854 5813.8 12
120.0806 18668.3 41
120.9954 2217 4
121.1014 2436 5
125.0152 330333.8 729
126.0221 3128.9 6
128.0619 3274.8 7
129.1023 1729.5 3
133.1015 1755.3 3
135.1169 2571.1 5
137.0959 2161.2 4
138.0219 6569.6 14
139.0309 128402.2 283
141.0098 1349.7 2
142.0778 6436.4 14
143.0857 2285.1 5
145.0649 1493.5 3
145.1015 1901.3 4
147.1168 2879.3 6
149.0154 2533.6 5
149.1327 1420.2 3
151.031 148883.8 328
153.0465 19469 43
155.0604 1260.2 2
156.0327 2659.6 5
156.0939 1376 3
159.1172 1955.6 4
161.1319 1610.1 3
163.0309 194280 429
164.1186 1412 3
165.0467 37797.2 83
167.026 5579.2 12
169.1008 1368.7 3
174.1271 2025.1 4
177.0466 200139.9 442
179.0622 24640.4 54
181.0415 19301.3 42
183.1171 6183.5 13
184.1247 9122.8 20
189.1633 1404.3 3
191.0621 37784.5 83
193.0779 6102.3 13
194.0478 12676 27
201.1637 1655.5 3
207.0936 18058.2 39
213.1636 1342.4 2
219.0937 239515.5 529
237.1041 34798.9 76
247.1698 2737.8 6
250.0743 53332.2 117
257.0604 1598.1 3
288.1263 417515.7 922
289.1285 1759.4 3
306.1368 452283.7 999
307.1413 1483.9 3
324.148 2077.8 4
386.1032 16676 36
404.1138 25995.5 57
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