ACCESSION: MSBNK-Eawag_Additional_Specs-ET110706
RECORD_TITLE: NPE_255.1491_11.0; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-014i-1900000000-f3fa1860fa4313434ee9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.66
57.0698 C4H9+ 1 57.0699 -1.87
67.054 C5H7+ 1 67.0542 -3.38
69.0698 C5H9+ 1 69.0699 -0.68
79.054 C6H7+ 1 79.0542 -3.12
81.0696 C6H9+ 1 81.0699 -3.17
91.0542 C7H7+ 1 91.0542 -0.07
95.0853 C7H11+ 1 95.0855 -2.7
105.0701 C8H9+ 1 105.0699 2.03
110.0601 C6H8NO+ 1 110.06 0.54
117.0572 C8H7N+ 1 117.0573 -0.6
118.065 C8H8N+ 1 118.0651 -0.64
119.0727 C8H9N+ 1 119.073 -1.69
167.0729 C12H9N+ 1 167.073 0
168.0807 C12H10N+ 1 168.0808 -0.21
194.0965 C14H12N+ 1 194.0964 0.54
195.1046 C14H13N+ 1 195.1043 1.64
196.1121 C14H14N+ 1 196.1121 -0.13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0541 5115.8 26
57.0698 1040.4 5
67.054 3782.5 19
69.0698 1868.2 9
79.054 3514.6 18
81.0696 1767.3 9
91.0542 45957.3 240
95.0853 1715.1 8
105.0701 1631.8 8
110.0601 2057.4 10
117.0572 13643.8 71
118.065 27842.6 145
119.0727 6487.2 33
167.0729 190692.8 999
168.0807 145723.2 763
194.0965 6872.9 36
195.1046 3682.3 19
196.1121 42410.1 222
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