ACCESSION: MSBNK-Eawag_Additional_Specs-ET110103
RECORD_TITLE: NPE_325.1547_12.8; LC-ESI-QFT; MS2; CE: 45; 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 1101

CH$NAME: NPE_325.1547_12.8
CH$NAME: N-furmarylnorpheniramine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₉H₂₀N₂O₃
CH$EXACT_MASS: 324.1474
CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)\C=C\C(O)=O
CH$IUPAC: InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)/b11-10+
CH$LINK: INCHIKEY NQGDWANJMZMGLN-ZHACJKMWSA-N
CH$LINK: COMPTOX DTXSID40891671
CH$LINK: PUBCHEM CID:134753270

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 12.6 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 325.1547
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$SPLASH: splash10-0002-0900000000-9c3b5cf0b91fc9b9af27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0962 C5H12N+ 1 86.0964 -2.62
  91.0541 C7H7+ 1 91.0542 -1.17
  118.0646 C8H8N+ 1 118.0651 -4.2
  167.0728 C12H9N+ 1 167.073 -0.84
  168.0807 C12H10N+ 1 168.0808 -0.57
  194.0963 C14H12N+ 1 194.0964 -0.65
  196.1119 C14H14N+ 1 196.1121 -0.79
  325.1536 C19H21N2O3+ 1 325.1547 -3.38
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  86.0962 7306.2 2
  91.0541 15233.6 6
  118.0646 10439.9 4
  167.0728 46964.6 19
  168.0807 102317.4 41
  194.0963 4575.8 1
  196.1119 2463665.2 999
  325.1536 7361 2
//