ACCESSION: MSBNK-Eawag_Additional_Specs-ET110705
RECORD_TITLE: NPE_255.1491_11.0; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1107
CH$NAME: NPE_255.1491_11.0
CH$NAME: N-acetyl-N-didemethylpheniramine
CH$NAME: N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H18N2O
CH$EXACT_MASS: 254.1419
CH$SMILES: CC(=O)NCCC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C16H18N2O/c1-13(19)17-12-10-15(14-7-3-2-4-8-14)16-9-5-6-11-18-16/h2-9,11,15H,10,12H2,1H3,(H,17,19)
CH$LINK: PUBCHEM
CID:524049
CH$LINK: INCHIKEY
ZMNXZIWMJCGGHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
457019
CH$LINK: COMPTOX
DTXSID40891595
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 11.4 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 255.1492
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$SPLASH: splash10-014j-0900000000-64e8a2ab19f6f289ad61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
57.0697 C4H9+ 1 57.0699 -2.4
67.0542 C5H7+ 1 67.0542 -0.4
69.07 C5H9+ 1 69.0699 1.93
79.0546 C6H7+ 1 79.0542 4.6
81.0697 C6H9+ 1 81.0699 -2.06
91.0541 C7H7+ 1 91.0542 -0.95
93.07 C7H9+ 1 93.0699 1.65
105.0694 C8H9+ 1 105.0699 -4.54
107.0854 C8H11+ 1 107.0855 -1.09
110.0602 C6H8NO+ 1 110.06 1.45
117.0576 C8H7N+ 1 117.0573 2.47
118.065 C8H8N+ 1 118.0651 -1.15
119.0731 C8H9N+ 1 119.073 0.92
167.0729 C12H9N+ 1 167.073 0
168.0807 C12H10N+ 1 168.0808 -0.21
181.0884 C13H11N+ 1 181.0886 -1
194.097 C14H12N+ 1 194.0964 3.11
196.1121 C14H14N+ 1 196.1121 -0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0542 5678.6 35
57.0697 3556.3 21
67.0542 1104.4 6
69.07 2930.4 18
79.0546 972.2 5
81.0697 2918.9 17
91.0541 27731.5 170
93.07 1811.8 11
105.0694 1465 9
107.0854 1074.2 6
110.0602 1021.7 6
117.0576 4208.5 25
118.065 16075.5 99
119.0731 3958.2 24
167.0729 99071.9 610
168.0807 158424.9 976
181.0884 1122.4 6
194.097 6007.8 37
196.1121 162072.7 999
//
