ACCESSION: MSBNK-Eawag_Additional_Specs-ET010103
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 101
CH$NAME: CLC_317.1417_14.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H21ClN2O
CH$EXACT_MASS: 316.1342
CH$SMILES: N/A
CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1415
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$SPLASH: splash10-0udl-1290000000-cf510eabf20fd368c6d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.59
70.0651 C4H8N+ 1 70.0651 -0.08
72.0808 C4H10N+ 1 72.0808 0.06
77.0389 C6H5+ 1 77.0386 3.94
84.0682 C4H8N2+ 1 84.0682 -0.59
85.0886 C5H11N+ 1 85.0886 -0.13
91.0542 C7H7+ 1 91.0542 -0.84
99.0917 C5H11N2+ 1 99.0917 0.05
100.0995 C5H12N2+ 1 100.0995 -0.2
101.1072 C5H13N2+ 1 101.1073 -0.94
103.054 C8H7+ 1 103.0542 -2.3
104.062 C8H8+ 1 104.0621 -0.3
105.0333 C7H5O+ 1 105.0335 -2.2
125.0153 C7H6Cl+ 1 125.0153 0.13
130.0652 C9H8N+ 1 130.0651 0.73
137.0151 C8H6Cl+ 1 137.0153 -1.13
138.0231 C8H7Cl+ 1 138.0231 0.08
153.0699 C12H9+ 1 153.0699 0.15
154.0776 C12H10+ 1 154.0777 -0.98
161.1072 C10H13N2+ 1 161.1073 -0.46
164.0262 C9H7ClN+ 2 164.0262 0.04
165.0697 C13H9+ 1 165.0699 -1.31
166.0777 C13H10+ 1 166.0777 0.05
179.0855 C14H11+ 1 179.0855 0.02
181.0644 C13H9O+ 2 181.0648 -1.89
182.0727 C13H10O+ 2 182.0726 0.29
183.0805 C13H11O+ 2 183.0804 0.32
189.0465 C12H10Cl+ 1 189.0466 -0.34
189.1391 C12H17N2+ 1 189.1386 2.3
193.0758 C13H9N2+ 1 193.076 -1.01
194.0962 C14H12N+ 1 194.0964 -1.32
195.0692 C10H12ClN2+ 1 195.0684 4.34
199.0309 C13H8Cl+ 1 199.0309 -0.07
201.0465 C13H10Cl+ 1 201.0466 -0.17
206.0964 C15H12N+ 1 206.0964 0.02
214.0541 C14H11Cl+ 1 214.0544 -1.31
215.062 C14H12Cl+ 1 215.0622 -1.14
216.0569 C16H8O+ 2 216.057 -0.4
217.0416 C13H10ClO+ 1 217.0415 0.6
228.0575 C14H11ClN+ 2 228.0575 0.03
229.0653 C14H12ClN+ 2 229.0653 0.09
240.0575 C15H11ClN+ 2 240.0575 0.07
241.0652 C15H12ClN+ 2 241.0653 -0.28
242.0731 C15H13ClN+ 2 242.0731 -0.18
256.0886 C16H15ClN+ 1 256.0888 -0.56
285.1152 C17H18ClN2+ 1 285.1153 -0.47
299.1304 C18H20ClN2+ 1 299.131 -1.95
300.1385 C18H21ClN2+ 1 300.1388 -1.06
317.1414 C18H22ClN2O+ 1 317.1415 -0.46
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
56.0495 98894.4 17
57.0573 7386.8 1
58.0652 908989.8 156
70.0651 163095.7 28
72.0808 143446 24
77.0389 7919.3 1
84.0682 25649.9 4
85.0886 99110.2 17
91.0542 14058.2 2
99.0917 896858.3 154
100.0995 556989.4 95
101.1072 10026.4 1
103.054 26811.9 4
104.062 315021.1 54
105.0333 7458.4 1
125.0153 13988.3 2
130.0652 37494 6
137.0151 20756.1 3
138.0231 210344.5 36
153.0699 115199.8 19
154.0776 25088.8 4
161.1072 8036.5 1
164.0262 30931.8 5
165.0697 317211 54
166.0777 997012.5 171
179.0855 554353.6 95
181.0644 28213.7 4
182.0727 38719.3 6
183.0805 58562 10
189.0465 69078.2 11
189.1391 7697.2 1
193.0758 95816.8 16
194.0962 11801.3 2
195.0692 6416.6 1
199.0309 25710 4
201.0465 5799298.5 999
206.0964 959484 165
214.0541 33797 5
215.062 15020.1 2
216.0569 11231 1
217.0416 70284.5 12
228.0575 1886833.5 325
229.0653 348307.1 60
240.0575 2585770.2 445
241.0652 548879.1 94
242.0731 1442826.6 248
256.0886 63285 10
285.1152 41423.9 7
299.1304 21735.1 3
300.1385 8989.8 1
317.1414 26012 4
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