ACCESSION: MSBNK-Eawag_Additional_Specs-ET010104
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0gdi-2890000000-77c12238ddf4cb2c7502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
57.0573 C3H7N+ 1 57.0573 0.87
58.0652 C3H8N+ 1 58.0651 0.76
70.0651 C4H8N+ 1 70.0651 0.06
72.0808 C4H10N+ 1 72.0808 0.2
78.0464 C6H6+ 1 78.0464 -0.28
84.0683 C4H8N2+ 1 84.0682 0.96
85.0887 C5H11N+ 1 85.0886 0.7
91.0542 C7H7+ 1 91.0542 0.26
99.0917 C5H11N2+ 1 99.0917 0.36
100.0995 C5H12N2+ 1 100.0995 0.3
103.0542 C8H7+ 1 103.0542 0.03
104.062 C8H8+ 1 104.0621 -0.11
105.0698 C8H9+ 1 105.0699 -0.54
115.0544 C9H7+ 1 115.0542 1.77
116.05 C8H6N+ 1 116.0495 4.26
118.0651 C8H8N+ 1 118.0651 0.12
125.0153 C7H6Cl+ 1 125.0153 0.21
128.0492 C9H6N+ 1 128.0495 -2.31
130.0652 C9H8N+ 1 130.0651 0.57
137.0153 C8H6Cl+ 1 137.0153 0.55
138.0231 C8H7Cl+ 1 138.0231 0.22
139.0307 C8H8Cl+ 1 139.0309 -1.76
146.06 C9H8NO+ 2 146.06 -0.28
152.0619 C12H8+ 1 152.0621 -1
153.07 C12H9+ 1 153.0699 0.67
154.0778 C12H10+ 1 154.0777 0.38
161.1076 C10H13N2+ 1 161.1073 1.96
164.0262 C9H7ClN+ 2 164.0262 0.1
165.07 C13H9+ 1 165.0699 0.57
166.0778 C13H10+ 1 166.0777 0.29
178.077 C14H10+ 1 178.0777 -3.77
179.0856 C14H11+ 1 179.0855 0.3
180.0938 C14H12+ 1 180.0934 2.43
181.0645 C13H9O+ 2 181.0648 -1.33
182.0728 C13H10O+ 2 182.0726 1.17
183.0805 C13H11O+ 2 183.0804 0.59
189.0465 C12H10Cl+ 1 189.0466 -0.13
189.1383 C12H17N2+ 1 189.1386 -1.88
193.0757 C13H9N2+ 1 193.076 -1.79
194.0969 C14H12N+ 1 194.0964 2.34
195.068 C10H12ClN2+ 2 195.0684 -2.01
199.0311 C13H8Cl+ 1 199.0309 0.78
201.0466 C13H10Cl+ 1 201.0466 0.28
204.0804 C15H10N+ 1 204.0808 -1.94
205.0888 C15H11N+ 1 205.0886 1.07
206.0965 C15H12N+ 1 206.0964 0.41
207.1037 C15H13N+ 1 207.1043 -2.51
213.0469 C14H10Cl+ 1 213.0466 1.81
214.0545 C14H11Cl+ 1 214.0544 0.56
215.0623 C14H12Cl+ 1 215.0622 0.44
216.0576 C13H11ClN+ 2 216.0575 0.72
223.0993 C12H16ClN2+ 2 223.0997 -1.63
227.0496 C14H10ClN+ 2 227.0496 0.01
228.0575 C14H11ClN+ 2 228.0575 0.29
229.065 C17H9O+ 2 229.0648 0.91
240.0575 C15H11ClN+ 2 240.0575 0.28
242.0731 C15H13ClN+ 2 242.0731 0.11
244.0894 C15H15ClN+ 2 244.0888 2.65
256.0887 C16H15ClN+ 1 256.0888 -0.09
285.1158 C17H18ClN2+ 1 285.1153 1.78
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
56.0495 183317.4 44
57.0573 7715.2 1
58.0652 898681.4 218
70.0651 306062 74
72.0808 170465.7 41
78.0464 48154.1 11
84.0683 46665.9 11
85.0887 55763.6 13
91.0542 43959.9 10
99.0917 752319.6 183
100.0995 121683.3 29
103.0542 175231.2 42
104.062 629391.1 153
105.0698 20518.2 4
115.0544 4315.2 1
116.05 8678.4 2
118.0651 4318 1
125.0153 51158.9 12
128.0492 16449.2 4
130.0652 74217 18
137.0153 124602 30
138.0231 340653.1 82
139.0307 21511.4 5
146.06 15879.3 3
152.0619 27781.9 6
153.07 151320.8 36
154.0778 41380.4 10
161.1076 10199.2 2
164.0262 52868.5 12
165.07 1357751.1 330
166.0778 4103624 999
178.077 25991.5 6
179.0856 812373.1 197
180.0938 23264.2 5
181.0645 31316.2 7
182.0728 18161.6 4
183.0805 144187.3 35
189.0465 13331.9 3
189.1383 11656.4 2
193.0757 227009.1 55
194.0969 31593.8 7
195.068 9718.8 2
199.0311 75192.1 18
201.0466 3022856.8 735
204.0804 4309.7 1
205.0888 9418.2 2
206.0965 826310.1 201
207.1037 7019.1 1
213.0469 15294.5 3
214.0545 9168.3 2
215.0623 60732.1 14
216.0576 21106.9 5
223.0993 16825.2 4
227.0496 12745.1 3
228.0575 3087774.2 751
229.065 24253.3 5
240.0575 1863982.5 453
242.0731 789307 192
244.0894 9023.5 2
256.0887 26595.9 6
285.1158 32629.8 7
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