ACCESSION: MSBNK-Eawag_Additional_Specs-ET170105
RECORD_TITLE: PYR_302.1865_11.2; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1900000000-3acfa63759901dc7f959
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.66
65.0386 C5H5+ 1 65.0386 -0.25
77.0384 C6H5+ 1 77.0386 -1.64
78.0464 C6H6+ 1 78.0464 -0.66
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.64
96.0446 C5H6NO+ 1 96.0444 1.87
105.0447 C6H5N2+ 1 105.0447 -0.14
106.0413 C7H6O+ 1 106.0413 0.22
119.0603 C7H7N2+ 1 119.0604 -0.21
121.0648 C8H9O+ 1 121.0648 -0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
51.023 3439 1
65.0386 11466.1 3
77.0384 28194.8 8
78.0464 66302.7 21
91.0542 187455.1 59
93.0699 19251.8 6
95.0491 98726.7 31
96.0446 6647 2
105.0447 71996.8 22
106.0413 32900.9 10
119.0603 24908.6 7
121.0648 3136501.5 999
//
