ACCESSION: MSBNK-LCSB-LU047405
RECORD_TITLE: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; LC-ESI-QFT; MS2; CE: 75; 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 8990
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8794178
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: splash10-0f89-2900000000-ab29db049b8c15713583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.52
52.0308 C4H4+ 1 52.0308 0.44
53.0022 C3HO+ 1 53.0022 -0.27
53.0386 C4H5+ 1 53.0386 0.94
54.0338 C3H4N+ 1 54.0338 0.28
55.0179 C3H3O+ 1 55.0178 0.6
56.0495 C3H6N+ 1 56.0495 0.1
57.0573 C3H7N+ 1 57.0573 -0.28
58.0651 C3H8N+ 1 58.0651 -1.3
64.0182 C4H2N+ 1 64.0182 -0.27
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 -0.02
66.0338 C4H4N+ 1 66.0338 -0.96
66.0464 C5H6+ 1 66.0464 0.15
67.0178 C4H3O+ 1 67.0178 -0.58
67.0416 C4H5N+ 1 67.0417 -0.32
67.0542 C5H7+ 1 67.0542 -0.02
68.013 C3H2NO+ 1 68.0131 -0.8
68.0256 C4H4O+ 1 68.0257 -0.51
68.0494 C4H6N+ 1 68.0495 -0.48
68.9971 C3HO2+ 1 68.9971 -0.42
69.0334 C4H5O+ 1 69.0335 -0.87
69.0573 C4H7N+ 1 69.0573 -0.29
70.0287 C3H4NO+ 1 70.0287 0.13
70.0651 C4H8N+ 1 70.0651 -0.2
71.0128 C3H3O2+ 1 71.0128 0.29
72.0444 C3H6NO+ 1 72.0444 0.61
72.0806 C4H10N+ 1 72.0808 -2.68
77.0385 C6H5+ 1 77.0386 -0.43
78.0338 C5H4N+ 1 78.0338 -0.23
78.0463 C6H6+ 1 78.0464 -1.05
79.0178 C5H3O+ 1 79.0178 -0.29
79.0416 C5H5N+ 1 79.0417 -0.36
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.31
81.0335 C5H5O+ 1 81.0335 0.22
81.0447 C4H5N2+ 1 81.0447 -0.85
81.0573 C5H7N+ 1 81.0573 0.34
81.0698 C6H9+ 1 81.0699 -0.73
82.0288 C4H4NO+ 1 82.0287 0.67
82.0412 C5H6O+ 1 82.0413 -0.94
82.0651 C5H8N+ 1 82.0651 -0.45
83.0127 C4H3O2+ 1 83.0128 -0.23
83.0365 C4H5NO+ 1 83.0366 -0.48
83.0491 C5H7O+ 1 83.0491 -0.89
84.0445 C4H6NO+ 1 84.0444 1.11
85.0521 C4H7NO+ 1 85.0522 -0.85
86.06 C4H8NO+ 1 86.06 -0.01
87.068 C4H9NO+ 1 87.0679 1.06
88.0757 C4H10NO+ 1 88.0757 0.2
90.0338 C6H4N+ 1 90.0338 -0.48
91.0418 C6H5N+ 1 91.0417 1.14
91.0543 C7H7+ 1 91.0542 0.6
92.0495 C6H6N+ 1 92.0495 0.07
93.0336 C6H5O+ 1 93.0335 0.64
93.0448 C5H5N2+ 1 93.0447 0.28
93.0574 C6H7N+ 1 93.0573 0.58
93.0699 C7H9+ 1 93.0699 0.06
94.0288 C5H4NO+ 1 94.0287 0.44
94.0413 C6H6O+ 1 94.0413 0.17
94.0651 C6H8N+ 1 94.0651 0.19
95.0128 C5H3O2+ 1 95.0128 0.52
95.0367 C5H5NO+ 1 95.0366 0.94
95.0492 C6H7O+ 1 95.0491 0.34
95.0603 C5H7N2+ 1 95.0604 -0.89
