ACCESSION: MSBNK-Eawag_Additional_Specs-ET090904
RECORD_TITLE: MEX_280.1544_16.8; 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 Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 909
CH$NAME: MEX_280.1544_16.8
CH$NAME: N-succinylmexiletine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: CC(COc1c(C)cccc1C)NC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-5-4-6-11(2)15(10)20-9-12(3)16-13(17)7-8-14(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
CH$LINK: INCHIKEY
VLGUKBMOYDQZNE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20891593
CH$LINK: PUBCHEM
CID:133052755
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 16.4 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 280.1543
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$SPLASH: splash10-0pba-5900000000-1da512fb2fdd9b4abf03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.52
55.0541 C4H7+ 1 55.0542 -3.03
56.0494 C3H6N+ 1 56.0495 -1.17
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 0.76
59.0492 C3H7O+ 1 59.0491 0.66
60.0808 C3H10N+ 1 60.0808 -0.43
65.0384 C5H5+ 1 65.0386 -2.72
67.0543 C5H7+ 1 67.0542 1.39
69.0699 C5H9+ 1 69.0699 0.34
72.0444 C3H6NO+ 1 72.0444 0
73.0285 C3H5O2+ 1 73.0284 0.88
79.054 C6H7+ 1 79.0542 -2.49
82.0287 C4H4NO+ 1 82.0287 -0.61
84.0443 C4H6NO+ 1 84.0444 -0.84
84.081 C5H10N+ 1 84.0808 2.43
87.0442 C4H7O2+ 1 87.0441 1.77
91.0543 C7H7+ 1 91.0542 1.24
93.0698 C7H9+ 1 93.0699 -0.82
95.049 C6H7O+ 1 95.0491 -1.17
100.0393 C4H6NO2+ 1 100.0393 0.05
101.0233 C4H5O3+ 1 101.0233 -0.3
101.0601 C5H9O2+ 1 101.0597 3.5
105.0699 C8H9+ 1 105.0699 0.32
107.0855 C8H11+ 1 107.0855 0.03
112.0392 C5H6NO2+ 1 112.0393 -0.76
112.0758 C6H10NO+ 1 112.0757 0.71
121.0286 C7H5O2+ 1 121.0284 1.77
121.0395 C6H5N2O+ 1 121.0396 -1.48
121.0648 C8H9O+ 1 121.0648 -0.01
122.0321 C2H6N2O4+ 1 122.0322 -0.89
123.0805 C8H11O+ 1 123.0804 0.15
135.0806 C9H11O+ 1 135.0804 1.32
140.0705 C7H10NO2+ 1 140.0706 -0.39
149.0234 C8H5O3+ 1 149.0233 0.74
150.0268 C3H6N2O5+ 1 150.0271 -2.42
158.0815 C7H12NO3+ 1 158.0812 1.96
181.0498 C9H9O4+ 1 181.0495 1.74
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
55.0179 13622.9 171
55.0541 1400.3 17
56.0494 844 10
57.0699 7372.1 92
58.0652 79569.5 999
59.0492 12809.6 160
60.0808 974.5 12
65.0384 913.8 11
67.0543 1052.7 13
69.0699 8109.5 101
72.0444 15182.3 190
73.0285 7173.5 90
79.054 3298.9 41
82.0287 4276.5 53
84.0443 5344.7 67
84.081 1994.2 25
87.0442 811 10
91.0543 1623.4 20
93.0698 1647.6 20
95.049 1385.6 17
100.0393 20319.6 255
101.0233 8391.8 105
101.0601 1072.2 13
105.0699 19820.8 248
107.0855 3896.3 48
112.0392 3517.7 44
112.0758 26033.6 326
121.0286 6376.6 80
121.0395 1398.5 17
121.0648 16325 204
122.0321 6000.5 75
123.0805 1149.5 14
135.0806 3780.5 47
140.0705 28199.8 354
149.0234 65901.6 827
150.0268 65284.5 819
158.0815 7699 96
181.0498 1707.6 21
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