ACCESSION: MSBNK-Eawag-EQ317806
RECORD_TITLE: Tepraloxydim; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3178
CH$NAME: Tepraloxydim
CH$NAME: E-Tepraloxydim
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H24ClNO4
CH$EXACT_MASS: 341.13939
CH$SMILES: CC/C(=N\OC\C=C\Cl)/C=1C(=O)CC(CC=1O)C2CCOCC2
CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+
CH$LINK: CAS
149979-41-9
CH$LINK: INCHIKEY
IOYNQIMAUDJVEI-BMVIKAAMSA-N
CH$LINK: CHEMSPIDER
11677300
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1471
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0005-9500000000-44291133990ba2972159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.01
55.0544 C4H7+ 1 55.0542 3.15
56.0497 C3H6N+ 1 56.0495 3.65
57.0574 C3H7N+ 1 57.0573 1.92
58.0653 C3H8N+ 1 58.0651 3
65.0387 C5H5+ 1 65.0386 1.28
66.0338 C4H4N+ 1 66.0338 0.22
66.0465 C5H6+ 1 66.0464 2.1
67.0179 C4H3O+ 1 67.0178 0.58
67.0418 C4H5N+ 1 67.0417 1.63
67.0543 C5H7+ 1 67.0542 0.94
68.0495 C4H6N+ 1 68.0495 0.95
68.9972 C3HO2+ 1 68.9971 0.64
69.0335 C4H5O+ 1 69.0335 0.42
69.0699 C5H9+ 1 69.0699 0.92
70.0288 C3H4NO+ 1 70.0287 0.71
70.0652 C4H8N+ 1 70.0651 0.35
71.0491 C4H7O+ 1 71.0491 -0.3
71.073 C4H9N+ 1 71.073 0.55
72.0444 C3H6NO+ 1 72.0444 0
72.0808 C4H10N+ 1 72.0808 0.61
74.9996 C3H4Cl+ 1 74.9996 0.34
77.0386 C6H5+ 1 77.0386 0.17
78.0465 C6H6+ 1 78.0464 1.13
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.18
80.062 C6H8+ 1 80.0621 -0.02
81.0335 C5H5O+ 1 81.0335 -0.14
81.0574 C5H7N+ 1 81.0573 0.98
81.0699 C6H9+ 1 81.0699 0.29
82.0651 C5H8N+ 1 82.0651 0.05
83.0491 C5H7O+ 1 83.0491 -0.14
84.0444 C4H6NO+ 1 84.0444 0.35
84.0808 C5H10N+ 1 84.0808 -0.07
86.0601 C4H8NO+ 1 86.06 0.23
91.0542 C7H7+ 1 91.0542 0.04
92.0495 C6H6N+ 1 92.0495 0.26
92.0621 C7H8+ 1 92.0621 0.96
93.0573 C6H7N+ 1 93.0573 -0.22
93.0699 C7H9+ 1 93.0699 -0.07
94.0651 C6H8N+ 1 94.0651 -0.06
95.0492 C6H7O+ 2 95.0491 0.2
95.073 C6H9N+ 1 95.073 0.2
95.0855 C7H11+ 1 95.0855 -0.39
96.0444 C5H6NO+ 1 96.0444 0.21
96.0809 C6H10N+ 1 96.0808 1.09
97.0523 C5H7NO+ 1 97.0522 0.46
97.0649 C6H9O+ 1 97.0648 1.22
98.0601 C5H8NO+ 1 98.06 0.3
103.0542 C8H7+ 1 103.0542 0.13
104.0496 C7H6N+ 1 104.0495 1.29
104.0621 C8H8+ 1 104.0621 0.75
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.6
106.0651 C7H8N+ 1 106.0651 0.14
107.0492 C7H7O+ 2 107.0491 0.83
107.0729 C7H9N+ 1 107.073 -0.19
107.0855 C8H11+ 1 107.0855 -0.06
108.0444 C6H6NO+ 1 108.0444 0.09
108.0808 C7H10N+ 1 108.0808 0.41
109.0285 C6H5O2+ 2 109.0284 0.68
109.0523 C6H7NO+ 1 109.0522 0.87
109.0649 C7H9O+ 2 109.0648 0.54
110.0601 C6H8NO+ 1 110.06 0.45
110.0964 C7H12N+ 1 110.0964 0.04
111.044 C6H7O2+ 2 111.0441 -0.05
111.0679 C6H9NO+ 1 111.0679 0.76
112.0755 C6H10NO+ 1 112.0757 -1.34
114.0914 C6H12NO+ 1 114.0913 0.96
