ACCESSION: MSBNK-Eawag_Additional_Specs-ET110506
RECORD_TITLE: NPE_269.1647_12.5; 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 1105
CH$NAME: NPE_269.1647_12.5
CH$NAME: Norpheniramine acetate
CH$NAME: N-methyl-N-(3-phenyl-3-pyridin-2-ylpropyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H20N2O
CH$EXACT_MASS: 268.1576
CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(C)=O
CH$IUPAC: InChI=1S/C17H20N2O/c1-14(20)19(2)13-11-16(15-8-4-3-5-9-15)17-10-6-7-12-18-17/h3-10,12,16H,11,13H2,1-2H3
CH$LINK: PUBCHEM
CID:524050
CH$LINK: INCHIKEY
VLRZUFDFIGKGCN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
457020
CH$LINK: COMPTOX
DTXSID80891594
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 12.2 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 269.1648
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$SPLASH: splash10-014i-1900000000-22c311dd0d7a55009a36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.03
67.0543 C5H7+ 1 67.0542 1.54
79.054 C6H7+ 1 79.0542 -2.36
81.0698 C6H9+ 1 81.0699 -0.7
91.0542 C7H7+ 1 91.0542 -0.62
105.0696 C8H9+ 1 105.0699 -2.54
110.0602 C6H8NO+ 1 110.06 1.27
117.0572 C8H7N+ 1 117.0573 -1.2
118.0651 C8H8N+ 1 118.0651 -0.39
119.0728 C8H9N+ 1 119.073 -1.27
167.0729 C12H9N+ 1 167.073 -0.24
168.0807 C12H10N+ 1 168.0808 -0.69
194.0971 C14H12N+ 1 194.0964 3.58
196.112 C14H14N+ 1 196.1121 -0.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0542 3331.6 27
67.0543 1629.4 13
79.054 1800.8 14
81.0698 936.4 7
91.0542 34236.2 277
105.0696 1130.3 9
110.0602 1726.4 13
117.0572 9095.7 73
118.0651 18843.3 152
119.0728 3882.9 31
167.0729 123257.9 999
168.0807 87260.3 707
194.0971 6501 52
196.112 25485.9 206
//
