ACCESSION: MSBNK-Eawag_Additional_Specs-ET090005
RECORD_TITLE: MEX_180.1383_11.9; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 900
CH$NAME: MEX_180.1383_11.9
CH$NAME: Mexiletine
CH$NAME: 1-(2,6-dimethylphenoxy)propan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C11H17NO
CH$EXACT_MASS: 179.1310
CH$SMILES: CC(N)COc1c(C)cccc1C
CH$IUPAC: InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
CH$LINK: CAS
94991-73-8
CH$LINK: CHEBI
6916
CH$LINK: KEGG
D08215
CH$LINK: PUBCHEM
CID:4178
CH$LINK: INCHIKEY
VLPIATFUUWWMKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4034
CH$LINK: COMPTOX
DTXSID8048446
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 180.1382
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1383
MS$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: splash10-0a4i-9500000000-9a364fda721f96e6e368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.55
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.72
95.0491 C6H7O+ 1 95.0491 -0.75
103.0542 C8H7+ 1 103.0542 -0.55
105.0698 C8H9+ 1 105.0699 -0.73
107.0854 C8H11+ 1 107.0855 -1.18
109.0648 C7H9O+ 1 109.0648 -0.38
117.07 C9H9+ 1 117.0699 1.31
119.0858 C9H11+ 1 119.0855 1.96
121.0647 C8H9O+ 1 121.0648 -1.08
122.0727 C8H10O+ 1 122.0726 0.85
123.0802 C8H11O+ 1 123.0804 -2.04
130.0772 C10H10+ 1 130.0777 -3.55
133.0756 C8H9N2+ 1 133.076 -2.97
135.0803 C9H11O+ 1 135.0804 -1.34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.0655 5677521.5 999
77.0386 100795.2 17
79.0543 1383533.8 243
91.0542 416968.5 73
93.0698 195621.7 34
95.0491 975865.9 171
103.0542 851329.1 149
105.0451 204843.2969 36
105.0698 2767326.2 486
107.0854 99821.3 17
109.0648 33096.6 5
117.07 12426 2
119.0858 14794.7 2
121.0647 881006.6 155
122.0727 15301.6 2
123.0802 98334.9 17
130.0772 9017.6 1
133.0756 11459.1 2
135.0803 144543 25
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