115.0542 C9H7+ 1 115.0542 0.03
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.66
118.0652 C8H8N+ 1 118.0651 0.29
118.0779 C9H10+ 1 118.0777 1.59
119.0493 C8H7O+ 2 119.0491 1.42
119.0604 C7H7N2+ 1 119.0604 0.04
119.073 C8H9N+ 1 119.073 0.25
119.0857 C9H11+ 1 119.0855 1.29
120.0444 C7H6NO+ 1 120.0444 0.08
120.0808 C8H10N+ 1 120.0808 0.2
121.0648 C8H9O+ 2 121.0648 0.07
122.06 C7H8NO+ 1 122.06 -0.17
122.0964 C8H12N+ 1 122.0964 -0.13
123.0439 C7H7O2+ 1 123.0441 -1.51
123.0679 C7H9NO+ 1 123.0679 -0.12
124.0393 C6H6NO2+ 1 124.0393 -0.04
124.0756 C7H10NO+ 1 124.0757 -0.33
126.0549 C6H8NO2+ 1 126.055 -0.12
128.0621 C10H8+ 1 128.0621 0.14
129.0698 C10H9+ 1 129.0699 -0.59
130.0652 C9H8N+ 1 130.0651 0.73
130.0778 C10H10+ 1 130.0777 0.83
131.0491 C9H7O+ 2 131.0491 -0.39
131.073 C9H9N+ 1 131.073 0.3
131.0855 C10H11+ 1 131.0855 -0.13
132.0572 C9H8O+ 2 132.057 1.77
132.0809 C9H10N+ 1 132.0808 0.79
133.0522 C8H7NO+ 1 133.0522 -0.11
133.0648 C9H9O+ 2 133.0648 0.37
133.0887 C9H11N+ 1 133.0886 0.9
133.1013 C10H13+ 1 133.1012 0.7
134.06 C8H8NO+ 1 134.06 0
134.0965 C9H12N+ 1 134.0964 0.63
135.044 C8H7O2+ 2 135.0441 -0.12
135.0803 C9H11O+ 2 135.0804 -1.19
136.0757 C8H10NO+ 1 136.0757 0.36
137.0597 C8H9O2+ 2 137.0597 -0.04
137.0836 C8H11NO+ 1 137.0835 0.33
138.0914 C8H12NO+ 1 138.0913 0.07
141.0696 C11H9+ 1 141.0699 -2.03
142.05 C6H8NO3+ 1 142.0499 0.71
142.0655 C10H8N+ 1 142.0651 2.56
142.0781 C11H10+ 1 142.0777 2.94
143.073 C10H9N+ 1 143.073 0.55
143.0855 C11H11+ 1 143.0855 0.02
144.0568 C10H8O+ 2 144.057 -0.81
144.0807 C10H10N+ 1 144.0808 -0.18
145.0649 C10H9O+ 2 145.0648 0.47
145.0886 C10H11N+ 1 145.0886 -0.14
146.0602 C9H8NO+ 1 146.06 0.82
146.0964 C10H12N+ 1 146.0964 -0.52
147.044 C9H7O2+ 2 147.0441 -0.31
147.0679 C9H9NO+ 1 147.0679 0.37
147.0806 C10H11O+ 2 147.0804 1.35
148.0758 C9H10NO+ 1 148.0757 0.74
148.1121 C10H14N+ 1 148.1121 -0.11
149.0598 C9H9O2+ 2 149.0597 0.5
150.055 C8H8NO2+ 1 150.055 0.3
150.0915 C9H12NO+ 1 150.0913 1.06
153.07 C12H9+ 1 153.0699 0.87
154.078 C12H10+ 1 154.0777 1.94
155.0606 C10H7N2+ 1 155.0604 1.32
155.0858 C12H11+ 1 155.0855 1.63
156.0804 C11H10N+ 1 156.0808 -2.22
158.0964 C11H12N+ 1 158.0964 -0.16
159.0804 C11H11O+ 2 159.0804 -0.26
160.0756 C10H10NO+ 1 160.0757 -0.56
161.0597 C10H9O2+ 2 161.0597 0.21
162.055 C9H8NO2+ 1 162.055 0.03
162.0913 C10H12NO+ 1 162.0913 -0.06
164.0703 C9H10NO2+ 1 164.0706 -1.62
166.0864 C9H12NO2+ 1 166.0863 0.81
174.0915 C11H12NO+ 1 174.0913 0.63
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
51.0231 154721.8 5
55.0544 148096.2 5
56.0497 1357709.3 47
57.0574 165038 5
58.0653 155463.4 5
65.0387 4982566.2 174
66.0338 469637.8 16
66.0465 509720.2 17
67.0179 738781.6 25
67.0418 2968767.9 103
67.0543 7669662.8 268
