ACCESSION: MSBNK-Eawag_Additional_Specs-ET010105
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-1930000000-89c336a1c9b2a2f0a9b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0573 C3H7N+ 1 57.0573 0.34
58.0652 C3H8N+ 1 58.0651 0.76
70.0651 C4H8N+ 1 70.0651 0.2
71.0604 C3H7N2+ 1 71.0604 0.22
72.0808 C4H10N+ 1 72.0808 -0.22
77.0387 C6H5+ 1 77.0386 1.47
78.0464 C6H6+ 1 78.0464 -0.02
84.0682 C4H8N2+ 1 84.0682 -0.23
85.0886 C5H11N+ 1 85.0886 -0.48
91.0542 C7H7+ 1 91.0542 0.15
95.0491 C6H7O+ 1 95.0491 -0.12
99.0917 C5H11N2+ 1 99.0917 0.05
100.0995 C5H12N2+ 1 100.0995 0.5
102.0465 C8H6+ 1 102.0464 0.67
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.3
105.0449 C6H5N2+ 1 105.0447 1.48
105.07 C8H9+ 1 105.0699 1.08
112.0074 C6H5Cl+ 1 112.0074 -0.08
116.0495 C8H6N+ 1 116.0495 -0.05
118.0652 C8H8N+ 1 118.0651 0.38
125.0153 C7H6Cl+ 1 125.0153 0.37
128.0495 C9H6N+ 1 128.0495 -0.04
130.0651 C9H8N+ 1 130.0651 0.11
134.0602 C8H8NO+ 2 134.06 1.27
137.0153 C8H6Cl+ 1 137.0153 0.04
138.011 C7H5ClN+ 1 138.0105 3.24
138.023 C8H7Cl+ 1 138.0231 -0.57
139.0057 C6H4ClN2+ 2 139.0058 -0.09
139.0307 C8H8Cl+ 1 139.0309 -1.83
146.0601 C9H8NO+ 2 146.06 0.68
152.062 C12H8+ 1 152.0621 -0.34
153.0699 C12H9+ 1 153.0699 0.09
154.0777 C12H10+ 1 154.0777 -0.01
161.1076 C10H13N2+ 1 161.1073 1.71
162.011 C9H5ClN+ 1 162.0105 3.13
164.0263 C9H7ClN+ 2 164.0262 0.65
164.0628 C13H8+ 1 164.0621 4.87
165.07 C13H9+ 1 165.0699 0.75
166.0777 C13H10+ 1 166.0777 0.05
167.0848 C13H11+ 1 167.0855 -4.05
178.0778 C14H10+ 1 178.0777 0.33
179.0856 C14H11+ 1 179.0855 0.13
180.0211 C9H7ClNO+ 1 180.0211 0.07
180.0933 C14H12+ 1 180.0934 -0.57
181.0648 C13H9O+ 2 181.0648 -0.23
183.0804 C13H11O+ 2 183.0804 -0.01
189.1386 C12H17N2+ 1 189.1386 -0.13
193.0753 C13H9N2+ 1 193.076 -3.86
193.089 C14H11N+ 1 193.0886 1.86
194.0965 C14H12N+ 1 194.0964 0.12
195.0688 C10H12ClN2+ 2 195.0684 2.45
199.0309 C13H8Cl+ 1 199.0309 -0.07
201.0466 C13H10Cl+ 1 201.0466 0.03
204.0811 C15H10N+ 1 204.0808 1.59
205.0884 C15H11N+ 1 205.0886 -1.03
206.0965 C15H12N+ 1 206.0964 0.41
207.1046 C15H13N+ 1 207.1043 1.59
213.0469 C14H10Cl+ 1 213.0466 1.48
215.062 C14H12Cl+ 1 215.0622 -0.9
216.0576 C13H11ClN+ 2 216.0575 0.59
228.0575 C14H11ClN+ 2 228.0575 0.16
240.0575 C15H11ClN+ 2 240.0575 0.03
242.0732 C15H13ClN+ 2 242.0731 0.23
256.0886 C16H15ClN+ 1 256.0888 -0.68
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
56.0495 294479.2 62
57.0573 9733.2 2
58.0652 746940.7 159
70.0651 417318.2 89
71.0604 9001 1
72.0808 139310.9 29
77.0387 7427.1 1
78.0464 136107 29
84.0682 53986.2 11
85.0886 15822.8 3
91.0542 62841.9 13
95.0491 12378.5 2
99.0917 401969.7 85
100.0995 16048.2 3
102.0465 12534 2
103.0542 407561.1 87
104.062 500452.8 106
105.0449 8878.1 1
105.07 30910.4 6
112.0074 11722.9 2
116.0495 115559.3 24
118.0652 12521 2
125.0153 87149.3 18
128.0495 142725.8 30
130.0651 107014.9 22
134.0602 26211.9 5
137.0153 169233.2 36
138.011 24683 5
138.023 223392.4 47
139.0057 11116.5 2
139.0307 23573.4 5
146.0601 97995.6 20
152.062 63834.3 13
153.0699 69549.4 14
154.0777 35067.9 7
161.1076 10282.8 2
162.011 13254.5 2
164.0263 71934.5 15
164.0628 7761 1
165.07 2723619.5 582
166.0777 4673607.5 999
167.0848 11570.7 2
178.0778 116038.5 24
179.0856 568034.6 121
180.0211 11301.9 2
180.0933 36820.2 7
181.0648 20870.7 4
183.0804 73870 15
189.1386 7190.1 1
193.0753 68873 14
193.089 283723.1 60
194.0965 31057.3 6
195.0688 7501.4 1
199.0309 120810.4 25
201.0466 594529.6 127
204.0811 19563.4 4
205.0884 24569.5 5
206.0965 420077.5 89
207.1046 10358.1 2
213.0469 12428.6 2
215.062 32612 6
216.0576 21282.2 4
228.0575 2556900.5 546
240.0575 938435.2 200
242.0732 207348.3 44
256.0886 7956.3 1
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