ACCESSION: MSBNK-Eawag_Additional_Specs-ET401901
RECORD_TITLE: DMT_p_246.1489_17.5; 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 4019
CH$NAME: DMT_p_246.1489_17.5
CH$NAME: Tetradehydrogenated N-Desmethyltramadol
CH$NAME: 1-(3-methoxyphenyl)-2-((methylamino)methyl)cyclohexan-1-ol -H4
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C15H19NO2
CH$EXACT_MASS: 245.1416
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 17.396 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1979365.125
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: splash10-0udr-1940000000-c65fe44fea17c41e6dc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0658 C3H8N+ NA 58.0651 10.84
60.0451 C2H6NO+ NA 60.0444 11.24
62.0607 C2H8NO+ NA 62.06 10.28
67.0549 C5H7+ NA 67.0542 9.8
68.05 C4H6N+ NA 68.0495 8.22
70.0656 C4H8N+ NA 70.0651 7.2
79.0543 C6H7+ 1 79.0542 0.37
83.0855 C6H11+ 1 83.0855 -0.67
84.0449 C4H6NO+ NA 84.0444 5.6
86.06 C4H8NO+ 1 86.06 -0.42
91.0543 C7H7+ 1 91.0542 0.32
93.0706 C7H9+ NA 93.0699 7.89
94.0656 C6H8N+ NA 94.0651 5.12
95.0492 C6H7O+ 1 95.0491 0.11
97.1018 C7H13+ NA 97.1012 6.47
107.0497 C7H7O+ NA 107.0491 5.05
107.0865 C8H11+ NA 107.0855 9.31
109.0657 C7H9O+ NA 109.0648 8.29
115.055 C9H7+ NA 115.0542 6.34
121.0648 C8H9O+ 1 121.0648 0.08
125.0598 C7H9O2+ 1 125.0597 0.49
128.062 C10H8+ 1 128.0621 -0.78
131.0495 C9H7O+ 1 131.0491 2.45
135.0445 C8H7O2+ 1 135.0441 3
135.0808 C9H11O+ 1 135.0804 2.59
141.0697 C11H9+ 1 141.0699 -1.41
143.0492 C10H7O+ 1 143.0491 0.47
143.0858 C11H11+ 1 143.0855 1.69
144.057 C10H8O+ 1 144.057 0.04
144.081 C10H10N+ 1 144.0808 1.59
145.0649 C10H9O+ 1 145.0648 0.98
146.0609 C9H8NO+ NA 146.06 5.81
146.073 C10H10O+ 1 146.0726 2.76
147.0689 C9H9NO+ NA 147.0679 7.04
147.0806 C10H11O+ 1 147.0804 1.41
152.0619 C12H8+ 1 152.0621 -0.74
153.0701 C12H9+ 1 153.0699 1.78
154.0667 C11H8N+ NA 154.0651 9.92
154.0776 C12H10+ 1 154.0777 -0.59
155.0859 C12H11+ 1 155.0855 2.58
156.0572 C11H8O+ 1 156.057 1.66
156.0808 C11H10N+ 1 156.0808 -0.14
156.0926 C12H12+ NA 156.0934 -5.05
157.0655 C11H9O+ 1 157.0648 4.77
157.0887 C11H11N+ 1 157.0886 0.36
158.0726 C11H10O+ 1 158.0726 -0.07
159.0684 C10H9NO+ 1 159.0679 3.13
159.0804 C11H11O+ 1 159.0804 -0.24
160.0761 C10H10NO+ 1 160.0757 2.65
160.0888 C11H12O+ 1 160.0883 3.11
162.0918 C10H12NO+ 1 162.0913 2.94
165.0699 C13H9+ 1 165.0699 0.01
166.0778 C13H10+ 1 166.0777 0.41
167.0856 C13H11+ 1 167.0855 0.53
168.0807 C12H10N+ 1 168.0808 -0.7
168.0938 C13H12+ 1 168.0934 2.55
169.0652 C12H9O+ 1 169.0648 2.16
169.0886 C12H11N+ 1 169.0886 0.23
169.1015 C13H13+ 1 169.1012 1.93
170.0603 C11H8NO+ 1 170.06 1.66
170.0967 C12H12N+ 1 170.0964 1.43
171.0804 C12H11O+ 1 171.0804 -0.3
172.0755 C11H10NO+ 1 172.0757 -1.22
172.0883 C12H12O+ 1 172.0883 -0.08
173.0961 C12H13O+ 1 173.0961 0.13
