ACCESSION: MSBNK-LCSB-LU047403
RECORD_TITLE: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 474
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9038
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9036
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N2O5
CH$EXACT_MASS: 296.1372
CH$SMILES: CCOC1=CC(=C(OCC)C=C1N1CCOCC1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3
CH$LINK: CAS
86-16-8
CH$LINK: PUBCHEM
CID:66571
CH$LINK: INCHIKEY
KNHGNICBXADRMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59941
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.266 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8457135.25
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: splash10-000g-0970000000-b698677760828232ed1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.78
53.0386 C4H5+ 1 53.0386 0.36
54.0338 C3H4N+ 1 54.0338 -0.71
55.0178 C3H3O+ 1 55.0178 -1.28
56.0495 C3H6N+ 1 56.0495 0.37
57.0574 C3H7N+ 1 57.0573 0.92
58.0651 C3H8N+ 1 58.0651 0.08
65.0387 C5H5+ 1 65.0386 1.15
67.0415 C4H5N+ 1 67.0417 -1.8
67.054 C5H7+ 1 67.0542 -2.86
68.013 C3H2NO+ 1 68.0131 -0.69
68.0494 C4H6N+ 1 68.0495 -1.71
69.0335 C4H5O+ 1 69.0335 -0.54
70.0287 C3H4NO+ 1 70.0287 -0.74
70.065 C4H8N+ 1 70.0651 -1.62
72.0444 C3H6NO+ 1 72.0444 -0.13
73.0648 C4H9O+ 1 73.0648 -0.28
74.0963 C4H12N+ 1 74.0964 -1.54
78.0336 C5H4N+ 1 78.0338 -2.38
80.0495 C5H6N+ 1 80.0495 -0.12
81.0334 C5H5O+ 1 81.0335 -1.67
82.0287 C4H4NO+ 1 82.0287 -0.07
82.0652 C5H8N+ 1 82.0651 0.57
84.0444 C4H6NO+ 1 84.0444 -0.07
85.0521 C4H7NO+ 1 85.0522 -1.92
86.0601 C4H8NO+ 1 86.06 0.79
90.034 C6H4N+ 1 90.0338 2.06
91.0543 C7H7+ 1 91.0542 0.85
92.0495 C6H6N+ 1 92.0495 0.23
93.0446 C5H5N2+ 1 93.0447 -1.6
93.0572 C6H7N+ 1 93.0573 -0.57
94.0287 C5H4NO+ 1 94.0287 -0.21
94.0651 C6H8N+ 1 94.0651 -0.05
95.0365 C5H5NO+ 1 95.0366 -0.75
95.0603 C5H7N2+ 1 95.0604 -0.41
96.0443 C5H6NO+ 1 96.0444 -0.87
96.0806 C6H10N+ 1 96.0808 -2.07
98.06 C5H8NO+ 1 98.06 -0.65
104.0493 C7H6N+ 1 104.0495 -1.7
105.0447 C6H5N2+ 1 105.0447 -0.53
105.0573 C7H7N+ 1 105.0573 -0.34
106.0286 C6H4NO+ 1 106.0287 -1.16
106.065 C7H8N+ 1 106.0651 -1.31
107.0127 C6H3O2+ 1 107.0128 -0.27
107.024 C5H3N2O+ 1 107.024 0.13
107.0604 C6H7N2+ 1 107.0604 0.55
108.0443 C6H6NO+ 1 108.0444 -1.14
108.0682 C6H8N2+ 1 108.0682 -0.34
108.0806 C7H10N+ 1 108.0808 -1.5
109.0281 C6H5O2+ 1 109.0284 -3.07
109.0523 C6H7NO+ 1 109.0522 1.15
109.0762 C6H9N2+ 1 109.076 1.59
110.0236 C5H4NO2+ 1 110.0237 -0.27
