ACCESSION: MSBNK-Eawag_Additional_Specs-ET110803
RECORD_TITLE: NPE_241.1335_10.3; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.6 min
AC$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: splash10-0002-0900000000-9bb1e62564ace662478a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.67
57.0698 C4H9+ 1 57.0699 -1.87
67.0539 C5H7+ 1 67.0542 -4.27
69.0698 C5H9+ 1 69.0699 -1.69
71.0491 C4H7O+ 1 71.0491 -0.86
79.054 C6H7+ 1 79.0542 -3.25
80.0494 C5H6N+ 1 80.0495 -0.69
81.0697 C6H9+ 1 81.0699 -1.56
83.0855 C6H11+ 1 83.0855 -0.08
91.0542 C7H7+ 1 91.0542 -0.4
93.0697 C7H9+ 1 93.0699 -1.68
95.0854 C7H11+ 1 95.0855 -1.54
105.0336 C7H5O+ 1 105.0335 0.56
107.0852 C8H11+ 1 107.0855 -2.96
121.1009 C9H13+ 1 121.1012 -2.53
135.1171 C10H15+ 1 135.1168 2.02
167.0724 C12H9N+ 1 167.073 -3.54
168.0812 C12H10N+ 1 168.0808 2.29
194.0958 C14H12N+ 1 194.0964 -3.33
196.112 C14H14N+ 1 196.1121 -0.23
210.0917 C14H12NO+ 1 210.0913 1.52
223.1229 C15H15N2+ 1 223.123 -0.16
241.1331 C15H17N2O+ 1 241.1335 -1.91
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0542 1655 4
57.0698 3449.2 8
67.0539 1097 2
69.0698 4890.3 12
71.0491 1257.5 3
79.054 1510.9 3
80.0494 1751.3 4
81.0697 3685.5 9
83.0855 1800.6 4
91.0542 1044.6 2
93.0697 1479.5 3
95.0854 3377.9 8
105.0336 14134.6 34
107.0852 1949.4 4
121.1009 1534.6 3
135.1171 818 2
167.0724 5329.8 13
168.0812 8320.1 20
194.0958 1032.7 2
196.112 404890.1 999
210.0917 1151 2
223.1229 4771 11
241.1331 10125.6 24
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