ACCESSION: MSBNK-LCSB-LU047404
RECORD_TITLE: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; LC-ESI-QFT; MS2; CE: 60; 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 9000
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8999
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7242441.96875
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: splash10-0f6y-1910000000-bf6ba99f443a5150a373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -1.12
53.0023 C3HO+ 1 53.0022 2.39
53.0387 C4H5+ 1 53.0386 2.09
54.0338 C3H4N+ 1 54.0338 0.14
55.0179 C3H3O+ 1 55.0178 0.8
55.0417 C3H5N+ 1 55.0417 0.36
56.0495 C3H6N+ 1 56.0495 0.98
57.0573 C3H7N+ 1 57.0573 0.39
58.0652 C3H8N+ 1 58.0651 1.4
65.0385 C5H5+ 1 65.0386 -0.49
66.0337 C4H4N+ 1 66.0338 -1.43
66.0464 C5H6+ 1 66.0464 -0.2
67.0417 C4H5N+ 1 67.0417 0.25
67.0542 C5H7+ 1 67.0542 0.32
68.013 C3H2NO+ 1 68.0131 -0.8
68.0258 C4H4O+ 1 68.0257 1.85
68.0494 C4H6N+ 1 68.0495 -0.48
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 -0.21
69.0572 C4H7N+ 1 69.0573 -0.84
70.0288 C3H4NO+ 1 70.0287 1.11
70.0651 C4H8N+ 1 70.0651 0.23
72.0443 C3H6NO+ 1 72.0444 -0.66
73.0649 C4H9O+ 1 73.0648 1.5
74.0962 C4H12N+ 1 74.0964 -2.57
78.0339 C5H4N+ 1 78.0338 0.55
79.0179 C5H3O+ 1 79.0178 0.67
79.0417 C5H5N+ 1 79.0417 0.12
79.0543 C6H7+ 1 79.0542 0.57
80.0495 C5H6N+ 1 80.0495 0.27
81.0336 C5H5O+ 1 81.0335 1.35
81.0449 C4H5N2+ 1 81.0447 1.88
81.0574 C5H7N+ 1 81.0573 0.81
82.0288 C4H4NO+ 1 82.0287 0.58
82.0413 C5H6O+ 1 82.0413 -0.76
82.0651 C5H8N+ 1 82.0651 0.1
83.0365 C4H5NO+ 1 83.0366 -0.21
84.0444 C4H6NO+ 1 84.0444 0.02
85.0523 C4H7NO+ 1 85.0522 1.22
86.0601 C4H8NO+ 1 86.06 0.96
87.0678 C4H9NO+ 1 87.0679 -0.6
88.0758 C4H10NO+ 1 88.0757 1.59
90.0341 C6H4N+ 1 90.0338 2.74
91.0418 C6H5N+ 1 91.0417 1.3
91.0541 C7H7+ 1 91.0542 -1.24
92.0495 C6H6N+ 1 92.0495 0.65
93.0337 C6H5O+ 1 93.0335 2.28
93.045 C5H5N2+ 1 93.0447 2.82
93.0574 C6H7N+ 1 93.0573 1.48
93.07 C7H9+ 1 93.0699 1.21
94.0289 C5H4NO+ 1 94.0287 1.17
94.0652 C6H8N+ 1 94.0651 0.76
95.0367 C5H5NO+ 1 95.0366 1.1
95.0493 C6H7O+ 1 95.0491 1.31
95.0605 C5H7N2+ 1 95.0604 1.44
95.073 C6H9N+ 1 95.073 0.69
96.0444 C5H6NO+ 1 96.0444 0.48
96.0809 C6H10N+ 1 96.0808 1.18
97.0523 C5H7NO+ 1 97.0522 0.8
98.0238 C4H4NO2+ 1 98.0237 1.15
98.0602 C5H8NO+ 1 98.06 1.92
103.0542 C8H7+ 1 103.0542 -0.23
104.0495 C7H6N+ 1 104.0495 0.42
105.0336 C7H5O+ 1 105.0335 1.45
105.0448 C6H5N2+ 1 105.0447 0.99
105.0574 C7H7N+ 1 105.0573 0.67
105.07 C8H9+ 1 105.0699 0.94
106.0288 C6H4NO+ 1 106.0287 1
106.0652 C7H8N+ 1 106.0651 0.63
107.0128 C6H3O2+ 1 107.0128 0.22
107.0243 C5H3N2O+ 1 107.024 2.69
