ACCESSION: MSBNK-Eawag_Additional_Specs-ET010106
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-1910000000-e63b88c0cac40a117f1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.33
56.0495 C3H6N+ 1 56.0495 0.61
57.0574 C3H7N+ 1 57.0573 1.57
58.0652 C3H8N+ 1 58.0651 0.59
70.0651 C4H8N+ 1 70.0651 0.06
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0808 C4H10N+ 1 72.0808 0.06
75.023 C6H3+ 1 75.0229 0.45
77.0383 C6H5+ 1 77.0386 -3.85
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.34
83.0603 C4H7N2+ 1 83.0604 -1.02
84.0682 C4H8N2+ 1 84.0682 0
89.0383 C7H5+ 1 89.0386 -3.56
91.0542 C7H7+ 1 91.0542 0.15
95.0492 C6H7O+ 2 95.0491 0.2
99.0917 C5H11N2+ 1 99.0917 -0.05
102.0463 C8H6+ 1 102.0464 -0.7
103.0542 C8H7+ 1 103.0542 0.03
104.062 C8H8+ 1 104.0621 -0.59
105.0446 C6H5N2+ 1 105.0447 -0.81
105.07 C8H9+ 1 105.0699 1.27
112.0076 C6H5Cl+ 1 112.0074 1.44
115.054 C9H7+ 1 115.0542 -2.4
116.0495 C8H6N+ 1 116.0495 0.04
117.0576 C8H7N+ 1 117.0573 2.22
118.0651 C8H8N+ 1 118.0651 0.12
125.0153 C7H6Cl+ 1 125.0153 0.45
128.0495 C9H6N+ 1 128.0495 -0.04
130.0652 C9H8N+ 1 130.0651 0.34
134.06 C8H8NO+ 2 134.06 -0.08
137.0153 C8H6Cl+ 1 137.0153 -0.03
138.0106 C7H5ClN+ 2 138.0105 0.56
138.0231 C8H7Cl+ 1 138.0231 0.29
139.0059 C6H4ClN2+ 2 139.0058 1.35
139.0306 C8H8Cl+ 1 139.0309 -2.19
139.0537 C11H7+ 1 139.0542 -4
146.06 C9H8NO+ 2 146.06 0.07
150.0106 C8H5ClN+ 2 150.0105 0.78
152.062 C12H8+ 1 152.0621 -0.14
153.0698 C12H9+ 1 153.0699 -0.5
154.0776 C12H10+ 1 154.0777 -0.73
160.0757 C10H10NO+ 2 160.0757 -0.13
162.0105 C9H5ClN+ 2 162.0105 0.04
163.0538 C13H7+ 1 163.0542 -2.86
164.0262 C9H7ClN+ 2 164.0262 0.04
164.0616 C13H8+ 1 164.0621 -3
165.0699 C13H9+ 1 165.0699 0.38
166.0777 C13H10+ 1 166.0777 0.05
167.0854 C13H11+ 1 167.0855 -0.94
168.0566 C12H8O+ 2 168.057 -2
178.0777 C14H10+ 1 178.0777 -0.01
179.0855 C14H11+ 1 179.0855 -0.21
180.021 C9H7ClNO+ 1 180.0211 -0.38
180.0935 C14H12+ 1 180.0934 0.99
181.0648 C13H9O+ 2 181.0648 -0.12
183.0804 C13H11O+ 2 183.0804 -0.23
193.0888 C14H11N+ 1 193.0886 0.82
194.0965 C14H12N+ 1 194.0964 0.43
195.0682 C10H12ClN2+ 2 195.0684 -0.88
199.0309 C13H8Cl+ 1 199.0309 -0.17
201.0466 C13H10Cl+ 1 201.0466 0.43
204.0807 C15H10N+ 1 204.0808 -0.47
205.0888 C15H11N+ 1 205.0886 0.83
206.0965 C15H12N+ 1 206.0964 0.31
216.0572 C16H8O+ 2 216.057 1.08
227.0495 C14H10ClN+ 2 227.0496 -0.39
228.0575 C14H11ClN+ 2 228.0575 0.03
240.0574 C15H11ClN+ 2 240.0575 -0.14
242.0733 C15H13ClN+ 2 242.0731 0.98
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0387 11745.2 2
56.0495 438555.9 87
57.0574 9271.4 1
58.0652 654546.6 130
70.0651 436246.2 87
71.0603 7189.8 1
72.0808 91632.6 18
75.023 10667.4 2
77.0383 14472.1 2
78.0464 255024 50
79.0542 12812.7 2
83.0603 7797 1
84.0682 63400.4 12
89.0383 21145.4 4
91.0542 93502.3 18
95.0492 36949.2 7
99.0917 193593.9 38
102.0463 60628.6 12
103.0542 592219.9 118
104.062 307107.4 61
105.0446 25154.3 5
105.07 29254.4 5
112.0076 22102.7 4
115.054 22962.6 4
116.0495 508619.9 101
117.0576 15608.9 3
118.0651 10872.6 2
125.0153 104872.9 20
128.0495 355441 71
130.0652 79111.5 15
134.06 110720.7 22
137.0153 138168.6 27
138.0106 79131.3 15
138.0231 97144.2 19
139.0059 12407.4 2
139.0306 16322.1 3
139.0537 19154.9 3
146.06 146989.7 29
150.0106 33351.1 6
152.062 90326.2 18
153.0698 40096.2 8
154.0776 20095.6 4
160.0757 7931.5 1
162.0105 51907.3 10
163.0538 9002.7 1
164.0262 54922.8 10
164.0616 24805.9 4
165.0699 4996674.5 999
166.0777 3271814 654
167.0854 7120.1 1
168.0566 29585.6 5
178.0777 316777.5 63
179.0855 320696.5 64
180.021 20324.4 4
180.0935 25082 5
181.0648 16029.4 3
183.0804 20464.5 4
193.0888 912928.4 182
194.0965 23014.9 4
195.0682 9185.3 1
199.0309 154771.7 30
201.0466 84710.4 16
204.0807 46525.4 9
205.0888 37318.8 7
206.0965 149839.1 29
216.0572 12100 2
227.0495 65067.4 13
228.0575 1439041 287
240.0574 383391.2 76
242.0733 37133.2 7
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