ACCESSION: MSBNK-Eawag_Additional_Specs-ET090004
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-9500000000-9ef54de393ed768d242f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.6
79.0543 C6H7+ 1 79.0542 0.8
91.0542 C7H7+ 1 91.0542 -0.62
93.0699 C7H9+ 1 93.0699 0.25
95.0491 C6H7O+ 1 95.0491 -0.43
103.0542 C8H7+ 1 103.0542 -0.65
105.0698 C8H9+ 1 105.0699 -0.54
107.0855 C8H11+ 1 107.0855 -0.62
109.0649 C7H9O+ 1 109.0648 0.72
117.0698 C9H9+ 1 117.0699 -0.83
119.0857 C9H11+ 1 119.0855 1.12
121.0647 C8H9O+ 1 121.0648 -0.84
122.0725 C8H10O+ 1 122.0726 -1.12
123.0803 C8H11O+ 1 123.0804 -0.74
133.0761 C8H9N2+ 1 133.076 0.49
135.0804 C9H11O+ 1 135.0804 -0.68
163.1117 C11H15O+ 1 163.1117 -0.32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
58.0655 8940551 999
77.0387 38856 4
79.0543 611424.4 68
91.0542 252672 28
93.0699 139590.8 15
95.0491 289957 32
103.0542 398464.2 44
105.0698 3405287.8 380
107.0855 178706.4 19
109.0649 13924.9 1
117.0698 10157.3 1
119.0857 9843.5 1
121.0647 1495070.5 167
122.0725 38797.3 4
123.0803 317044.3 35
133.0761 62140.5 6
135.0804 288529.7 32
163.1117 66084 7
//
