ACCESSION: MSBNK-Eawag_Additional_Specs-ET150205
RECORD_TITLE: PHE_257.1648_10.4; LC-ESI-QFT; MS2; CE: 15-90; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1502
CH$NAME: PHE_257.1648_10.4
CH$NAME: Pheniramine N-Oxide
CH$NAME: N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C16H20N2O
CH$EXACT_MASS: 256.1576
CH$SMILES: C[N+](C)([O-])CCC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
CH$LINK: PUBCHEM
CID:222605
CH$LINK: INCHIKEY
OBBDJQMNZLQVAZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
193269
CH$LINK: COMPTOX
DTXSID10891481
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 257.1654
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1648
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$SPLASH: splash10-014i-0900000000-1164a8f761c8b4344239
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0544 C7H7+ 1 91.0542 1.68
103.0545 C8H7+ 1 103.0542 3.04
110.0602 C6H8NO+ 1 110.06 1.09
115.0545 C9H7+ 1 115.0542 2.03
117.0575 C8H7N+ 1 117.0573 1.36
118.0653 C8H8N+ 1 118.0651 1.05
119.0731 C8H9N+ 1 119.073 1.59
129.0705 C10H9+ 1 129.0699 4.83
166.065 C12H8N+ 1 166.0651 -0.64
167.0734 C12H9N+ 1 167.073 2.57
168.0811 C12H10N+ 1 168.0808 1.93
179.0863 C14H11+ 1 179.0855 4.49
180.0812 C13H10N+ 1 180.0808 2.36
181.0887 C13H11N+ 1 181.0886 0.44
194.0969 C14H12N+ 1 194.0964 2.44
195.105 C14H13N+ 1 195.1043 3.74
196.1124 C14H14N+ 1 196.1121 1.75
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
91.0544 8310387 172
103.0545 124394.2 2
110.0602 757836.8 15
115.0545 202414.6 4
117.0575 2141672.2 44
118.0653 6498808 135
119.0731 1573219.1 32
129.0705 137728 2
166.065 260416.8 5
167.0734 33523914 697
168.0811 48004888 999
179.0863 54786.1 1
180.0812 873569.6 18
181.0887 686625.9 14
194.0969 2109000.2 43
195.105 721181.4 15
196.1124 41118004 855
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