95.073 C6H9N+ 1 95.073 0.04
96.0444 C5H6NO+ 1 96.0444 0.08
96.0807 C6H10N+ 1 96.0808 -0.8
97.0284 C5H5O2+ 1 97.0284 -0.08
97.0522 C5H7NO+ 1 97.0522 -0.37
98.0237 C4H4NO2+ 1 98.0237 0.06
98.0599 C5H8NO+ 1 98.06 -0.96
103.0542 C8H7+ 1 103.0542 -0.45
104.0495 C7H6N+ 1 104.0495 0.06
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 0.05
105.0574 C7H7N+ 1 105.0573 0.6
105.0698 C8H9+ 1 105.0699 -1.17
106.0288 C6H4NO+ 1 106.0287 0.14
106.0652 C7H8N+ 1 106.0651 0.34
107.0128 C6H3O2+ 1 107.0128 0.01
107.0366 C6H5NO+ 1 107.0366 -0.04
107.0492 C7H7O+ 1 107.0491 0.29
107.0603 C6H7N2+ 1 107.0604 -0.59
107.0728 C7H9N+ 1 107.073 -1.12
108.0207 C6H4O2+ 1 108.0206 0.82
108.0444 C6H6NO+ 1 108.0444 0.14
108.0681 C6H8N2+ 1 108.0682 -0.48
108.0808 C7H10N+ 1 108.0808 0.13
109.0285 C6H5O2+ 1 109.0284 0.57
109.0522 C6H7NO+ 1 109.0522 -0.18
109.0648 C7H9O+ 1 109.0648 0.49
109.076 C6H9N2+ 1 109.076 -0.23
110.0236 C5H4NO2+ 1 110.0237 -0.34
110.0362 C6H6O2+ 1 110.0362 -0.51
110.0475 C5H6N2O+ 1 110.0475 0.09
110.0601 C6H8NO+ 1 110.06 0.13
111.0314 C5H5NO2+ 1 111.0315 -0.44
111.0441 C6H7O2+ 1 111.0441 0.49
111.0554 C5H7N2O+ 1 111.0553 0.61
111.068 C6H9NO+ 1 111.0679 1.06
112.0393 C5H6NO2+ 1 112.0393 0.28
112.0759 C6H10NO+ 1 112.0757 1.56
114.0548 C5H8NO2+ 1 114.055 -1.53
117.0446 C7H5N2+ 1 117.0447 -1.4
117.0572 C8H7N+ 1 117.0573 -1.22
117.0699 C9H9+ 1 117.0699 0.38
118.0651 C8H8N+ 1 118.0651 0.18
119.0367 C7H5NO+ 1 119.0366 0.86
119.0491 C8H7O+ 1 119.0491 -0.25
119.0605 C7H7N2+ 1 119.0604 0.94
119.0729 C8H9N+ 1 119.073 -0.05
120.0444 C7H6NO+ 1 120.0444 0.25
120.0808 C8H10N+ 1 120.0808 0.05
121.0283 C7H5O2+ 1 121.0284 -0.55
121.0395 C6H5N2O+ 1 121.0396 -0.96
121.0522 C7H7NO+ 1 121.0522 0.03
121.0649 C8H9O+ 1 121.0648 1.01
121.076 C7H9N2+ 1 121.076 -0.52
122.0238 C6H4NO2+ 1 122.0237 1.32
122.06 C7H8NO+ 1 122.06 -0.06
123.0314 C6H5NO2+ 1 123.0315 -0.45
123.044 C7H7O2+ 1 123.0441 -0.29
123.0553 C6H7N2O+ 1 123.0553 -0.13
123.0679 C7H9NO+ 1 123.0679 0.1
123.0916 C7H11N2+ 1 123.0917 -0.38
124.0393 C6H6NO2+ 1 124.0393 0.07
124.0633 C6H8N2O+ 1 124.0631 1.32
124.0758 C7H10NO+ 1 124.0757 0.68
125.0345 C5H5N2O2+ 1 125.0346 -0.12
125.0471 C6H7NO2+ 1 125.0471 -0.38
126.055 C6H8NO2+ 1 126.055 0.43
130.0653 C9H8N+ 1 130.0651 1.19
131.0493 C9H7O+ 1 131.0491 1.01
131.0605 C8H7N2+ 1 131.0604 1.22
132.0444 C8H6NO+ 1 132.0444 0.35