68.0495 7475441.7 261
68.9972 491353.9 17
69.0335 2389591.4 83
69.0699 346125.1 12
70.0288 510407.9 17
70.0652 1388182.2 48
71.0491 105020.3 3
71.073 201410.8 7
72.0444 1036753 36
72.0808 656991.7 22
74.9996 8345638.9 291
77.0386 4155362 145
78.0465 600818.8 21
79.0542 11656130 407
80.0495 3048112.4 106
80.062 485004.5 16
81.0335 2185638.8 76
81.0574 996884.7 34
81.0699 3491793.2 122
82.0651 5125384.8 179
83.0491 3640557.9 127
84.0444 514578.9 17
84.0808 218972.7 7
86.0601 101282.9 3
91.0542 23757731.3 830
92.0495 764010.6 26
92.0621 98218.9 3
93.0573 3399627.3 118
93.0699 8540610 298
94.0651 6086606.7 212
95.0492 10122967 353
95.073 585646.4 20
95.0855 671445.6 23
96.0444 13259601.7 463
96.0809 1088717.5 38
97.0523 944165.1 33
97.0649 370279.9 12
98.0601 28575037.7 999
103.0542 10705900 374
104.0496 210971 7
104.0621 190581 6
105.0448 4870103.6 170
105.0699 5044374 176
106.0651 1350762.9 47
107.0492 2028817.4 70
107.0729 618779.2 21
107.0855 621173.3 21
108.0444 840410.1 29
108.0808 7183868.8 251
109.0285 150907.7 5
109.0523 489673.9 17
109.0649 1343769 46
110.0601 5661560.4 197
110.0964 2348073.1 82
111.044 2365246 82
111.0679 1362005.6 47
112.0755 124340.3 4
114.0914 209182 7
115.0542 3979231.5 139
116.062 1035160.2 36
117.0573 1010658.5 35
117.0698 2311009 80
118.0652 1539699.3 53
118.0779 127289.9 4
119.0493 854804 29
119.0604 150117.2 5
119.073 416019.6 14
119.0857 869086.6 30
120.0444 496011.6 17
120.0808 1222087.1 42
121.0648 12611123.5 440
122.06 1938182.4 67
122.0964 194276.1 6
123.0439 261889.3 9
123.0679 98556.2 3
124.0393 994911.3 34
124.0756 1281053.6 44
126.0549 1074775.8 37
128.0621 2438858.1 85
129.0698 1638242.7 57
130.0652 1118094.6 39
130.0778 467205.1 16
131.0491 806842.2 28
131.073 528237.4 18
131.0855 676790.4 23
132.0572 87203.1 3
132.0809 1159727.2 40
133.0522 368810.3 12
133.0648 418603.9 14
133.0887 140862.8 4
133.1013 98758.6 3
134.06 724665 25
134.0965 516826.4 18
135.044 182778.2 6
135.0803 122994.9 4
136.0757 2545300.1 88
137.0597 262195.1 9
137.0836 207108.7 7
138.0914 2295699 80
141.0696 763432.7 26
142.05 1462690.1 51
142.0655 187542.7 6
142.0781 111581.7 3
143.073 385751.5 13
143.0855 140952.6 4
144.0568 177502.2 6
144.0807 809620.6 28
145.0649 490115 17
145.0886 186304.7 6
146.0602 897947.2 31
146.0964 729003.8 25
147.044 1179926.5 41
147.0679 209230.8 7
147.0806 188032.8 6
148.0758 1253356.4 43
148.1121 161552.1 5
149.0598 3202050.4 111
150.055 144921.2 5
150.0915 225703.9 7
153.07 500575.8 17
154.078 170586 5
155.0606 426991 14
155.0858 107341.6 3
156.0804 259454.3 9
158.0964 437580.8 15
159.0804 120420.7 4
160.0756 886455.4 30
161.0597 205038.5 7
162.055 177478.7 6
162.0913 410127.9 14
164.0703 845351.2 29
166.0864 629651.7 22
174.0915 174560.2 6
//
