ACCESSION: MSBNK-Eawag_Additional_Specs-ET110503
RECORD_TITLE: NPE_269.1647_12.5; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-0002-0900000000-11719ab4fc6d6abcc855
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.85
57.0697 C4H9+ 1 57.0699 -2.4
69.0697 C5H9+ 1 69.0699 -2.27
71.0853 C5H11+ 1 71.0855 -3.19
81.0698 C6H9+ 1 81.0699 -0.7
93.07 C7H9+ 1 93.0699 0.79
95.0854 C7H11+ 1 95.0855 -1.02
107.0853 C8H11+ 1 107.0855 -1.74
109.1009 C8H13+ 1 109.1012 -2.81
125.0599 C7H9O2+ 1 125.0597 1.63
135.0801 C9H11O+ 1 135.0804 -2.68
167.0725 C12H9N+ 1 167.073 -2.46
168.0811 C12H10N+ 1 168.0808 2.11
196.112 C14H14N+ 1 196.1121 -0.28
269.1644 C17H21N2O+ 1 269.1648 -1.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0541 1593.6 4
57.0697 4623.1 13
69.0697 4158.1 12
71.0853 984.2 2
81.0698 4215.2 12
93.07 1323 3
95.0854 4107.8 12
107.0853 1329.8 3
109.1009 1055.8 3
125.0599 991.9 2
135.0801 865.4 2
167.0725 4032 11
168.0811 7077.2 20
196.112 337277.3 999
269.1644 1608.6 4
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