ACCESSION: MSBNK-Eawag_Additional_Specs-ET010102
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0udl-1192000000-2e1124f2124d4e765271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.97
58.0652 C3H8N+ 1 58.0651 0.59
70.0652 C4H8N+ 1 70.0651 0.35
72.0808 C4H10N+ 1 72.0808 0.06
84.0683 C4H8N2+ 1 84.0682 0.84
85.0886 C5H11N+ 1 85.0886 -0.01
99.0917 C5H11N2+ 1 99.0917 0.46
100.0995 C5H12N2+ 1 100.0995 0
101.1073 C5H13N2+ 1 101.1073 -0.54
104.0619 C8H8+ 1 104.0621 -1.27
105.0335 C7H5O+ 2 105.0335 0.27
125.0152 C7H6Cl+ 1 125.0153 -0.43
130.0656 C9H8N+ 1 130.0651 3.57
138.0107 C7H5ClN+ 1 138.0105 1.57
138.0231 C8H7Cl+ 1 138.0231 0.22
153.0702 C12H9+ 1 153.0699 1.98
179.0855 C14H11+ 1 179.0855 -0.04
182.0732 C10H13ClN+ 2 182.0731 0.75
189.0465 C12H10Cl+ 1 189.0466 -0.13
189.1385 C12H17N2+ 1 189.1386 -0.66
199.0302 C13H8Cl+ 1 199.0309 -3.39
201.0466 C13H10Cl+ 1 201.0466 0.13
206.0964 C15H12N+ 1 206.0964 0.02
214.0543 C14H11Cl+ 1 214.0544 -0.46
216.0576 C13H11ClN+ 2 216.0575 0.59
217.0416 C13H10ClO+ 1 217.0415 0.6
223.0996 C12H16ClN2+ 2 223.0997 -0.01
228.0575 C14H11ClN+ 2 228.0575 0.03
229.0654 C14H12ClN+ 2 229.0653 0.57
240.0575 C15H11ClN+ 2 240.0575 0.19
241.0653 C15H12ClN+ 2 241.0653 0.3
242.0731 C15H13ClN+ 2 242.0731 0.07
256.0884 C16H15ClN+ 1 256.0888 -1.26
285.1159 C17H18ClN2+ 1 285.1153 2.13
299.131 C18H20ClN2+ 1 299.131 0.19
300.1388 C18H21ClN2+ 1 300.1388 0.17
317.1416 C18H22ClN2O+ 1 317.1415 0.29
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0495 53430.4 10
58.0652 610934.9 117
70.0652 90506.1 17
72.0808 119119.1 22
84.0683 17014.5 3
85.0886 82217.4 15
99.0917 1229208.2 236
100.0995 1738176.1 334
101.1073 33879 6
104.0619 41997.6 8
105.0335 11180.9 2
125.0152 8245.5 1
130.0656 12163 2
138.0107 8774.6 1
138.0231 25074.5 4
153.0702 27752.1 5
179.0855 73962.6 14
182.0732 14481.8 2
189.0465 75338.4 14
189.1385 17879.7 3
199.0302 7521.5 1
201.0466 5189847 999
206.0964 372108.1 71
214.0543 16642.6 3
216.0576 9499.4 1
217.0416 402873.2 77
223.0996 13791.7 2
228.0575 247665.2 47
229.0654 695069.6 133
240.0575 1289366.8 248
241.0653 3048947.5 586
242.0731 2036483.8 392
243.0808 102429.4063 19
256.0884 62635.7 12
285.1159 26689.2 5
299.131 126535.1 24
300.1388 709543.8 136
317.1416 2400242 462
//
