ACCESSION: MSBNK-Eawag_Additional_Specs-ET160505
RECORD_TITLE: PRI_273.1234_9.3; 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 1605
CH$NAME: PRI_273.1234_9.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16N2O3
CH$EXACT_MASS: 272.1161
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 9.0 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 273.1234
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$SPLASH: splash10-01vk-3950000000-d9afde593a4d5929b5fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.57
55.0542 C4H7+ 1 55.0542 -0.12
57.0335 C3H5O+ 1 57.0335 0.33
69.0698 C5H9+ 1 69.0699 -1.26
71.0491 C4H7O+ 1 71.0491 -0.3
79.0542 C6H7+ 1 79.0542 -0.72
80.0493 C5H6N+ 1 80.0495 -1.82
81.0335 C5H5O+ 1 81.0335 0.23
91.0545 C7H7+ 1 91.0542 3.44
99.044 C5H7O2+ 1 99.0441 -0.36
117.057 C8H7N+ 1 117.0573 -2.57
129.0571 C9H7N+ 1 129.0573 -1.32
130.0528 C8H6N2+ 1 130.0525 2
130.0653 C9H8N+ 1 130.0651 1.03
131.0602 C8H7N2+ 1 131.0604 -1.26
132.0682 C8H8N2+ 1 132.0682 -0.15
134.06 C8H8NO+ 1 134.06 -0.6
142.0523 C9H6N2+ 1 142.0525 -1.62
143.0604 C9H7N2+ 1 143.0604 0.25
143.0724 C10H9N+ 1 143.073 -4.2
144.0682 C9H8N2+ 1 144.0682 0.14
145.076 C9H9N2+ 1 145.076 -0.03
155.0597 C10H7N2+ 1 155.0604 -4.16
156.0678 C10H8N2+ 1 156.0682 -2.24
157.076 C10H9N2+ 1 157.076 -0.03
158.0476 C9H6N2O+ 1 158.0475 0.54
158.0599 C10H8NO+ 1 158.06 -1.14
158.0839 C10H10N2+ 1 158.0838 0.06
159.0679 C10H9NO+ 1 159.0679 -0.03
160.0631 C9H8N2O+ 1 160.0631 -0.09
162.0424 C8H6N2O2+ 1 162.0424 -0.05
167.0731 C12H9N+ 1 167.073 0.89
168.068 C11H8N2+ 1 168.0682 -1.13
169.0757 C11H9N2+ 1 169.076 -1.98
170.0478 C10H6N2O+ 1 170.0475 1.8
170.0841 C11H10N2+ 1 170.0838 1.3
171.0686 C11H9NO+ 1 171.0679 4.06
171.0915 C11H11N2+ 1 171.0917 -0.79
173.0708 C10H9N2O+ 1 173.0709 -0.57
173.084 C11H11NO+ 1 173.0835 2.57
174.0554 C10H8NO2+ 1 174.055 2.27
174.0786 C10H10N2O+ 1 174.0788 -0.94
175.0866 C10H11N2O+ 1 175.0866 0.17
181.0761 C12H9N2+ 1 181.076 0.64
182.084 C12H10N2+ 1 182.0838 0.99
183.0917 C12H11N2+ 1 183.0917 0.41
184.0632 C11H8N2O+ 1 184.0631 0.3
184.0995 C12H12N2+ 1 184.0995 0.11
185.0707 C11H9N2O+ 1 185.0709 -1.24
185.1074 C12H13N2+ 1 185.1073 0.46
186.0783 C11H10N2O+ 1 186.0788 -2.28
186.092 C12H12NO+ 1 186.0913 3.76
193.076 C13H9N2+ 1 193.076 -0.02
194.0838 C13H10N2+ 1 194.0838 -0.2
195.0683 C13H9NO+ 1 195.0679 2.13
195.0916 C13H11N2+ 1 195.0917 -0.54
196.0992 C13H12N2+ 1 196.0995 -1.32
197.0707 C12H9N2O+ 1 197.0709 -1.01
198.0785 C12H10N2O+ 1 198.0788 -1.59
199.0865 C12H11N2O+ 1 199.0866 -0.35
200.0942 C12H12N2O+ 1 200.0944 -1.22
201.1025 C12H13N2O+ 1 201.1022 1.44
205.0759 C14H9N2+ 1 205.076 -0.85
206.084 C14H10N2+ 1 206.0838 0.87
207.091 C14H11N2+ 1 207.0917 -3.16
210.0914 C14H12NO+ 1 210.0913 0.14
211.0865 C13H11N2O+ 1 211.0866 -0.19
212.0943 C13H12N2O+ 1 212.0944 -0.35
213.1022 C13H13N2O+ 1 213.1022 -0.33
214.1098 C13H14N2O+ 1 214.1101 -1.33
221.071 C14H9N2O+ 1 221.0709 0.23
222.0785 C14H10N2O+ 1 222.0788 -1.37
225.102 C14H13N2O+ 1 225.1022 -1.24
227.1179 C14H15N2O+ 1 227.1179 0.09
230.1041 C13H14N2O2+ 1 230.105 -4.04
236.0944 C15H12N2O+ 1 236.0944 -0.23
237.1021 C15H13N2O+ 1 237.1022 -0.46
273.1231 C15H17N2O3+ 1 273.1234 -1.06
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
53.0387 9112.3 26
55.0542 2142.7 6
57.0335 2154.2 6
69.0698 1874.9 5
71.0491 264764.1 774
79.0542 1522.5 4
80.0493 6269.1 18
81.0335 27703.6 81
91.0545 1615.7 4
99.044 183422 536
117.057 7240.4 21
129.0571 1139.9 3
130.0528 4755.9 13
130.0653 8873.5 25
131.0602 13633.4 39
132.0682 87706.8 256
134.06 1966.4 5
142.0523 6559 19
143.0604 2087.7 6
143.0724 1741.9 5
144.0682 42994.5 125
145.076 85871.8 251
155.0597 2447.7 7
156.0678 4510.1 13
157.076 4802.5 14
158.0476 14568.5 42
158.0599 3231.3 9
158.0839 2121.9 6
159.0679 20122.8 58
160.0631 56076.1 164
162.0424 5463.2 15
167.0731 7935.6 23
168.068 1395.9 4
169.0757 12739.6 37
170.0478 3448 10
170.0841 5640.3 16
171.0686 1597.4 4
171.0915 16020.9 46
173.0708 10916.3 31
173.084 1979.6 5
174.0554 42319.4 123
174.0786 58233.8 170
175.0866 171282.1 501
181.0761 1660.8 4
182.084 1168 3
183.0917 26294.7 76
184.0632 12679.6 37
184.0995 24207.2 70
185.0707 16833.5 49
185.1074 3973.9 11
186.0783 28424.2 83
186.092 3488.7 10
193.076 53606.9 156
194.0838 88646.4 259
195.0683 6794.3 19
195.0916 9900.9 28
196.0992 7953.8 23
197.0707 104057 304
198.0785 23231.7 67
199.0865 126603.8 370
200.0942 28407.1 83
201.1025 7276.7 21
205.0759 1278.3 3
206.084 3984.4 11
207.091 2210.2 6
210.0914 6717 19
211.0865 341528.4 999
212.0943 72020.4 210
213.1022 29968 87
214.1098 1788.9 5
221.071 7468.8 21
222.0785 29070.7 85
225.102 5752.6 16
227.1179 73613.8 215
230.1041 13334.2 39
236.0944 34100.7 99
237.1021 49954.3 146
273.1231 22654.6 66
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