110.06 C6H8NO+ 1 110.06 -0.63
111.068 C6H9NO+ 1 111.0679 1.47
112.0756 C6H10NO+ 1 112.0757 -0.41
118.0651 C8H8N+ 1 118.0651 -0.4
119.0604 C7H7N2+ 1 119.0604 -0.09
119.0731 C8H9N+ 1 119.073 1.17
120.0444 C7H6NO+ 1 120.0444 0.31
120.0807 C8H10N+ 1 120.0808 -0.27
121.0397 C6H5N2O+ 1 121.0396 0.43
121.0522 C7H7NO+ 1 121.0522 -0.35
121.0647 C8H9O+ 1 121.0648 -1.07
121.076 C7H9N2+ 1 121.076 -0.4
122.0236 C6H4NO2+ 1 122.0237 -0.74
122.0599 C7H8NO+ 1 122.06 -1.12
123.0317 C6H5NO2+ 1 123.0315 1.84
123.044 C7H7O2+ 1 123.0441 -0.54
123.0551 C6H7N2O+ 1 123.0553 -1.68
123.0678 C7H9NO+ 1 123.0679 -0.4
124.0394 C6H6NO2+ 1 124.0393 0.75
124.0521 C7H8O2+ 1 124.0519 1.71
124.0629 C6H8N2O+ 1 124.0631 -1.57
124.0757 C7H10NO+ 1 124.0757 -0.12
125.0345 C5H5N2O2+ 1 125.0346 -0.18
126.0549 C6H8NO2+ 1 126.055 -0.54
132.0445 C8H6NO+ 1 132.0444 0.58
133.0397 C7H5N2O+ 1 133.0396 0.39
133.0523 C8H7NO+ 1 133.0522 0.83
133.0759 C8H9N2+ 1 133.076 -0.7
134.0236 C7H4NO2+ 1 134.0237 -0.46
134.0474 C7H6N2O+ 1 134.0475 -0.39
134.06 C8H8NO+ 1 134.06 -0.63
135.0315 C7H5NO2+ 1 135.0315 -0.21
135.0439 C8H7O2+ 1 135.0441 -1.36
135.0552 C7H7N2O+ 1 135.0553 -0.59
135.0679 C8H9NO+ 1 135.0679 0.18
135.0918 C8H11N2+ 1 135.0917 0.71
136.0393 C7H6NO2+ 1 136.0393 -0.3
136.063 C7H8N2O+ 1 136.0631 -0.79
136.0756 C8H10NO+ 1 136.0757 -0.36
137.0472 C7H7NO2+ 1 137.0471 0.28
137.0709 C7H9N2O+ 1 137.0709 -0.65
137.0835 C8H11NO+ 1 137.0835 0.22
138.0187 C6H4NO3+ 1 138.0186 1.03
138.0549 C7H8NO2+ 1 138.055 -0.36
138.0911 C8H12NO+ 1 138.0913 -1.42
139.0501 C6H7N2O2+ 1 139.0502 -0.54
139.0627 C7H9NO2+ 1 139.0628 -0.45
140.0342 C6H6NO3+ 1 140.0342 0.18
140.0705 C7H10NO2+ 1 140.0706 -0.75
147.0552 C8H7N2O+ 1 147.0553 -0.44
147.0678 C9H9NO+ 1 147.0679 -0.14
148.0392 C8H6NO2+ 1 148.0393 -0.48
148.0758 C9H10NO+ 1 148.0757 0.7
149.0345 C7H5N2O2+ 1 149.0346 -0.33
149.0471 C8H7NO2+ 1 149.0471 -0.46
149.0709 C8H9N2O+ 1 149.0709 -0.39
149.0831 C9H11NO+ 1 149.0835 -2.46
150.0549 C8H8NO2+ 1 150.055 -0.33
150.0784 C8H10N2O+ 1 150.0788 -2.2
151.0504 C7H7N2O2+ 1 151.0502 1.33
151.0627 C8H9NO2+ 1 151.0628 -0.51
151.0865 C8H11N2O+ 1 151.0866 -0.85
152.0344 C7H6NO3+ 1 152.0342 1.17
152.058 C7H8N2O2+ 1 152.058 0.03
152.0704 C8H10NO2+ 1 152.0706 -1.29
152.094 C8H12N2O+ 1 152.0944 -2.43
153.0293 C6H5N2O3+ 1 153.0295 -1.19
153.0658 C7H9N2O2+ 1 153.0659 -0.24
153.079 C8H11NO2+ 1 153.0784 3.82
154.0134 C6H4NO4+ 1 154.0135 -0.82
160.076 C10H10NO+ 1 160.0757 2.11
