ACCESSION: MSBNK-Eawag_Additional_Specs-ET201501
RECORD_TITLE: PRZ_M310; 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 2015
CH$NAME: PRZ_M310
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14Cl3NO2
CH$EXACT_MASS: 309.0090
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3
CH$LINK: INCHIKEY
UYGPHUXNXJCWGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34451941
CH$LINK: COMPTOX
DTXSID00891617
CH$LINK: PUBCHEM
CID:133052773
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 16.8 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 267.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 310.0163
MS$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: splash10-03di-1419000000-7e84a06cdd762c2cbd19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3
57.0699 C4H9+ 1 57.0699 -0.11
59.0491 C3H7O+ 1 59.0491 -0.32
67.0541 C5H7+ 1 67.0542 -1.46
69.0698 C5H9+ 1 69.0699 -0.58
70.0288 C3H4NO+ 1 70.0287 0.88
70.0651 C4H8N+ 1 70.0651 0.11
71.0855 C5H11+ 1 71.0855 0.31
72.0444 C3H6NO+ 1 72.0444 -0.45
72.0808 C4H10N+ 1 72.0808 0.49
81.07 C6H9+ 1 81.0699 1.61
83.0853 C6H11+ 1 83.0855 -2.19
85.0285 C4H5O2+ 1 85.0284 0.52
85.0649 C5H9O+ 2 85.0648 1.14
85.0887 C5H11N+ 1 85.0886 0.89
85.1011 C6H13+ 1 85.1012 -0.4
86.0964 C5H12N+ 1 86.0964 -0.01
87.0441 C4H7O2+ 2 87.0441 0.86
93.07 C7H9+ 1 93.0699 1.18
95.0856 C7H11+ 1 95.0855 0.6
97.0648 C6H9O+ 2 97.0648 0.05
97.101 C7H13+ 1 97.1012 -1.53
99.0805 C6H11O+ 2 99.0804 0.28
100.0757 C5H10NO+ 1 100.0757 0.55
101.0598 C5H9O2+ 2 101.0597 0.91
103.0753 C5H11O2+ 1 103.0754 -0.62
105.0699 C8H9+ 1 105.0699 -0.09
106.0497 C3H8NO3+ 1 106.0499 -1.43
106.0734 C3H10N2O2+ 1 106.0737 -2.92
108.0525 C2H8N2O3+ 1 108.0529 -4.07
109.1012 C8H13+ 1 109.1012 0.16
114.0914 C6H12NO+ 1 114.0913 0.57
115.039 C2H10ClNO2+ 1 115.0395 -4.18
117.0698 C9H9+ 1 117.0699 -1.04
117.091 C6H13O2+ 1 117.091 -0.02
119.0256 C5H8ClO+ 1 119.0258 -1.73
119.0492 C8H7O+ 2 119.0491 0.46
120.0525 C3H8N2O3+ 1 120.0529 -3.69
121.1011 C9H13+ 1 121.1012 -0.89
123.1167 C9H15+ 1 123.1168 -0.7
125.096 C8H13O+ 1 125.0961 -0.36
127.1119 C8H15O+ 1 127.1117 1.44
131.086 C10H11+ 1 131.0855 3.44
133.1012 C10H13+ 1 133.1012 0.17
135.0807 C9H11O+ 2 135.0804 1.82
135.1168 C10H15+ 1 135.1168 0.06
141.9934 C2H6Cl2N3+ 2 141.9933 0.34
145.1012 C11H13+ 1 145.1012 0.01
146.1049 C6H14N2O2+ 1 146.105 -0.85
147.0804 C10H11O+ 2 147.0804 -0.01
151.1118 C10H15O+ 1 151.1117 0.63
153.1025 C8H13N2O+ 1 153.1022 1.98
159.1017 C8H15O3+ 1 159.1016 1.06
162.0991 C6H14N2O3+ 1 162.0999 -4.82
163.0756 C10H11O2+ 2 163.0754 1.2
163.1115 C11H15O+ 1 163.1117 -1.47
171.1016 C9H15O3+ 1 171.1016 0.05
173.0958 C12H13O+ 1 173.0961 -1.44
174.0994 C7H14N2O3+ 1 174.0999 -3.03
175.1111 C12H15O+ 1 175.1117 -3.41
181.086 C10H13O3+ 1 181.0859 0.65
191.1063 C12H15O2+ 1 191.1067 -1.92
193.1219 C10H15N3O+ 1 193.121 4.83
282.0216 C11H15Cl3NO+ 1 282.0214 0.73
310.0163 C12H15Cl3NO2+ 1 310.0163 0.18
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
55.0177 955.2 1
57.0699 1548.9 2
59.0491 5412.3 7
67.0541 1069.7 1
69.0698 2132.9 3
70.0288 14373.2 20
70.0651 11067.3 15
71.0855 2881.9 4
72.0444 16584.4 23
72.0808 1400.9 2
81.07 2096 3
83.0853 1701.4 2
85.0285 7020.1 10
85.0649 1314.8 1
85.0887 2556.8 3
85.1011 2001.1 2
86.0964 14084.6 20
87.0441 1475.1 2
93.07 1790.9 2
95.0856 5214.2 7
97.0648 5920.2 8
97.101 2032.4 2
99.0805 1553 2
100.0757 1262.2 1
101.0598 31877.9 45
103.0753 1351.5 1
105.0699 14130.7 20
106.0497 1558.1 2
106.0734 2839 4
108.0525 1055.1 1
109.1012 6288.7 9
114.0914 154893.1 223
115.039 14213 20
117.0698 1366.3 1
117.091 2061 2
119.0256 1622.7 2
119.0492 17707.4 25
120.0525 9562 13
121.1011 5058.5 7
123.1167 2587.4 3
125.096 10418.2 15
127.1119 2383.8 3
131.086 1121 1
133.1012 2188.9 3
135.0807 1175.9 1
135.1168 1522.2 2
141.9934 2158.5 3
145.1012 5688.3 8
146.1049 4212.1 6
147.0804 1082.3 1
151.1118 2490.5 3
153.1025 1318.4 1
159.1017 1319.9 1
162.0991 1142.6 1
163.0756 4732.9 6
163.1115 1320.8 1
171.1016 1417.7 2
173.0958 9239.6 13
174.0994 11778.9 16
175.1111 1381.6 1
181.086 2321.2 3
191.1063 1570.1 2
193.1219 2161.2 3
282.0216 102090.5 147
310.0163 693519.2 999
//
