ACCESSION: MSBNK-Eawag_Additional_Specs-ET110703
RECORD_TITLE: NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0002-0900000000-40b28377b39d721a2c38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.39
57.0698 C4H9+ 1 57.0699 -1.52
69.0696 C5H9+ 1 69.0699 -3.28
81.0697 C6H9+ 1 81.0699 -1.56
83.0854 C6H11+ 1 83.0855 -1.89
85.1009 C6H13+ 1 85.1012 -3.72
93.0696 C7H9+ 1 93.0699 -2.87
95.0854 C7H11+ 1 95.0855 -0.91
121.1014 C9H13+ 1 121.1012 1.93
167.0725 C12H9N+ 1 167.073 -2.64
168.081 C12H10N+ 1 168.0808 1.04
196.1121 C14H14N+ 1 196.1121 0.02
255.15 C16H19N2O+ 1 255.1492 3.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.054 1349.9 2
57.0698 4915.5 9
69.0696 4087.7 8
81.0697 4379.8 8
83.0854 3892.3 7
85.1009 903.9 1
93.0696 1535.4 3
95.0854 4437 8
121.1014 1849.6 3
167.0725 3543.3 7
168.081 7058.9 14
196.1121 497069.7 999
255.15 4677.2 9
//
