ACCESSION: MSBNK-Eawag_Additional_Specs-ET170106
RECORD_TITLE: PYR_302.1865_11.2; 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 1701
CH$NAME: PYR_302.1865_11.2
CH$NAME: Pyrilamine N-oxide
CH$NAME: 2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]-N,N-dimethylethanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H23N3O2
CH$EXACT_MASS: 301.1790
CH$SMILES: COc1ccc(CN(CCN(C)(C)=O)c2ccccn2)cc1
CH$IUPAC: InChI=1S/C17H23N3O2/c1-20(2,21)13-12-19(17-6-4-5-11-18-17)14-15-7-9-16(22-3)10-8-15/h4-11H,12-14H2,1-3H3
CH$LINK: CAS
98982-99-1
CH$LINK: PUBCHEM
CID:127200
CH$LINK: INCHIKEY
IQDUZGGMNVZTAI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
112904
CH$LINK: COMPTOX
DTXSID70891604
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 11.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1863
MS$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: splash10-00di-3900000000-074073f9f13e8e85f331
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.77
51.0231 C4H3+ 1 51.0229 3.99
53.0388 C4H5+ 1 53.0386 3.46
65.0386 C5H5+ 1 65.0386 0.21
67.0543 C5H7+ 1 67.0542 0.65
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.15
81.0336 C5H5O+ 1 81.0335 1.22
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.39
95.0491 C6H7O+ 1 95.0491 -0.54
96.0445 C5H6NO+ 1 96.0444 0.73
103.054 C8H7+ 1 103.0542 -2.01
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0413 C7H6O+ 1 106.0413 -0.34
107.0493 C7H7O+ 1 107.0491 1.02
119.0602 C7H7N2+ 1 119.0604 -1.05
121.0648 C8H9O+ 1 121.0648 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
50.0152 7124.4 3
51.0231 2971.6 1
53.0388 8807.7 3
65.0386 37421.8 16
67.0543 3044.5 1
77.0385 55010.7 23
78.0464 226124.9 98
81.0336 7909.8 3
91.0542 399258 173
93.0698 22985.3 10
95.0491 238169.2 103
96.0445 8699.5 3
103.054 9835 4
105.0447 162365.9 70
106.0413 82399.4 35
107.0493 6503.5 2
119.0602 19777 8
121.0648 2293148.8 999
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