107.0367 C6H5NO+ 1 107.0366 1.38
107.0492 C7H7O+ 1 107.0491 1
107.0605 C6H7N2+ 1 107.0604 0.9
107.0729 C7H9N+ 1 107.073 -0.34
108.0206 C6H4O2+ 1 108.0206 0.12
108.0445 C6H6NO+ 1 108.0444 0.84
108.0682 C6H8N2+ 1 108.0682 0.37
108.0809 C7H10N+ 1 108.0808 1.04
109.0286 C6H5O2+ 1 109.0284 1.34
109.0523 C6H7NO+ 1 109.0522 1.22
109.0762 C6H9N2+ 1 109.076 1.24
110.0238 C5H4NO2+ 1 110.0237 1.74
110.0363 C6H6O2+ 1 110.0362 0.95
110.0476 C5H6N2O+ 1 110.0475 0.99
110.06 C6H8NO+ 1 110.06 -0.42
111.0316 C5H5NO2+ 1 111.0315 0.93
111.0442 C6H7O2+ 1 111.0441 1.39
111.0554 C5H7N2O+ 1 111.0553 0.88
111.0681 C6H9NO+ 1 111.0679 1.82
112.0393 C5H6NO2+ 1 112.0393 0.14
112.0758 C6H10NO+ 1 112.0757 1.22
114.0551 C5H8NO2+ 1 114.055 1.68
117.0449 C7H5N2+ 1 117.0447 1.6
117.0575 C8H7N+ 1 117.0573 2.03
118.0652 C8H8N+ 1 118.0651 0.57
119.0365 C7H5NO+ 1 119.0366 -0.3
119.0494 C8H7O+ 1 119.0491 1.92
119.0605 C7H7N2+ 1 119.0604 1
119.0733 C8H9N+ 1 119.073 2.84
120.0445 C7H6NO+ 1 120.0444 0.95
120.0808 C8H10N+ 1 120.0808 0.5
121.0285 C7H5O2+ 1 121.0284 1.15
121.0399 C6H5N2O+ 1 121.0396 2.45
121.0523 C7H7NO+ 1 121.0522 0.66
121.0647 C8H9O+ 1 121.0648 -0.62
121.076 C7H9N2+ 1 121.076 -0.08
122.0236 C6H4NO2+ 1 122.0237 -0.62
122.0601 C7H8NO+ 1 122.06 0.5
123.0316 C6H5NO2+ 1 123.0315 0.66
123.0442 C7H7O2+ 1 123.0441 1.2
123.0554 C6H7N2O+ 1 123.0553 0.55
123.068 C7H9NO+ 1 123.0679 1.03
123.0917 C7H11N2+ 1 123.0917 -0.07
124.0394 C6H6NO2+ 1 124.0393 1.12
124.0522 C7H8O2+ 1 124.0519 2.33
124.0634 C6H8N2O+ 1 124.0631 2.18
124.0759 C7H10NO+ 1 124.0757 1.3
125.0344 C5H5N2O2+ 1 125.0346 -1.09
125.0474 C6H7NO2+ 1 125.0471 2.36
126.0552 C6H8NO2+ 1 126.055 2.13
130.0652 C9H8N+ 1 130.0651 0.48
131.0492 C9H7O+ 1 131.0491 0.66
131.0604 C8H7N2+ 1 131.0604 0.06
132.0445 C8H6NO+ 1 132.0444 0.47
132.0807 C9H10N+ 1 132.0808 -0.75
133.0397 C7H5N2O+ 1 133.0396 0.28
133.0523 C8H7NO+ 1 133.0522 0.83
133.076 C8H9N2+ 1 133.076 -0.13
134.0237 C7H4NO2+ 1 134.0237 0.57
134.0477 C7H6N2O+ 1 134.0475 1.89
134.0601 C8H8NO+ 1 134.06 0.62
135.0315 C7H5NO2+ 1 135.0315 0.36
135.0442 C8H7O2+ 1 135.0441 0.79
135.0554 C7H7N2O+ 1 135.0553 0.77
135.0678 C8H9NO+ 1 135.0679 -0.27
135.0917 C8H11N2+ 1 135.0917 0.37
136.0394 C7H6NO2+ 1 136.0393 1.05
136.0633 C7H8N2O+ 1 136.0631 1.68
136.0758 C8H10NO+ 1 136.0757 0.99
137.0347 C6H5N2O2+ 1 137.0346 1.31
137.0472 C7H7NO2+ 1 137.0471 0.73
137.0711 C7H9N2O+ 1 137.0709 0.91
138.0186 C6H4NO3+ 1 138.0186 0.25
138.055 C7H8NO2+ 1 138.055 0.63
138.0915 C8H12NO+ 1 138.0913 1.46
139.0394 C7H7O3+ 1 139.039 2.88
139.0502 C6H7N2O2+ 1 139.0502 -0.1
139.0629 C7H9NO2+ 1 139.0628 1.2
140.0344 C6H6NO3+ 1 140.0342 1.38
