ACCESSION: MSBNK-Eawag_Additional_Specs-ET160506
RECORD_TITLE: PRI_273.1234_9.3; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-01ot-1920000000-677def273eba75bc7fae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
55.0541 C4H7+ 1 55.0542 -2.48
57.0334 C3H5O+ 1 57.0335 -2.3
71.0491 C4H7O+ 1 71.0491 -0.58
79.0546 C6H7+ 1 79.0542 4.47
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.26
91.0541 C7H7+ 1 91.0542 -1.39
99.044 C5H7O2+ 1 99.0441 -0.36
117.0572 C8H7N+ 1 117.0573 -0.6
129.0571 C9H7N+ 1 129.0573 -1.4
130.0525 C8H6N2+ 1 130.0525 -0.07
130.065 C9H8N+ 1 130.0651 -0.66
131.0603 C8H7N2+ 1 131.0604 -0.65
132.0681 C8H8N2+ 1 132.0682 -0.53
134.0599 C8H8NO+ 1 134.06 -0.97
142.0525 C9H6N2+ 1 142.0525 -0.14
143.0604 C9H7N2+ 1 143.0604 0.11
143.0728 C10H9N+ 1 143.073 -1.05
144.0683 C9H8N2+ 1 144.0682 0.35
145.076 C9H9N2+ 1 145.076 -0.24
155.0601 C10H7N2+ 1 155.0604 -1.9
156.068 C10H8N2+ 1 156.0682 -0.96
157.076 C10H9N2+ 1 157.076 -0.48
158.0473 C9H6N2O+ 1 158.0475 -1.04
158.0601 C10H8NO+ 1 158.06 0.19
158.0839 C10H10N2+ 1 158.0838 0.19
159.0679 C10H9NO+ 1 159.0679 -0.03
160.063 C9H8N2O+ 1 160.0631 -0.46
162.0423 C8H6N2O2+ 1 162.0424 -0.73
167.0727 C12H9N+ 1 167.073 -1.62
168.0679 C11H8N2+ 1 168.0682 -1.49
169.076 C11H9N2+ 1 169.076 0.09
170.0481 C10H6N2O+ 1 170.0475 3.56
170.0835 C11H10N2+ 1 170.0838 -1.94
171.068 C11H9NO+ 1 171.0679 1.08
171.0915 C11H11N2+ 1 171.0917 -1.26
173.0709 C10H9N2O+ 1 173.0709 -0.52
173.0842 C11H11NO+ 1 173.0835 3.78
174.0551 C10H8NO2+ 1 174.055 0.78
174.0784 C10H10N2O+ 1 174.0788 -2.32
175.0864 C10H11N2O+ 1 175.0866 -0.97
181.0753 C12H9N2+ 1 181.076 -3.84
182.0841 C12H10N2+ 1 182.0838 1.48
183.0916 C12H11N2+ 1 183.0917 -0.35
184.0628 C11H8N2O+ 1 184.0631 -1.65
184.0995 C12H12N2+ 1 184.0995 0.11
185.0704 C11H9N2O+ 1 185.0709 -3.13
185.1071 C12H13N2+ 1 185.1073 -1.05
186.0779 C11H10N2O+ 1 186.0788 -4.48
186.0918 C12H12NO+ 1 186.0913 2.31
186.1147 C12H14N2+ 1 186.1151 -2.15
193.076 C13H9N2+ 1 193.076 -0.18
194.0837 C13H10N2+ 1 194.0838 -0.67
195.0678 C13H9NO+ 1 195.0679 -0.28
195.0916 C13H11N2+ 1 195.0917 -0.64
197.0708 C12H9N2O+ 1 197.0709 -0.71
198.0787 C12H10N2O+ 1 198.0788 -0.27
199.0864 C12H11N2O+ 1 199.0866 -0.75
200.0946 C12H12N2O+ 1 200.0944 1.13
201.1018 C12H13N2O+ 1 201.1022 -2.33
205.0755 C14H9N2+ 1 205.076 -2.36
206.0838 C14H10N2+ 1 206.0838 -0.34
211.0865 C13H11N2O+ 1 211.0866 -0.38
212.0943 C13H12N2O+ 1 212.0944 -0.45
213.1024 C13H13N2O+ 1 213.1022 0.57
221.0702 C14H9N2O+ 1 221.0709 -3.21
222.0782 C14H10N2O+ 1 222.0788 -2.41
225.1022 C14H13N2O+ 1 225.1022 -0.09
227.1175 C14H15N2O+ 1 227.1179 -1.85
230.1054 C13H14N2O2+ 1 230.105 1.87
236.0942 C15H12N2O+ 1 236.0944 -0.95
237.1015 C15H13N2O+ 1 237.1022 -3.12
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0385 13354 35
55.0541 4561 11
57.0334 1760.4 4
71.0491 157743.7 414
79.0546 944.7 2
80.0494 2321 6
81.0335 16541.9 43
91.0541 4998.1 13
99.044 56464.3 148
117.0572 26773.9 70
129.0571 12122.6 31
130.0525 8952.3 23
130.065 35536.2 93
131.0603 43410.8 114
132.0681 157579.5 413
134.0599 14507.7 38
142.0525 18264.5 47
143.0604 7973.9 20
143.0728 6706.3 17
144.0683 57200.9 150
145.076 131119.1 344
155.0601 10635 27
156.068 38206.5 100
157.076 14165.1 37
158.0473 12104.7 31
158.0601 13972.5 36
158.0839 4519 11
159.0679 20876.3 54
160.063 43144.3 113
162.0423 9696.2 25
167.0727 11841.7 31
168.0679 10196.5 26
169.076 45616 119
170.0481 3662.1 9
170.0835 15315.8 40
171.068 3343.6 8
171.0915 15932.1 41
173.0709 7074.3 18
173.0842 1823.9 4
174.0551 47760.3 125
174.0784 22549.2 59
175.0864 50852 133
181.0753 7231.6 18
182.0841 7059.7 18
183.0916 58255.8 153
184.0628 35227.8 92
184.0995 22173 58
185.0704 14568.2 38
185.1071 2147.6 5
186.0779 13468.8 35
186.0918 1764.9 4
186.1147 1238.9 3
193.076 109526.9 287
194.0837 52488.3 137
195.0678 4535 11
195.0916 15716.8 41
197.0708 133304.6 350
198.0787 25509.9 67
199.0864 114778.8 301
200.0946 6793.8 17
201.1018 1242.2 3
205.0755 4954.8 13
206.0838 1199.7 3
211.0865 380282.3 999
212.0943 20200.5 53
213.1024 18539.3 48
221.0702 12887 33
222.0782 6168.7 16
225.1022 1626.7 4
227.1175 8514.4 22
230.1054 1332.5 3
236.0942 16556 43
237.1015 5891.9 15
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