MassBank Record: MSBNK-Eawag_Additional_Specs-ET050604
ACCESSION: MSBNK-Eawag_Additional_Specs-ET050604
RECORD_TITLE: DEP_216.1383_16.4; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 506
CH$NAME: DEP_216.1383_16.4
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H17NO
CH$EXACT_MASS: 215.1310
CH$SMILES: CC(CC1=CC=CC=C1)N(CC#C)C(C)=O
CH$IUPAC: InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3
CH$LINK: INCHIKEY
JJOSIKPABYYKOP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891584
CH$LINK: PUBCHEM
CID:133052751
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 216.1383
MS$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: splash10-052b-9300000000-f6e9d4093b511ec690ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0232 C4H3+ 1 51.0229 4.97
53.0387 C4H5+ 1 53.0386 3.08
57.07 C4H9+ 1 57.0699 2.69
72.0807 C4H10N+ 1 72.0808 -0.5
77.0386 C6H5+ 1 77.0386 -0.09
81.0336 C5H5O+ 1 81.0335 0.73
91.0542 C7H7+ 1 91.0542 0.04
95.0492 C6H7O+ 1 95.0491 0.2
105.0448 C6H5N2+ 1 105.0447 0.34
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
50.0151 1363.1 10
51.0232 1970 14
53.0387 20494.2 154
57.07 5372.6 40
72.0807 1993.1 15
77.0386 31314.7 236
81.0336 4900.3 37
91.0542 30195 228
95.0492 132256.7 999
105.0448 97283.5 734
//