132.0807 C9H10N+ 1 132.0808 -0.64
133.0285 C8H5O2+ 1 133.0284 0.87
133.0396 C7H5N2O+ 1 133.0396 0.05
133.0522 C8H7NO+ 1 133.0522 -0.09
133.0761 C8H9N2+ 1 133.076 0.56
134.0237 C7H4NO2+ 1 134.0237 0.34
134.0477 C7H6N2O+ 1 134.0475 1.55
134.0601 C8H8NO+ 1 134.06 0.28
135.0315 C7H5NO2+ 1 135.0315 0.36
135.044 C8H7O2+ 1 135.0441 -0.23
135.0554 C7H7N2O+ 1 135.0553 0.66
135.0678 C8H9NO+ 1 135.0679 -0.16
135.0916 C8H11N2+ 1 135.0917 -0.54
136.0394 C7H6NO2+ 1 136.0393 0.38
136.0757 C8H10NO+ 1 136.0757 0.43
137.0346 C6H5N2O2+ 1 137.0346 0.42
137.0472 C7H7NO2+ 1 137.0471 0.73
137.071 C7H9N2O+ 1 137.0709 0.13
137.0836 C8H11NO+ 1 137.0835 0.67
138.0186 C6H4NO3+ 1 138.0186 0.36
138.055 C7H8NO2+ 1 138.055 0.08
138.0913 C8H12NO+ 1 138.0913 -0.42
139.0387 C7H7O3+ 1 139.039 -1.72
139.0501 C6H7N2O2+ 1 139.0502 -0.76
139.0625 C7H9NO2+ 1 139.0628 -1.88
140.0344 C6H6NO3+ 1 140.0342 0.94
140.0706 C7H10NO2+ 1 140.0706 -0.32
144.0556 C10H8O+ 1 144.057 -9.33
146.06 C9H8NO+ 1 146.06 0.04
147.0443 C9H7O2+ 1 147.0441 1.45
147.0552 C8H7N2O+ 1 147.0553 -0.33
147.068 C9H9NO+ 1 147.0679 0.69
148.0394 C8H6NO2+ 1 148.0393 0.35
148.0757 C9H10NO+ 1 148.0757 -0.23
149.0346 C7H5N2O2+ 1 149.0346 0.28
149.0472 C8H7NO2+ 1 149.0471 0.77
149.071 C8H9N2O+ 1 149.0709 0.12
149.0836 C9H11NO+ 1 149.0835 0.31
150.0186 C7H4NO3+ 1 150.0186 0.44
150.055 C8H8NO2+ 1 150.055 0.18
151.0266 C7H5NO3+ 1 151.0264 1.67
151.0503 C7H7N2O2+ 1 151.0502 0.72
151.0627 C8H9NO2+ 1 151.0628 -0.51
151.0866 C8H11N2O+ 1 151.0866 -0.15
152.0342 C7H6NO3+ 1 152.0342 -0.03
152.0579 C7H8N2O2+ 1 152.058 -1.07
152.0705 C8H10NO2+ 1 152.0706 -0.89
153.0297 C6H5N2O3+ 1 153.0295 1.71
153.0659 C7H9N2O2+ 1 153.0659 0.15
153.1022 C8H13N2O+ 1 153.1022 -0.4
154.0135 C6H4NO4+ 1 154.0135 0.17
158.0601 C10H8NO+ 1 158.06 0.55
160.0392 C9H6NO2+ 1 160.0393 -0.69
160.0759 C10H10NO+ 1 160.0757 1.07
161.0346 C8H5N2O2+ 1 161.0346 0.58
161.0472 C9H7NO2+ 1 161.0471 0.47
161.0711 C9H9N2O+ 1 161.0709 0.91
161.0836 C10H11NO+ 1 161.0835 0.42
162.0431 C8H6N2O2+ 1 162.0424 4.46
162.055 C9H8NO2+ 1 162.055 0.01
162.0915 C10H12NO+ 1 162.0913 0.71
163.0264 C8H5NO3+ 1 163.0264 0.09
163.0505 C8H7N2O2+ 1 163.0502 1.55
163.0627 C9H9NO2+ 1 163.0628 -0.62
163.0866 C9H11N2O+ 1 163.0866 -0.1
163.0994 C10H13NO+ 1 163.0992 1.29
164.0342 C8H6NO3+ 1 164.0342 -0.08
164.0706 C9H10NO2+ 1 164.0706 -0.04
