ACCESSION: MSBNK-Eawag_Additional_Specs-ET110702
RECORD_TITLE: NPE_255.1491_11.0; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0002-0930000000-9e4cf63de0c74a719edb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.06
57.0698 C4H9+ 1 57.0699 -1.69
69.0697 C5H9+ 1 69.0699 -2.41
71.0854 C5H11+ 1 71.0855 -1.78
83.0853 C6H11+ 1 83.0855 -2.49
85.1009 C6H13+ 1 85.1012 -3.02
95.0854 C7H11+ 1 95.0855 -1.75
97.1009 C7H13+ 1 97.1012 -2.95
121.101 C9H13+ 1 121.1012 -1.38
135.1169 C10H15+ 1 135.1168 0.54
196.112 C14H14N+ 1 196.1121 -0.28
227.1548 C15H19N2+ 1 227.1543 2.27
255.1491 C16H19N2O+ 1 255.1492 -0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
55.0542 1348.1 3
57.0698 3326 8
69.0697 3753.9 9
71.0854 1687.3 4
83.0853 3370.7 8
85.1009 914.4 2
95.0854 1366.7 3
97.1009 1460.5 3
121.101 1337 3
135.1169 3051.3 7
196.112 385221.2 999
227.1548 17927 46
255.1491 119325.6 309
//