161.0345 C8H5N2O2+ 1 161.0346 -0.37
161.0707 C9H9N2O+ 1 161.0709 -1.46
162.0421 C8H6N2O2+ 2 162.0424 -1.95
162.0547 C9H8NO2+ 1 162.055 -1.49
162.0913 C10H12NO+ 1 162.0913 -0.51
163.0134 C7H3N2O3+ 1 163.0138 -2.33
163.0501 C8H7N2O2+ 1 163.0502 -0.51
163.0622 C9H9NO2+ 2 163.0628 -3.34
163.0865 C9H11N2O+ 1 163.0866 -0.28
163.0989 C10H13NO+ 1 163.0992 -1.33
164.034 C8H6NO3+ 1 164.0342 -1.2
164.0705 C9H10NO2+ 1 164.0706 -0.79
164.1069 C10H14NO+ 1 164.107 -0.84
165.0294 C7H5N2O3+ 1 165.0295 -0.14
165.0659 C8H9N2O2+ 1 165.0659 0.09
165.0779 C9H11NO2+ 2 165.0784 -3.44
165.1022 C9H13N2O+ 1 165.1022 -0.33
166.0498 C8H8NO3+ 1 166.0499 -0.14
166.0861 C9H12NO2+ 1 166.0863 -0.65
167.0452 C7H7N2O3+ 1 167.0451 0.27
167.0576 C8H9NO3+ 1 167.0577 -0.76
167.0817 C8H11N2O2+ 1 167.0815 1.13
168.0295 C7H6NO4+ 2 168.0291 2.22
169.0242 C6H5N2O4+ 1 169.0244 -0.91
175.0499 C9H7N2O2+ 2 175.0502 -1.86
175.0628 C10H9NO2+ 1 175.0628 0.22
176.0706 C10H10NO2+ 1 176.0706 -0.2
176.1068 C11H14NO+ 2 176.107 -0.85
177.0294 C8H5N2O3+ 1 177.0295 -0.38
177.0658 C9H9N2O2+ 2 177.0659 -0.42
177.0783 C10H11NO2+ 2 177.0784 -0.53
177.102 C10H13N2O+ 2 177.1022 -1.33
178.0372 C8H6N2O3+ 1 178.0373 -0.79
178.0738 C9H10N2O2+ 1 178.0737 0.71
178.0862 C10H12NO2+ 2 178.0863 -0.42
179.0452 C8H7N2O3+ 1 179.0451 0.51
179.0814 C9H11N2O2+ 2 179.0815 -0.39
179.094 C10H13NO2+ 2 179.0941 -0.32
179.1179 C10H15N2O+ 1 179.1179 0.08
180.0529 C8H8N2O3+ 1 180.0529 -0.24
180.0656 C9H10NO3+ 2 180.0655 0.68
180.0892 C9H12N2O2+ 2 180.0893 -0.54
180.1019 C10H14NO2+ 2 180.1019 -0.21
181.0243 C7H5N2O4+ 1 181.0244 -0.51
181.0605 C8H9N2O3+ 1 181.0608 -1.23
181.0733 C9H11NO3+ 2 181.0733 -0.06
181.0971 C9H13N2O2+ 2 181.0972 -0.35
182.0321 C7H6N2O4+ 1 182.0322 -0.32
182.0447 C8H8NO4+ 1 182.0448 -0.59
182.0813 C9H12NO3+ 2 182.0812 0.46
183.0402 C7H7N2O4+ 1 183.04 1.03
189.0655 C10H9N2O2+ 2 189.0659 -1.97
190.0861 C11H12NO2+ 2 190.0863 -0.67
191.0815 C10H11N2O2+ 2 191.0815 -0.23
191.0934 C11H13NO2+ 2 191.0941 -3.6
192.0653 C10H10NO3+ 1 192.0655 -1.29
192.1019 C11H14NO2+ 2 192.1019 -0.22
193.0607 C9H9N2O3+ 1 193.0608 -0.3
193.0972 C10H13N2O2+ 2 193.0972 0.21
193.1094 C11H15NO2+ 2 193.1097 -1.46
194.0812 C10H12NO3+ 2 194.0812 0.03
195.0401 C8H7N2O4+ 1 195.04 0.11
195.0504 C9H9NO4+ 1 195.0526 -11.48
195.0767 C9H11N2O3+ 1 195.0764 1.24
195.089 C10H13NO3+ 2 195.089 0.05
196.0479 C8H8N2O4+ 1 196.0479 0.06
197.0556 C8H9N2O4+ 1 197.0557 -0.31
204.1023 C12H14NO2+ 1 204.1019 1.94
