ACCESSION: MSBNK-Eawag_Additional_Specs-ET090705
RECORD_TITLE: MEX_208.1332_16.9; LC-ESI-QFT; MS2; CE: 75; 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 907
CH$NAME: MEX_208.1332_16.9
CH$NAME: N-formylmexiletine
CH$NAME: N-[1-(2,6-dimethylphenoxy)propan-2-yl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H17NO2
CH$EXACT_MASS: 207.1259
CH$SMILES: CC(COc1c(C)cccc1C)NC=O
CH$IUPAC: InChI=1S/C12H17NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,8,11H,7H2,1-3H3,(H,13,14)
CH$LINK: PUBCHEM
CID:54461473
CH$LINK: INCHIKEY
XBXKOKJLEVOCTF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60891592
AC$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 75 (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$CHROMATOGRAPHY: RETENTION_TIME 16.5 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 208.1332
MS$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: splash10-0a4r-9000000000-f93720ee9ef9c22f9153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
58.0651 C3H8N+ 1 58.0651 0.25
59.0491 C3H7O+ 1 59.0491 0.15
71.0603 C3H7N2+ 1 71.0604 -0.49
73.0645 C4H9O+ 1 73.0648 -3.99
79.0542 C6H7+ 1 79.0542 -0.59
86.06 C4H8NO+ 1 86.06 -0.35
91.0541 C7H7+ 1 91.0542 -1.83
95.0493 C6H7O+ 1 95.0491 1.14
103.0543 C8H7+ 1 103.0542 0.81
105.0697 C8H9+ 1 105.0699 -1.78
107.049 C7H7O+ 1 107.0491 -1.51
121.0649 C8H9O+ 1 121.0648 0.82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
53.0022 1677.9 14
58.0651 118105.5 999
59.0491 3668.1 31
71.0603 1742.7 14
73.0645 972.6 8
79.0542 5174 43
86.06 66433.5 561
91.0541 1149.2 9
95.0493 1015.1 8
103.0543 1836.1 15
105.0697 11845.5 100
107.049 1450 12
121.0649 3398.9 28
//