140.0708 C7H10NO2+ 1 140.0706 1.64
146.0602 C9H8NO+ 1 146.06 1.19
147.0437 C9H7O2+ 1 147.0441 -2.28
147.0555 C8H7N2O+ 1 147.0553 1.64
147.0678 C9H9NO+ 1 147.0679 -0.56
148.0394 C8H6NO2+ 1 148.0393 0.66
148.0757 C9H10NO+ 1 148.0757 0.29
149.0349 C7H5N2O2+ 1 149.0346 2.53
149.0473 C8H7NO2+ 1 149.0471 0.87
149.071 C8H9N2O+ 1 149.0709 0.73
150.0188 C7H4NO3+ 1 150.0186 1.66
150.0551 C8H8NO2+ 1 150.055 0.89
151.0265 C7H5NO3+ 1 151.0264 0.56
151.0506 C7H7N2O2+ 1 151.0502 2.64
151.0629 C8H9NO2+ 1 151.0628 0.8
151.0867 C8H11N2O+ 1 151.0866 0.46
152.0343 C7H6NO3+ 1 152.0342 0.57
152.0581 C7H8N2O2+ 1 152.058 0.74
152.0707 C8H10NO2+ 1 152.0706 0.72
153.0299 C6H5N2O3+ 1 153.0295 3.1
153.066 C7H9N2O2+ 1 153.0659 0.75
153.0788 C8H11NO2+ 1 153.0784 2.53
153.1024 C8H13N2O+ 1 153.1022 0.9
154.0136 C6H4NO4+ 1 154.0135 0.47
158.0598 C10H8NO+ 1 158.06 -1.28
160.0759 C10H10NO+ 1 160.0757 1.26
161.0345 C8H5N2O2+ 1 161.0346 -0.46
161.0474 C9H7NO2+ 1 161.0471 1.7
161.0711 C9H9N2O+ 1 161.0709 1
161.0833 C10H11NO+ 1 161.0835 -1.38
162.0427 C8H6N2O2+ 1 162.0424 2.01
162.0551 C9H8NO2+ 1 162.055 0.86
162.0915 C10H12NO+ 1 162.0913 1.18
163.014 C7H3N2O3+ 1 163.0138 1.04
163.0266 C8H5NO3+ 1 163.0264 1.02
163.0505 C8H7N2O2+ 1 163.0502 1.83
163.0627 C9H9NO2+ 1 163.0628 -0.25
163.0868 C9H11N2O+ 1 163.0866 1.12
163.099 C10H13NO+ 1 163.0992 -1.05
164.0344 C8H6NO3+ 1 164.0342 1.03
164.0707 C9H10NO2+ 1 164.0706 0.52
164.1069 C10H14NO+ 1 164.107 -0.47
165.0296 C7H5N2O3+ 1 165.0295 1.06
165.0424 C8H7NO3+ 2 165.042 1.88
165.0661 C8H9N2O2+ 1 165.0659 1.47
165.0783 C9H11NO2+ 1 165.0784 -0.85
165.1022 C9H13N2O+ 1 165.1022 -0.06
166.05 C8H8NO3+ 1 166.0499 0.87
166.0863 C9H12NO2+ 1 166.0863 0.55
167.0455 C7H7N2O3+ 1 167.0451 2.37
167.0576 C8H9NO3+ 1 167.0577 -0.3
167.0815 C8H11N2O2+ 1 167.0815 0.12
167.0936 C9H13NO2+ 2 167.0941 -2.91
168.0293 C7H6NO4+ 1 168.0291 0.77
169.0245 C6H5N2O4+ 1 169.0244 0.71
170.0321 C6H6N2O4+ 1 170.0322 -0.62
174.0551 C10H8NO2+ 1 174.055 0.82
175.0506 C9H7N2O2+ 1 175.0502 2.24
175.0629 C10H9NO2+ 1 175.0628 0.57
176.0708 C10H10NO2+ 1 176.0706 0.84
177.0296 C8H5N2O3+ 1 177.0295 0.49
177.066 C9H9N2O2+ 1 177.0659 1.04
177.0787 C10H11NO2+ 1 177.0784 1.8
177.1024 C10H13N2O+ 1 177.1022 0.91
178.0375 C8H6N2O3+ 1 178.0373 1.36
178.0501 C9H8NO3+ 2 178.0499 1.34
178.0739 C9H10N2O2+ 1 178.0737 1.39
178.0864 C10H12NO2+ 1 178.0863 0.69
179.0451 C8H7N2O3+ 1 179.0451 -0.08
179.0578 C9H9NO3+ 2 179.0577 0.84
179.0816 C9H11N2O2+ 1 179.0815 0.47
179.0942 C10H13NO2+ 1 179.0941 0.53
179.1178 C10H15N2O+ 2 179.1179 -0.6
180.0531 C8H8N2O3+ 1 180.0529 0.95
180.0657 C9H10NO3+ 2 180.0655 0.85