205.0604 C10H9N2O3+ 1 205.0608 -1.56
205.1099 C12H15NO2+ 2 205.1097 0.77
206.0688 C10H10N2O3+ 1 206.0686 1.22
206.0796 C11H12NO3+ 1 206.0812 -7.39
206.1176 C12H16NO2+ 2 206.1176 0.05
207.04 C9H7N2O4+ 1 207.04 -0.05
207.0765 C10H11N2O3+ 1 207.0764 0.2
207.0891 C11H13NO3+ 2 207.089 0.71
207.1131 C11H15N2O2+ 2 207.1128 1.42
207.1252 C12H17NO2+ 2 207.1254 -0.66
208.0844 C10H12N2O3+ 1 208.0842 0.67
208.0968 C11H14NO3+ 2 208.0968 0.07
208.1206 C11H16N2O2+ 2 208.1206 -0.03
208.133 C12H18NO2+ 2 208.1332 -0.78
209.0557 C9H9N2O4+ 1 209.0557 -0.14
209.0921 C10H13N2O3+ 1 209.0921 0.11
209.1044 C11H15NO3+ 2 209.1046 -1.29
209.1284 C11H17N2O2+ 2 209.1285 -0.44
210.0634 C9H10N2O4+ 1 210.0635 -0.33
210.0761 C10H12NO4+ 2 210.0761 0.02
210.1001 C10H14N2O3+ 1 210.0999 1.08
210.112 C11H16NO3+ 2 210.1125 -2.13
211.0346 C8H7N2O5+ 1 211.0349 -1.64
211.0714 C9H11N2O4+ 1 211.0713 0.35
211.0832 C10H13NO4+ 1 211.0839 -3.21
218.1175 C13H16NO2+ 2 218.1176 -0.06
220.1331 C13H18NO2+ 2 220.1332 -0.56
221.0554 C10H9N2O4+ 1 221.0557 -1.2
221.0921 C11H13N2O3+ 1 221.0921 0.14
221.1036 C12H15NO3+ 1 221.1046 -4.77
222.1123 C12H16NO3+ 1 222.1125 -0.67
223.0714 C10H11N2O4+ 1 223.0713 0.43
223.1202 C12H17NO3+ 1 223.1203 -0.57
224.0791 C10H12N2O4+ 1 224.0792 -0.15
224.1153 C11H16N2O3+ 1 224.1155 -0.94
225.0509 C9H9N2O5+ 1 225.0506 1.47
225.0868 C10H13N2O4+ 1 225.087 -0.6
226.0948 C10H14N2O4+ 1 226.0948 -0.17
234.0997 C12H14N2O3+ 1 234.0999 -0.91
235.108 C12H15N2O3+ 1 235.1077 1.26
236.128 C13H18NO3+ 1 236.1281 -0.35
237.0868 C11H13N2O4+ 1 237.087 -0.79
237.1232 C12H17N2O3+ 1 237.1234 -0.63
238.1074 C12H16NO4+ 1 238.1074 -0.07
238.13 C12H18N2O3+ 1 238.1312 -4.96
239.0661 C10H11N2O5+ 1 239.0662 -0.57
239.1024 C11H15N2O4+ 1 239.1026 -1.12
239.1152 C12H17NO4+ 1 239.1152 -0.17
240.0738 C10H12N2O5+ 1 240.0741 -1.12
241.0816 C10H13N2O5+ 1 241.0819 -1.09
250.144 C14H20NO3+ 1 250.1438 0.95
251.1017 C12H15N2O4+ 1 251.1026 -3.66
251.1526 C14H21NO3+ 1 251.1516 4.13
252.1103 C12H16N2O4+ 1 252.1105 -0.78
252.123 C13H18NO4+ 1 252.123 -0.13
253.0818 C11H13N2O5+ 1 253.0819 -0.36
253.1182 C12H17N2O4+ 1 253.1183 -0.46
254.125 C12H18N2O4+ 1 254.1261 -4.52
263.1384 C14H19N2O3+ 1 263.139 -2.19
267.0976 C12H15N2O5+ 1 267.0975 0.04
268.1053 C12H16N2O5+ 1 268.1054 -0.45
269.113 C12H17N2O5+ 1 269.1132 -0.6
280.1412 C14H20N2O4+ 1 280.1418 -1.99
295.1289 C14H19N2O5+ 1 295.1288 0.08
297.1445 C14H21N2O5+ 1 297.1445 -0.09
PK$NUM_PEAK: 257
PK$PEAK: m/z int. rel.int.
