ACCESSION: MSBNK-Eawag_Additional_Specs-ET250501
RECORD_TITLE: TEB_M324c; LC-ESI-QFT; MS2; CE: 30; R=70000; [M+H]+
DATE: 2016.01.07
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 3 structure)
COMMENT: INTERNAL_ID 2505
CH$NAME: TEB_M324c
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H22ClN3O2
CH$EXACT_MASS: 323.1401
CH$SMILES: CC(C)(C)C(O)(CC(O)C1=CC=C(Cl)C=C1)CN1C=NC=N1
CH$IUPAC: InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)8-14(21)12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
CH$LINK: INCHIKEY
SCQIVKOIYXXGEW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891623
CH$LINK: PUBCHEM
CID:133052788
AC$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$MASS_SPECTROMETRY: RESOLUTION 70000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min
AC$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$FOCUSED_ION: BASE_PEAK 432.2382
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1473
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 1.99.7
PK$SPLASH: splash10-00di-9201000000-dc768800d3986f7d6685
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0701 C4H9+ 1 57.0699 4.61
59.0493 C3H7O+ 1 59.0491 2.18
67.0544 C5H7+ 1 67.0542 2.14
69.07 C5H9+ 1 69.0699 1.5
70.04 C2H4N3+ 1 70.04 0.38
71.0491 C4H7O+ 1 71.0491 -0.16
71.0856 C5H11+ 1 71.0855 1.31
72.0445 C3H6NO+ 1 72.0444 1.66
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 0.53
83.0856 C6H11+ 1 83.0855 1
85.0647 C5H9O+ 1 85.0648 -0.84
85.1015 C6H13+ 1 85.1012 4.15
86.0347 C2H4N3O+ 1 86.0349 -1.72
87.0441 C4H7O2+ 1 87.0441 0.16
89.0598 C4H9O2+ 1 89.0597 0.94
91.0543 C7H7+ 1 91.0542 1.24
93.0699 C7H9+ 1 93.0699 -0.07
95.0855 C7H11+ 1 95.0855 -0.49
97.0647 C6H9O+ 1 97.0648 -1.15
97.1011 C7H13+ 1 97.1012 -1.1
99.0805 C6H11O+ 1 99.0804 0.79
101.06 C5H9O2+ 1 101.0597 2.41
101.0962 C6H13O+ 1 101.0961 0.68
105.0701 C8H9+ 1 105.0699 2.13
107.0855 C8H11+ 1 107.0855 -0.25
109.065 C7H9O+ 2 109.0648 1.82
109.1011 C8H13+ 1 109.1012 -0.34
111.0804 C7H11O+ 1 111.0804 -0.37
111.1171 C8H15+ 1 111.1168 2.46
115.0758 C6H11O2+ 1 115.0754 3.86
117.0696 C9H9+ 1 117.0699 -2.79
117.091 C6H13O2+ 1 117.091 0.12
119.0491 C8H7O+ 2 119.0491 -0.09
119.0854 C9H11+ 1 119.0855 -1.4
121.1011 C9H13+ 1 121.1012 -0.39
123.1171 C9H15+ 1 123.1168 2.46
125.0154 C7H6Cl+ 1 125.0153 0.85
125.096 C8H13O+ 1 125.0961 -0.73
126.0218 C8H2N2+ 1 126.0212 4.53
133.1014 C10H13+ 1 133.1012 2.05
134.104 C3H12N5O+ 1 134.1036 2.79
135.1167 C10H15+ 1 135.1168 -0.79
139.0306 C8H8Cl+ 1 139.0309 -2.55
141.0101 C7H6ClO+ 1 141.0102 -0.77
145.1006 C11H13+ 1 145.1012 -3.77
145.1226 C8H17O2+ 1 145.1223 1.82
150.1027 C8H12N3+ 1 150.1026 0.51
151.0312 C9H8Cl+ 1 151.0309 1.89
153.0463 C9H10Cl+ 1 153.0466 -1.4
157.1014 C12H13+ 1 157.1012 1.55
159.1171 C12H15+ 1 159.1168 1.84
160.1197 C5H14N5O+ 1 160.1193 2.46
165.0463 C10H10Cl+ 1 165.0466 -1.6
168.1129 C8H14N3O+ 1 168.1131 -1.66
169.1016 C13H13+ 1 169.1012 2.62
173.1532 C10H21O2+ 1 173.1536 -2.4
179.0622 C11H12Cl+ 1 179.0622 -0.08
184.0276 C7H7ClN3O+ 3 184.0272 2.3
185.1334 C14H17+ 1 185.1325 4.99
191.062 C12H12Cl+ 1 191.0622 -1.02
191.1793 C14H23+ 1 191.1794 -0.72
207.0934 C13H16Cl+ 1 207.0935 -0.6
211.1483 C16H19+ 1 211.1481 1.01
219.0936 C14H16Cl+ 1 219.0935 0.44
229.1588 C16H21O+ 1 229.1587 0.34
288.1259 C16H19ClN3+ 1 288.1262 -0.94
324.1478 C16H23ClN3O2+ 1 324.1473 1.35
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
57.0701 28600.9 39
59.0493 13083.7 18
67.0544 2934 4
69.07 11245 15
70.04 715277.1 999
71.0491 3895.2 5
71.0856 7047.9 9
72.0445 1969.8 2
79.0542 1514.5 2
81.0699 15323.5 21
83.0856 7912.4 11
85.0647 8805.4 12
85.1015 1399.5 1
86.0347 1647.4 2
87.0441 2051.3 2
89.0598 22106.8 30
91.0543 1951.9 2
93.0699 6581.7 9
95.0855 11823.8 16
97.0647 9367.3 13
97.1011 29502.6 41
99.0805 8929.2 12
101.06 8566.5 11
101.0962 8751.1 12
105.0701 3569.8 4
107.0855 3683.4 5
109.065 3336.4 4
109.1011 9116.4 12
111.0804 2281.4 3
111.1171 2400.8 3
115.0758 1846.5 2
117.0696 1711.7 2
117.091 8722.2 12
119.0491 6636.3 9
119.0854 2738.3 3
121.1011 10276 14
123.1171 2913.2 4
125.0154 22822.5 31
125.096 2296.3 3
126.0218 6245.4 8
133.1014 1711.6 2
134.104 2007.9 2
135.1167 7032.2 9
139.0306 12229 17
141.0101 24087.5 33
145.1006 2747.1 3
145.1226 8228.8 11
150.1027 6049.5 8
151.0312 21708.8 30
153.0463 2542.3 3
157.1014 1913 2
159.1171 1918.9 2
160.1197 1836.4 2
165.0463 13857.6 19
168.1129 13191.2 18
169.1016 1624.5 2
173.1532 2609.5 3
179.0622 10119.4 14
184.0276 2278 3
185.1334 2398.7 3
191.062 1941.5 2
191.1793 3813.6 5
207.0934 28187.5 39
211.1483 7312.1 10
219.0936 10372.9 14
229.1588 9380.5 13
288.1259 15617.1 21
324.1478 139750.8 195
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