ACCESSION: MSBNK-Eawag_Additional_Specs-ET110804
RECORD_TITLE: NPE_241.1335_10.3; 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 1108
CH$NAME: NPE_241.1335_10.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16N2O
CH$EXACT_MASS: 240.1263
CH$SMILES: CNC(=O)CC(C1=CC=CC=C1)C1=NC=CC=C1
CH$IUPAC: InChI=1S/C15H16N2O/c1-16-15(18)11-13(12-7-3-2-4-8-12)14-9-5-6-10-17-14/h2-10,13H,11H2,1H3,(H,16,18)
CH$LINK: INCHIKEY
CKQJTGWITOTSIE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891596
CH$LINK: PUBCHEM
CID:133052759
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.6 min
AC$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: splash10-0002-0900000000-934ce6f916a2934d9f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -4.08
55.0541 C4H7+ 1 55.0542 -2.66
57.0698 C4H9+ 1 57.0699 -0.99
69.0696 C5H9+ 1 69.0699 -3.28
79.0543 C6H7+ 1 79.0542 0.55
80.0494 C5H6N+ 1 80.0495 -1.44
81.0698 C6H9+ 1 81.0699 -1.07
83.0852 C6H11+ 1 83.0855 -3.57
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 0.79
95.049 C6H7O+ 1 95.0491 -0.96
95.0853 C7H11+ 1 95.0855 -2.81
105.0336 C7H5O+ 1 105.0335 1.23
105.0449 C6H5N2+ 1 105.0447 1.38
107.0855 C8H11+ 1 107.0855 -0.06
118.0649 C8H8N+ 1 118.0651 -2.33
167.0729 C12H9N+ 1 167.073 -0.18
168.0807 C12H10N+ 1 168.0808 -0.15
181.0884 C13H11N+ 1 181.0886 -1
194.0965 C14H12N+ 1 194.0964 0.18
196.1121 C14H14N+ 1 196.1121 -0.13
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0384 930.9 3
55.0541 3716.9 12
57.0698 3204.3 10
69.0696 5688.5 18
79.0543 947.1 3
80.0494 1514.9 4
81.0698 4406.2 14
83.0852 1995.6 6
91.0542 10236.2 33
93.07 1991.4 6
95.049 1800.4 5
95.0853 1400.9 4
105.0336 11576.4 37
105.0449 1376.9 4
107.0855 1278.3 4
118.0649 7749.1 25
167.0729 33380 108
168.0807 76538.2 249
181.0884 1085.5 3
194.0965 1020.2 3
196.1121 306346.8 999
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