ACCESSION: MSBNK-Eawag_Additional_Specs-ET110104
RECORD_TITLE: NPE_325.1547_12.8; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00kb-0900000000-1ed216ff99f6c1ce16fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0808 C5H10N+ 1 84.0808 -0.19
86.0963 C5H12N+ 1 86.0964 -1.58
91.0542 C7H7+ 1 91.0542 -0.51
110.0597 C6H8NO+ 1 110.06 -3.27
117.0573 C8H7N+ 1 117.0573 0.17
118.065 C8H8N+ 1 118.0651 -1.15
119.0727 C8H9N+ 1 119.073 -2.19
167.0729 C12H9N+ 1 167.073 -0.42
168.0807 C12H10N+ 1 168.0808 -0.51
180.0808 C13H10N+ 1 180.0808 0.13
181.0892 C13H11N+ 1 181.0886 3.14
194.0963 C14H12N+ 1 194.0964 -0.65
195.1046 C14H13N+ 1 195.1043 1.84
196.112 C14H14N+ 1 196.1121 -0.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
84.0808 1667.8 1
86.0963 6009.2 4
91.0542 74959.2 51
110.0597 5580.6 3
117.0573 9065.2 6
118.065 51166.4 34
119.0727 7843 5
167.0729 282787.1 192
168.0807 566846.6 386
180.0808 7112.7 4
181.0892 8436.1 5
194.0963 22617.7 15
195.1046 10102.8 6
196.112 1465857 999
//
