ACCESSION: MSBNK-Eawag_Additional_Specs-ET080202
RECORD_TITLE: LID_207.1492_9.6; LC-ESI-QFT; MS2; CE: 15-90; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 802
CH$NAME: LID_207.1492_9.6
CH$NAME: N-desethyllidocaine
CH$NAME: N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C12H18N2O
CH$EXACT_MASS: 206.1419
CH$SMILES: CCNCC(=O)NC1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
CH$LINK: CAS
7728-40-7
CH$LINK: CHEBI
222828
CH$LINK: KEGG
C16561
CH$LINK: PUBCHEM
CID:24415
CH$LINK: INCHIKEY
WRMRXPASUROZGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22824
CH$LINK: COMPTOX
DTXSID60228006
AC$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 15, 30, 45, 60, 70 or 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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.149
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$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: splash10-0a4i-9000000000-95e3acccf197e77470a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0654 C3H8N+ 1 58.0651 4.9
73.0649 C4H9O+ 1 73.0648 1.9
79.0543 C6H7+ 1 79.0542 0.67
103.0546 C8H7+ 1 103.0542 3.14
105.0697 C8H9+ 1 105.0699 -1.3
106.0651 C7H8N+ 1 106.0651 0.14
107.0728 C7H9N+ 1 107.073 -1.78
117.0572 C8H7N+ 1 117.0573 -0.77
122.0962 C8H12N+ 1 122.0964 -1.85
123.0801 C8H11O+ 1 123.0804 -3.1
132.0806 C9H10N+ 1 132.0808 -0.95
134.0964 C9H12N+ 1 134.0964 0.11
150.0914 C9H12NO+ 1 150.0913 0.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
58.0654 10019564 999
73.0649 36883.6 3
79.0543 13448.1 1
103.0546 10455.2 1
105.0697 240233.4 23
106.0651 15211.5 1
107.0728 246564.5 24
117.0572 45857.6 4
122.0962 353979.4 35
123.0801 93347.6 9
132.0806 41470.2 4
134.0964 10377.9 1
150.0914 35835.4 3
//