174.0916 C11H12NO+ 1 174.0913 1.32
181.0647 C13H9O+ 1 181.0648 -0.49
182.0727 C13H10O+ 1 182.0726 0.46
182.0968 C13H12N+ 1 182.0964 2.28
183.0807 C13H11O+ 1 183.0804 1.49
184.0751 C12H10NO+ 1 184.0757 -3.44
184.0885 C13H12O+ 1 184.0883 1.1
184.1122 C13H14N+ 1 184.1121 0.82
185.0836 C12H11NO+ 1 185.0835 0.57
185.1199 C13H15N+ 1 185.1199 -0.06
186.0912 C12H12NO+ 1 186.0913 -0.88
187.0986 C12H13NO+ 1 187.0992 -2.8
188.1072 C12H14NO+ 1 188.107 1.22
196.112 C14H14N+ 1 196.1121 -0.4
197.0962 C14H13O+ 1 197.0961 0.66
198.0909 C13H12NO+ 1 198.0913 -2.16
198.1278 C14H16N+ 1 198.1277 0.18
199.1119 C14H15O+ 1 199.1117 1
200.1067 C13H14NO+ 1 200.107 -1.48
212.1071 C14H14NO+ 1 212.107 0.49
213.115 C14H15NO+ 1 213.1148 0.73
226.1225 C15H16NO+ 1 226.1226 -0.54
228.1385 C15H18NO+ 1 228.1383 1.02
246.1481 C15H20NO2+ 1 246.1489 -3.07
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
55.0183 2592.6 3
55.0549 73921.3 91
56.0501 22881 28
58.0658 7962.2 9
60.0451 53047.3 65
62.0607 11117.7 13
67.0549 9083.9 11
68.05 5030.8 6
70.0656 5301.2 6
79.0543 25460.7 31
83.0855 26785.4 33
84.0449 2699 3
86.06 13363.7 16
91.0543 25515.2 31
93.0706 10576.2 13
94.0656 5679.1 7
95.0492 12638.1 15
96.16 8160.9 10
97.1018 9381 11
107.0497 7294.9 9
107.0865 3509.5 4
109.0657 6803 8
115.055 9084 11
121.0648 94880.9 117
125.0598 23527 29
128.062 11929.7 14
131.0495 5695.8 7
135.0445 30820.9 38
135.0556 9616.7 11
135.0808 3322.4 4
141.0697 19143.1 23
143.0492 2933.7 3
143.0858 4408.7 5
144.057 24121.5 29
144.081 3097.6 3
145.0649 18632.3 23
146.0609 6059.4 7
146.073 13328.5 16
147.0689 3438.8 4
147.0806 8557.1 10
152.0619 13233.6 16
153.0701 9170.1 11
154.0667 3388.4 4
154.0776 17246.8 21
155.0859 7409.1 9
156.0572 6739.8 8
156.0808 24645.6 30
156.0926 2882.8 3
157.0655 10857 13
157.0887 188253.1 233
158.0726 59789.4 74
159.0684 3119.9 3
159.0804 54430.3 67
160.0761 3721.1 4
160.0888 4477.6 5
162.0918 3197.1 3
165.0699 55667.7 69
166.0778 16977 21
167.0856 34193.6 42
168.0807 11186.2 13
168.0938 15315.3 19
169.0652 9388.5 11
169.0886 14314.4 17
169.1015 19982.1 24
170.0603 6873.8 8
170.0967 24227.9 30
171.0804 218697.6 271
172.0755 11234.1 13
172.0883 86379.5 107
173.0961 15732.4 19
174.0916 15487.5 19
181.0647 13992.4 17
182.0727 33381.8 41
182.0968 9990.5 12
183.0807 21217.5 26
184.0751 47421.9 58
184.0885 151678.3 188
184.1122 54376.9 67
185.0836 222489.1 276
185.1199 509359.6 632
186.0912 12409.9 15
187.0986 18268.1 22
188.1072 6744.3 8
195.0929 5158.2 6
196.112 13652.3 16
197.0962 20753.8 25
198.0909 69595.7 86
198.1278 3836.6 4
199.1119 85419 106
200.1067 804211.3 999
212.1071 123439.6 153
213.115 253385.1 314
226.1225 9908.4 12
228.1385 84914.6 105
228.2326 12238.2 15
246.1481 6982.5 8
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