ACCESSION: MSBNK-Eawag_Additional_Specs-ET110105
RECORD_TITLE: NPE_325.1547_12.8; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-50fcc6d5fdeff5f517bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
58.0651 C3H8N+ 1 58.0651 -0.96
65.0384 C5H5+ 1 65.0386 -2.72
84.0807 C5H10N+ 1 84.0808 -1.02
86.0962 C5H12N+ 1 86.0964 -3.09
91.0542 C7H7+ 1 91.0542 -0.29
92.0494 C6H6N+ 1 92.0495 -1.04
94.0651 C6H8N+ 1 94.0651 -0.59
103.054 C8H7+ 1 103.0542 -2.49
110.06 C6H8NO+ 1 110.06 -0.73
115.0541 C9H7+ 1 115.0542 -1.01
117.0572 C8H7N+ 1 117.0573 -0.69
117.0696 C9H9+ 1 117.0699 -2.45
118.065 C8H8N+ 1 118.0651 -1.15
119.0728 C8H9N+ 1 119.073 -1.01
129.0693 C10H9+ 1 129.0699 -4.08
141.0696 C11H9+ 1 141.0699 -1.96
167.0729 C12H9N+ 1 167.073 -0.42
168.0807 C12H10N+ 1 168.0808 -0.57
169.0881 C12H11N+ 1 169.0886 -2.78
180.0806 C13H10N+ 1 180.0808 -0.98
181.0886 C13H11N+ 1 181.0886 -0.23
193.0882 C14H11N+ 1 193.0886 -2.33
194.0963 C14H12N+ 1 194.0964 -0.65
195.1043 C14H13N+ 1 195.1043 0.3
196.1119 C14H14N+ 1 196.1121 -0.79
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 1232 1
58.0651 1237.8 1
65.0384 6979.6 8
84.0807 1468.5 1
86.0962 5500.4 6
91.0542 167529.8 196
92.0494 4250.4 4
94.0651 1971.8 2
103.054 2006.3 2
110.06 12424 14
115.0541 1590.6 1
117.0572 40202.6 47
117.0696 2266.7 2
118.065 100666 117
119.0728 24059.2 28
129.0693 2055.7 2
141.0696 3981.5 4
167.0729 654387.2 765
168.0807 853650.9 999
169.0881 1177.7 1
180.0806 14841.9 17
181.0886 13807.6 16
193.0882 1729.3 2
194.0963 40476 47
195.1043 12595.7 14
196.1119 529979.4 620
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