165.0296 C7H5N2O3+ 1 165.0295 1.06
165.042 C8H7NO3+ 1 165.042 -0.06
165.0661 C8H9N2O2+ 1 165.0659 1.29
165.0781 C9H11NO2+ 2 165.0784 -2.06
166.0499 C8H8NO3+ 1 166.0499 0.32
166.0863 C9H12NO2+ 1 166.0863 0.55
167.045 C7H7N2O3+ 1 167.0451 -0.83
167.0577 C8H9NO3+ 1 167.0577 0.16
167.0819 C8H11N2O2+ 1 167.0815 2.31
167.0935 C9H13NO2+ 2 167.0941 -3.27
168.0294 C7H6NO4+ 2 168.0291 1.41
169.0243 C6H5N2O4+ 1 169.0244 -0.46
170.0323 C6H6N2O4+ 1 170.0322 0.27
174.0547 C10H8NO2+ 2 174.055 -1.37
175.063 C10H9NO2+ 1 175.0628 1.27
176.0707 C10H10NO2+ 1 176.0706 0.41
176.1072 C11H14NO+ 1 176.107 0.97
177.0658 C9H9N2O2+ 2 177.0659 -0.17
177.0788 C10H11NO2+ 1 177.0784 2.15
177.1019 C10H13N2O+ 2 177.1022 -2.11
178.0498 C9H8NO3+ 1 178.0499 -0.54
178.0737 C9H10N2O2+ 1 178.0737 0.37
178.0863 C10H12NO2+ 1 178.0863 0.18
179.0454 C8H7N2O3+ 1 179.0451 1.54
179.0576 C9H9NO3+ 1 179.0577 -0.44
179.0815 C9H11N2O2+ 1 179.0815 0.21
179.0941 C10H13NO2+ 1 179.0941 0.36
180.0529 C8H8N2O3+ 1 180.0529 -0.49
180.0656 C9H10NO3+ 2 180.0655 0.17
180.089 C9H12N2O2+ 2 180.0893 -1.81
180.102 C10H14NO2+ 1 180.1019 0.29
181.0244 C7H5N2O4+ 1 181.0244 0.17
181.0972 C9H13N2O2+ 1 181.0972 0.24
182.0322 C7H6N2O4+ 1 182.0322 -0.24
182.0812 C9H12NO3+ 2 182.0812 0.12
183.0401 C7H7N2O4+ 1 183.04 0.37
189.066 C10H9N2O2+ 2 189.0659 0.53
190.086 C11H12NO2+ 2 190.0863 -1.15
191.0823 C10H11N2O2+ 1 191.0815 4.08
191.0939 C11H13NO2+ 2 191.0941 -0.72
192.0656 C10H10NO3+ 2 192.0655 0.62
192.1019 C11H14NO2+ 2 192.1019 -0.14
193.0608 C9H9N2O3+ 1 193.0608 -0.06
193.0737 C10H11NO3+ 2 193.0733 1.9
193.0971 C10H13N2O2+ 2 193.0972 -0.18
194.0813 C10H12NO3+ 2 194.0812 0.66
195.0402 C8H7N2O4+ 1 195.04 1.05
195.0528 C9H9NO4+ 2 195.0526 0.72
195.0767 C9H11N2O3+ 1 195.0764 1.63
195.0891 C10H13NO3+ 2 195.089 0.44
196.0478 C8H8N2O4+ 1 196.0479 -0.25
197.0557 C8H9N2O4+ 1 197.0557 -0.15
205.0613 C10H9N2O3+ 1 205.0608 2.46
206.0814 C11H12NO3+ 2 206.0812 1.05
207.0762 C10H11N2O3+ 1 207.0764 -1.05
207.0889 C11H13NO3+ 2 207.089 -0.25
207.1256 C12H17NO2+ 2 207.1254 0.96
208.0605 C10H10NO4+ 2 208.0604 0.11
208.097 C11H14NO3+ 2 208.0968 0.88
208.1328 C12H18NO2+ 2 208.1332 -1.8
209.0558 C9H9N2O4+ 1 209.0557 0.52
209.0921 C10H13N2O3+ 1 209.0921 0.18
210.0637 C9H10N2O4+ 1 210.0635 0.98
210.0757 C10H12NO4+ 2 210.0761 -1.94
211.035 C8H7N2O5+ 1 211.0349 0.24
211.0713 C9H11N2O4+ 1 211.0713 -0.09
