MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag_Additional_Specs-ET171006

PYR_300.1709_10.6; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET171006
RECORD_TITLE: PYR_300.1709_10.6; 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 Identification confirmed with Reference Standard synthesized at Eawag (Level 1)
COMMENT: INTERNAL_ID 1710

CH$NAME: PYR_300.1709_10.6
CH$NAME: Pyrilamine formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H21N3O2
CH$EXACT_MASS: 299.1634
CH$SMILES: COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1
CH$IUPAC: InChI=1S/C17H21N3O2/c1-19(14-21)11-12-20(17-5-3-4-10-18-17)13-15-6-8-16(22-2)9-7-15/h3-10,14H,11-13H2,1-2H3
CH$LINK: INCHIKEY AGBYYCMLOLWSPS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20891578
CH$LINK: PUBCHEM CID:133052764

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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 61.0285
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1707
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$SPLASH: splash10-00di-2900000000-f0bc6767ba8ed19d560b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.15
  95.0488 C6H7O+ 1 95.0491 -3.91
  121.0646 C8H9O+ 1 121.0648 -1.42
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.0542 2975 157
  95.0488 1743.9 92
  121.0646 18909.2 999
//

system version 2.2.7
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo