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MassBank Record: MSBNK-Eawag_Additional_Specs-ET111306

NPE_241.1335_10.8; 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-ET111306
RECORD_TITLE: NPE_241.1335_10.8; 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 1113

CH$NAME: NPE_241.1335_10.8
CH$NAME: N-[3-phenyl-3-(pyridin-2-yl)propyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16N2O
CH$EXACT_MASS: 240.1263
CH$SMILES: O=CNCCC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C15H16N2O/c18-12-16-11-9-14(13-6-2-1-3-7-13)15-8-4-5-10-17-15/h1-8,10,12,14H,9,11H2,(H,16,18)
CH$LINK: INCHIKEY BRZLPCQEKPAETF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891599
CH$LINK: PUBCHEM CID:133052760

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 10.6 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 241.1335
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$SPLASH: splash10-014i-1900000000-f06f9bedb770648c6832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  55.0541 C4H7+ 1 55.0542 -1.94
  57.0699 C4H9+ 1 57.0699 -0.47
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0697 C5H9+ 1 69.0699 -2.12
  79.0539 C6H7+ 1 79.0542 -3.88
  80.0494 C5H6N+ 1 80.0495 -1.32
  81.0698 C6H9+ 1 81.0699 -0.7
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0698 C7H9+ 1 93.0699 -0.5
  95.049 C6H7O+ 1 95.0491 -1.8
  103.054 C8H7+ 1 103.0542 -2.68
  105.0332 C7H5O+ 1 105.0335 -2.3
  105.0445 C6H5N2+ 1 105.0447 -1.95
  110.0601 C6H8NO+ 1 110.06 0.27
  117.0573 C8H7N+ 1 117.0573 0.42
  118.0651 C8H8N+ 1 118.0651 0.12
  119.0728 C8H9N+ 1 119.073 -1.27
  141.0696 C11H9+ 1 141.0699 -2.03
  167.0729 C12H9N+ 1 167.073 0
  168.0807 C12H10N+ 1 168.0808 -0.15
  180.081 C13H10N+ 1 180.0808 1.36
  194.0968 C14H12N+ 1 194.0964 2.08
  196.112 C14H14N+ 1 196.1121 -0.23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0385 4815.2 29
  55.0541 5642.7 34
  57.0699 1300.8 7
  67.0542 3572 21
  69.0697 869.3 5
  79.0539 1743.7 10
  80.0494 1479.3 9
  81.0698 1450.9 8
  91.0542 40647.8 248
  93.0698 1222.8 7
  95.049 4653.1 28
  103.054 852.2 5
  105.0332 1399.4 8
  105.0445 3412.1 20
  110.0601 4090.9 25
  117.0573 11357.4 69
  118.0651 22405.2 137
  119.0728 6059.4 37
  141.0696 933.6 5
  167.0729 163154.6 999
  168.0807 121557.1 744
  180.081 4318.6 26
  194.0968 9400.7 57
  196.112 27043.1 165
//

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