ACCESSION: MSBNK-Eawag_Additional_Specs-ET160504
RECORD_TITLE: PRI_273.1234_9.3; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-00fs-5590000000-eff05eaaa334837f3776
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 -0.55
69.07 C5H9+ 1 69.0699 2.07
71.0491 C4H7O+ 1 71.0491 -0.02
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.26
99.044 C5H7O2+ 1 99.0441 -0.06
131.0605 C8H7N2+ 1 131.0604 0.65
132.0682 C8H8N2+ 1 132.0682 -0.3
143.0605 C9H7N2+ 1 143.0604 1.16
144.0681 C9H8N2+ 1 144.0682 -0.48
145.076 C9H9N2+ 1 145.076 0.04
157.0752 C10H9N2+ 1 157.076 -5
158.0478 C9H6N2O+ 1 158.0475 1.87
158.0604 C10H8NO+ 1 158.06 2.02
159.068 C10H9NO+ 1 159.0679 0.91
160.0632 C9H8N2O+ 1 160.0631 0.47
171.0919 C11H11N2+ 1 171.0917 1.61
173.0713 C10H9N2O+ 1 173.0709 1.85
173.0843 C11H11NO+ 1 173.0835 4.59
174.0788 C10H10N2O+ 1 174.0788 0.03
175.0866 C10H11N2O+ 1 175.0866 0.06
183.0923 C12H11N2+ 1 183.0917 3.14
184.0634 C11H8N2O+ 1 184.0631 1.39
184.0995 C12H12N2+ 1 184.0995 0
185.071 C11H9N2O+ 1 185.0709 0.33
186.0783 C11H10N2O+ 1 186.0788 -2.5
186.1158 C12H14N2+ 1 186.1151 3.28
193.0761 C13H9N2+ 1 193.076 0.49
194.0837 C13H10N2+ 1 194.0838 -0.67
195.0677 C13H9NO+ 1 195.0679 -0.75
195.0919 C13H11N2+ 1 195.0917 1.15
196.0996 C13H12N2+ 1 196.0995 0.56
197.0704 C12H9N2O+ 1 197.0709 -2.48
198.0779 C12H10N2O+ 1 198.0788 -4.31
199.0865 C12H11N2O+ 1 199.0866 -0.5
200.0943 C12H12N2O+ 1 200.0944 -0.77
201.1022 C12H13N2O+ 1 201.1022 -0.3
206.0844 C14H10N2+ 1 206.0838 2.72
207.0923 C14H11N2+ 1 207.0917 2.78
210.0917 C14H12NO+ 1 210.0913 1.81
211.0865 C13H11N2O+ 1 211.0866 -0.38
212.0942 C13H12N2O+ 1 212.0944 -1.01
213.1023 C13H13N2O+ 1 213.1022 0.14
214.1106 C13H14N2O+ 1 214.1101 2.59
222.0788 C14H10N2O+ 1 222.0788 -0.06
225.1027 C14H13N2O+ 1 225.1022 2.13
227.1179 C14H15N2O+ 1 227.1179 -0.17
229.1334 C14H17N2O+ 1 229.1335 -0.52
230.105 C13H14N2O2+ 1 230.105 -0.13
236.0942 C15H12N2O+ 1 236.0944 -0.78
237.1022 C15H13N2O+ 1 237.1022 -0.04
255.1128 C15H15N2O2+ 1 255.1128 0.02
273.1233 C15H17N2O3+ 1 273.1234 -0.18
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0386 5922.9 12
55.0542 4393.4 8
57.0335 1247.7 2
69.07 1379 2
71.0491 293214.9 596
80.0494 4584.6 9
81.0335 29404.5 59
99.044 490803.2 999
131.0605 4447.2 9
132.0682 17431.4 35
143.0605 1376.8 2
144.0681 11776.6 23
145.076 31318.1 63
157.0752 1717.8 3
158.0478 7712.3 15
158.0604 1052.4 2
159.068 5742.4 11
160.0632 30794.5 62
171.0919 5517.6 11
173.0713 5556.3 11
173.0843 1359.4 2
174.0788 96654 196
175.0866 400520.2 815
183.0923 5678 11
184.0634 1641.8 3
184.0995 11481.8 23
185.071 11769.7 23
186.0783 13463.8 27
186.1158 2486.3 5
193.0761 12425.9 25
194.0837 57446.3 116
195.0677 2299.6 4
195.0919 6477.5 13
196.0996 5861 11
197.0704 46760.2 95
198.0779 12880.6 26
199.0865 85250.4 173
200.0943 52983.8 107
201.1022 14308.5 29
206.0844 2273.7 4
207.0923 1848.6 3
210.0917 8276.4 16
211.0865 165346.5 336
212.0942 102394.6 208
213.1023 33596.7 68
214.1106 8198.1 16
222.0788 37174.9 75
225.1027 4930.8 10
227.1179 253967.2 516
229.1334 15383.8 31
230.105 29723.9 60
236.0942 31672.9 64
237.1022 238496 485
255.1128 9820 19
273.1233 342574.7 697
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