ACCESSION: MSBNK-Eawag_Additional_Specs-ET110204
RECORD_TITLE: NPE_327.1704_12.2; 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 1102
CH$NAME: NPE_327.1704_12.2
CH$NAME: N-succinylnorpheniramine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.1630
CH$SMILES: CN(CCC(C1=CC=CC=C1)C1=NC=CC=C1)C(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C19H22N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
CH$LINK: INCHIKEY
WVBWTLRAHFVIAJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891672
CH$LINK: PUBCHEM
CID:133052757
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 11.9 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 327.1703
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$SPLASH: splash10-0002-0900000000-d8d1b26493b80dbee9cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.38
73.0283 C3H5O2+ 1 73.0284 -1.04
91.0542 C7H7+ 1 91.0542 -0.84
101.0232 C4H5O3+ 1 101.0233 -1.59
110.0598 C6H8NO+ 1 110.06 -2.09
117.0573 C8H7N+ 1 117.0573 0.17
118.065 C8H8N+ 1 118.0651 -1.23
119.073 C8H9N+ 1 119.073 0.25
167.0728 C12H9N+ 1 167.073 -0.66
168.0807 C12H10N+ 1 168.0808 -0.51
180.0806 C13H10N+ 1 180.0808 -0.7
181.0884 C13H11N+ 1 181.0886 -1.27
194.0966 C14H12N+ 1 194.0964 0.69
195.1041 C14H13N+ 1 195.1043 -1.03
196.112 C14H14N+ 1 196.1121 -0.64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
55.0178 7231 2
73.0283 8753.4 3
91.0542 67920.4 27
101.0232 10809.9 4
110.0598 5513 2
117.0573 8525.8 3
118.065 52847.5 21
119.073 8741.3 3
167.0728 306045.6 123
168.0807 618229.6 249
180.0806 7442.2 2
181.0884 10524.6 4
194.0966 18092.1 7
195.1041 11606.7 4
196.112 2478542 999
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