211.0825 C10H13NO4+ 1 211.0839 -6.53
221.0555 C10H9N2O4+ 1 221.0557 -0.65
222.1122 C12H16NO3+ 1 222.1125 -1.29
223.0713 C10H11N2O4+ 1 223.0713 -0.11
224.0791 C10H12N2O4+ 1 224.0792 -0.43
225.0507 C9H9N2O5+ 1 225.0506 0.52
236.1284 C13H18NO3+ 1 236.1281 1.07
237.0872 C11H13N2O4+ 1 237.087 0.95
239.0662 C10H11N2O5+ 1 239.0662 -0.38
239.1031 C11H15N2O4+ 1 239.1026 1.82
239.1149 C12H17NO4+ 1 239.1152 -1.26
253.0822 C11H13N2O5+ 1 253.0819 1.39
267.0987 C12H15N2O5+ 1 267.0975 4.16
PK$NUM_PEAK: 283
PK$PEAK: m/z int. rel.int.
52.0183 11772.8 27
52.0308 3058.2 7
53.0022 13275 31
53.0386 27357.9 63
54.0338 31204 72
55.0179 143618.1 335
56.0495 29383.7 68
57.0573 9149 21
58.0651 4245.9 9
64.0182 2282.4 5
65.026 3276 7
65.0386 33776.5 78
66.0338 9495.5 22
66.0464 11724.8 27
67.0178 6836.5 15
67.0416 47159.4 110
67.0542 37296.7 87
68.013 39522.7 92
68.0256 12192.5 28
68.0494 65053.1 152
68.9971 12801.9 29
69.0334 15335.1 35
69.0573 4364.7 10
70.0287 23375.3 54
70.0651 29964.7 70
71.0128 4420.2 10
72.0444 13732.1 32
72.0806 2578.6 6
77.0385 4942.2 11
78.0338 35105.4 82
78.0463 6763.3 15
79.0178 10797.7 25
79.0416 15872.3 37
79.0542 67639.6 158
80.0495 159112.4 371
81.0335 34937.4 81
81.0447 5700.5 13
81.0573 26019.6 60
81.0698 4333.4 10
82.0288 24940.6 58
82.0412 9931 23
82.0651 33815.1 79
83.0127 8008.1 18
83.0365 10989.2 25
83.0491 3598.4 8
84.0445 12589.1 29
85.0521 6353.1 14
86.06 23715.8 55
87.068 4720.2 11
88.0757 4631.3 10
90.0338 6016.7 14
91.0418 17563.5 41
91.0543 55195.1 128
92.0495 116560.4 272
93.0336 11666.6 27
93.0448 10122.5 23
93.0574 51880.3 121
93.0699 15276.2 35
94.0288 123050 287
94.0413 14615.1 34
94.0651 161682.7 377
95.0128 3460.3 8
95.0367 20002.6 46
95.0492 65165.9 152
95.0603 16785.6 39
95.073 14021.1 32
96.0444 83684.4 195
96.0807 5375.2 12
97.0284 7948.7 18
97.0522 4055.1 9
98.0237 2934 6
98.0599 7302.9 17
103.0542 18876.5 44
104.0495 76870.3 179
105.0336 14160.5 33
105.0447 26601.8 62
105.0574 21551.9 50
105.0698 5258.9 12
106.0288 34111.1 79
106.0652 150985.8 352
107.0128 16423.1 38
107.0366 22479.1 52
107.0492 25056.1 58
107.0603 26018.8 60
107.0728 15785 36
108.0207 14326.8 33
108.0444 90700.1 211
108.0681 6667.7 15
108.0808 34400.8 80
109.0285 31145.8 72
109.0522 43021.4 100
109.0648 9454.6 22
109.076 12688.8 29
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//