52.0182 4239.4 5
53.0386 3268.6 3
54.0338 5897.9 7
55.0178 5281 6
56.0495 12423 14
57.0574 4812.2 5
58.0651 3052.4 3
65.0387 2373.2 2
67.0415 5347.1 6
67.054 2983.4 3
68.013 6849.6 8
68.0494 13060 15
69.0335 3483.9 4
70.0287 3739.9 4
70.065 3946.7 4
72.0444 12709.4 15
73.0648 6372.3 7
74.0963 2411.6 2
78.0336 6036.9 7
80.0495 25819.1 30
81.0334 2854.8 3
82.0287 10464.5 12
82.0652 3933.4 4
84.0444 4676.5 5
85.0521 3142.5 3
86.0601 15478.4 18
90.034 2409 2
91.0543 3973.8 4
92.0495 4492.3 5
93.0446 5636.5 6
93.0572 6489.7 7
94.0287 49795 59
94.0651 11341.3 13
95.0365 3021.3 3
95.0603 6118.3 7
96.0443 11012.5 13
96.0806 2464.7 2
98.06 3627.9 4
104.0493 6620.1 7
105.0447 28349.8 34
105.0573 4798.3 5
106.0286 6849.3 8
106.065 15407.9 18
107.0127 2882.9 3
107.024 2971 3
107.0604 7322.7 8
108.0443 7350.6 8
108.0682 3815.3 4
108.0806 2643.6 3
109.0281 3719.4 4
109.0523 5973 7
109.0762 3277.7 3
110.0236 9447.9 11
110.06 12095 14
111.068 5741.6 6
112.0756 5387.3 6
118.0651 7704.3 9
119.0604 8603.4 10
119.0731 3801.9 4
120.0444 15066.2 18
120.0807 3399 4
121.0397 6813.6 8
121.0522 9788.6 11
121.0647 3862.2 4
121.076 8707.8 10
122.0236 10689.2 12
122.0599 36193.2 43
123.0317 5727.9 6
123.044 3840.9 4
123.0551 16045.9 19
123.0678 7387.3 8
124.0394 13397.9 16
124.0521 4560.1 5
124.0629 3846.3 4
124.0757 7346.1 8
125.0345 6577.4 7
126.0549 4282.3 5
132.0445 5418.8 6
133.0397 5206.4 6
133.0523 19174.9 23
133.0759 9249.4 11
134.0236 81184.4 97
134.0474 5930.8 7
134.06 36052.5 43
135.0315 9685.7 11
135.0439 7057.4 8
135.0552 19883.4 23
135.0679 9115.4 10
135.0918 5055.5 6
136.0393 22362.6 26
136.063 20053.3 24
136.0756 23786.6 28
137.0472 11982.7 14
137.0709 63630.4 76
137.0835 4779.4 5
138.0187 4734.2 5
138.0549 19447.4 23
138.0911 3104.4 3
139.0501 10570.9 12
139.0627 5463.8 6
140.0342 4403 5
140.0705 5795.8 6
147.0552 4499 5
147.0678 4547 5
148.0392 101175.3 121
148.0758 19474.6 23
149.0345 16766.2 20
149.0471 56031 67
149.0709 58482.7 70
149.0831 4073.2 4
150.0549 201881.9 242
150.0784 12978.1 15
151.0504 20591.1 24
151.0627 74402.8 89
151.0865 30071.2 36
152.0344 5424.5 6
152.058 7116.5 8
152.0704 20888.5 25
152.094 2940.4 3
153.0293 11459 13
153.0658 7947.8 9
153.079 2667 3
154.0134 27134 32
160.076 2544.6 3
161.0345 8703.9 10
161.0707 9814.4 11
162.0421 7970.4 9
162.0547 30490.8 36
162.0913 26545.3 31
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//
