ACCESSION: MSBNK-Eawag_Additional_Specs-ET402701
RECORD_TITLE: LID_p_247.1438_17.8; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4027
CH$NAME: LID_p_247.1438_17.8
CH$NAME: Hydroxy-tetradehydrogenated lidocaine
CH$NAME: 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide -H4 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C14H18N2O2
CH$EXACT_MASS: 246.1368
CH$SMILES: N/A
CH$IUPAC: N/A
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$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.966 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.09
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1441
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1462719.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00dj-5900000000-fbb2235f6c8f72dc4bea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.86
55.0542 C4H7+ 1 55.0542 -1.22
56.0495 C3H6N+ 1 56.0495 -0.07
57.0699 C4H9+ 1 57.0699 0.42
59.0491 C3H7O+ 1 59.0491 -0.47
62.0602 C2H8NO+ 1 62.06 2.04
67.0542 C5H7+ 1 67.0542 -0.89
69.0334 C4H5O+ 1 69.0335 -1.28
69.0698 C5H9+ 1 69.0699 -1.51
70.0287 C3H4NO+ 1 70.0287 -0.53
70.0652 C4H8N+ 1 70.0651 1.54
70.0731 H10N2O2+ NA 70.0737 -8.49
72.0443 C3H6NO+ 1 72.0444 -1.17
72.0807 C4H10N+ 1 72.0808 -0.86
74.06 C3H8NO+ 1 74.06 -0.89
79.0541 C6H7+ 1 79.0542 -0.98
80.0491 C5H6N+ NA 80.0495 -5.03
81.0697 C6H9+ 1 81.0699 -1.87
83.0855 C6H11+ 1 83.0855 -0.4
88.0756 C4H10NO+ 1 88.0757 -0.98
91.0542 C7H7+ 1 91.0542 -0.1
93.0698 C7H9+ 1 93.0699 -0.31
95.0491 C6H7O+ 1 95.0491 -0.45
95.0856 C7H11+ 1 95.0855 0.5
97.0643 C6H9O+ 1 97.0648 -4.84
98.06 C5H8NO+ 1 98.06 -0.75
98.0962 C6H12N+ 1 98.0964 -2.01
103.0542 C8H7+ 1 103.0542 -0.15
105.0698 C8H9+ 1 105.0699 -0.52
106.0778 C8H10+ 1 106.0777 0.74
107.0856 C8H11+ 1 107.0855 0.33
109.0646 C7H9O+ 1 109.0648 -1.78
109.1015 C8H13+ 1 109.1012 2.54
110.1045 C3H14N2O2+ 1 110.105 -4.79
116.0623 C9H8+ 1 116.0621 2.17
117.0572 C8H7N+ 1 117.0573 -1.14
118.0649 C8H8N+ 1 118.0651 -1.62
119.0487 C8H7O+ 1 119.0491 -3.34
119.0855 C9H11+ 1 119.0855 -0.08
120.0807 C8H10N+ 1 120.0808 -0.49
121.0646 C8H9O+ 1 121.0648 -1.94
121.1017 C9H13+ 1 121.1012 4.1
123.0804 C8H11O+ 1 123.0804 -0.71
129.0698 C10H9+ 1 129.0699 -0.88
130.0649 C9H8N+ 1 130.0651 -2.03
130.0733 C5H10N2O2+ 1 130.0737 -2.91
131.0852 C10H11+ 1 131.0855 -2.27
132.0806 C9H10N+ 1 132.0808 -1.2
133.0522 C8H7NO+ 1 133.0522 -0.32
133.0759 C8H9N2+ 1 133.076 -1.17
133.0884 C9H11N+ 1 133.0886 -1.76
146.0965 C10H12N+ 1 146.0964 0.84
148.0756 C9H10NO+ 1 148.0757 -0.52
148.1119 C10H14N+ 1 148.1121 -0.99
174.0902 C11H12NO+ NA 174.0913 -6.4
247.1436 C14H19N2O2+ 1 247.1441 -1.92
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0175 1673.9 2
52.9314 1680.5 2
54.3204 1735.3 2
55.0178 2182.2 3
55.0542 19472.1 31
56.0495 39713.8 65
56.0575 6700.1 11
57.0528 5201.9 8
57.0699 3034.6 4
59.0491 10115.2 16
62.0602 2866.4 4
67.0542 6404.2 10
69.0334 2319 3
69.0698 13257.4 21
69.3939 4159.8 6
70.0287 5489.4 9
70.0652 2034.4 3
70.0731 7037.6 11
72.0443 37721.1 61
72.0807 608152.2 999
74.06 9320.5 15
75.0632 3020 4
79.0541 17324.4 28
80.0491 2921.1 4
81.0697 3384.9 5
83.0855 3529.3 5
86.1847 1921.6 3
88.0756 3240.9 5
89.0788 2236.4 3
91.0542 13115.3 21
93.0698 14136.6 23
95.0491 5347.5 8
95.0856 5022.5 8
97.0643 2868.4 4
98.06 3926.5 6
98.0962 2484.4 4
103.0542 31811.3 52
105.0698 181647.8 298
106.0778 5288.1 8
107.0856 20827.1 34
109.0646 2858.5 4
109.1015 3903.7 6
110.1045 5358 8
116.0623 2691.6 4
116.5313 2146.1 3
117.0572 9612.9 15
118.0649 15935.8 26
119.0487 3691.9 6
119.0855 15275.4 25
120.0807 96363.8 158
121.0646 2309.1 3
121.1017 3327.2 5
123.0804 26766.5 43
129.0698 21267.9 34
130.0649 29700.6 48
130.0733 20077.1 32
131.0759 3047.5 5
131.0852 15114.5 24
132.0806 51138.1 84
133.0522 21041.3 34
133.0759 30595.4 50
133.0884 42826.3 70
138.0996 3352 5
146.0965 13552.4 22
148.0756 165962.4 272
148.1119 461302.3 757
156.6748 2152.6 3
166.0945 5443.5 8
174.0902 3903.7 6
185.1151 2612 4
217.0752 2230.3 3
229.2357 3446 5
247.1436 7339.5 12
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