ACCESSION: MSBNK-Eawag_Additional_Specs-ET110806
RECORD_TITLE: NPE_241.1335_10.3; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-014i-1900000000-f06f9bedb770648c6832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.26
55.0541 C4H7+ 1 55.0542 -1.94
57.0699 C4H9+ 1 57.0699 -0.47
67.0542 C5H7+ 1 67.0542 -0.7
69.0697 C5H9+ 1 69.0699 -2.12
79.0539 C6H7+ 1 79.0542 -3.88
80.0494 C5H6N+ 1 80.0495 -1.32
81.0698 C6H9+ 1 81.0699 -0.7
91.0542 C7H7+ 1 91.0542 -0.07
93.0698 C7H9+ 1 93.0699 -0.5
95.049 C6H7O+ 1 95.0491 -1.8
103.054 C8H7+ 1 103.0542 -2.68
105.0332 C7H5O+ 1 105.0335 -2.3
105.0445 C6H5N2+ 1 105.0447 -1.95
110.0601 C6H8NO+ 1 110.06 0.27
117.0573 C8H7N+ 1 117.0573 0.42
118.0651 C8H8N+ 1 118.0651 0.12
119.0728 C8H9N+ 1 119.073 -1.27
141.0696 C11H9+ 1 141.0699 -2.03
167.0729 C12H9N+ 1 167.073 0
168.0807 C12H10N+ 1 168.0808 -0.15
180.081 C13H10N+ 1 180.0808 1.36
194.0968 C14H12N+ 1 194.0964 2.08
196.112 C14H14N+ 1 196.1121 -0.23
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0385 4815.2 29
55.0541 5642.7 34
57.0699 1300.8 7
67.0542 3572 21
69.0697 869.3 5
79.0539 1743.7 10
80.0494 1479.3 9
81.0698 1450.9 8
91.0542 40647.8 248
93.0698 1222.8 7
95.049 4653.1 28
103.054 852.2 5
105.0332 1399.4 8
105.0445 3412.1 20
110.0601 4090.9 25
117.0573 11357.4 69
118.0651 22405.2 137
119.0728 6059.4 37
141.0696 933.6 5
167.0729 163154.6 999
168.0807 121557.1 744
180.081 4318.6 26
194.0968 9400.7 57
196.112 27043.1 165
//