180.0892 C9H12N2O2+ 2 180.0893 -0.62
180.1023 C10H14NO2+ 1 180.1019 2.07
181.0245 C7H5N2O4+ 1 181.0244 0.67
181.0972 C9H13N2O2+ 1 181.0972 0.49
182.0323 C7H6N2O4+ 1 182.0322 0.6
183.0401 C7H7N2O4+ 1 183.04 0.2
189.066 C10H9N2O2+ 1 189.0659 0.93
190.0748 C10H10N2O2+ 1 190.0737 5.93
190.0862 C11H12NO2+ 2 190.0863 -0.35
191.0817 C10H11N2O2+ 2 191.0815 0.81
191.0942 C11H13NO2+ 2 191.0941 0.79
192.0656 C10H10NO3+ 2 192.0655 0.46
192.102 C11H14NO2+ 2 192.1019 0.73
193.061 C9H9N2O3+ 1 193.0608 1.36
193.0735 C10H11NO3+ 2 193.0733 0.72
193.0974 C10H13N2O2+ 1 193.0972 1.48
193.1096 C11H15NO2+ 2 193.1097 -0.75
194.0814 C10H12NO3+ 2 194.0812 1.05
195.0402 C8H7N2O4+ 1 195.04 0.66
195.0511 C9H9NO4+ 1 195.0526 -7.88
195.077 C9H11N2O3+ 1 195.0764 2.81
195.0892 C10H13NO3+ 2 195.089 0.84
196.048 C8H8N2O4+ 1 196.0479 0.91
197.0559 C8H9N2O4+ 1 197.0557 0.86
204.1021 C12H14NO2+ 2 204.1019 0.82
205.0608 C10H9N2O3+ 1 205.0608 0
206.0689 C10H10N2O3+ 1 206.0686 1.44
206.0816 C11H12NO3+ 2 206.0812 2.16
206.1176 C12H16NO2+ 2 206.1176 0.05
207.0405 C9H7N2O4+ 1 207.04 2.16
207.0767 C10H11N2O3+ 1 207.0764 1.24
207.0892 C11H13NO3+ 2 207.089 1
207.113 C11H15N2O2+ 2 207.1128 0.75
207.1255 C12H17NO2+ 2 207.1254 0.81
208.0607 C10H10NO4+ 2 208.0604 1.43
208.0847 C10H12N2O3+ 1 208.0842 2.21
208.097 C11H14NO3+ 2 208.0968 1.02
208.121 C11H16N2O2+ 2 208.1206 1.58
208.1334 C12H18NO2+ 2 208.1332 0.76
209.0558 C9H9N2O4+ 1 209.0557 0.73
209.0922 C10H13N2O3+ 1 209.0921 0.62
209.1285 C11H17N2O2+ 2 209.1285 0.22
210.0637 C9H10N2O4+ 1 210.0635 0.9
210.0762 C10H12NO4+ 2 210.0761 0.67
210.1128 C11H16NO3+ 2 210.1125 1.36
211.0353 C8H7N2O5+ 1 211.0349 1.83
211.0715 C9H11N2O4+ 1 211.0713 0.64
211.0839 C10H13NO4+ 2 211.0839 -0.03
218.1185 C13H16NO2+ 1 218.1176 4.13
220.1331 C13H18NO2+ 2 220.1332 -0.49
221.0558 C10H9N2O4+ 1 221.0557 0.59
221.0922 C11H13N2O3+ 1 221.0921 0.62
221.1035 C12H15NO3+ 1 221.1046 -5.12
222.1126 C12H16NO3+ 1 222.1125 0.43
223.0717 C10H11N2O4+ 1 223.0713 1.53
223.1209 C12H17NO3+ 1 223.1203 2.57
224.0795 C10H12N2O4+ 1 224.0792 1.55
224.1156 C11H16N2O3+ 1 224.1155 0.15
225.0509 C9H9N2O5+ 1 225.0506 1.34
225.0871 C10H13N2O4+ 1 225.087 0.55
236.1283 C13H18NO3+ 1 236.1281 0.55
237.0871 C11H13N2O4+ 1 237.087 0.63
238.1077 C12H16NO4+ 1 238.1074 1.47
239.0665 C10H11N2O5+ 1 239.0662 1.02
239.1025 C11H15N2O4+ 1 239.1026 -0.42
239.1154 C12H17NO4+ 1 239.1152 0.91
240.0743 C10H12N2O5+ 1 240.0741 0.79
241.082 C10H13N2O5+ 1 241.0819 0.55
250.1441 C14H20NO3+ 1 250.1438 1.32
252.1103 C12H16N2O4+ 1 252.1105 -0.72
253.0822 C11H13N2O5+ 1 253.0819 1.02
253.1177 C12H17N2O4+ 1 253.1183 -2.14
267.0974 C12H15N2O5+ 1 267.0975 -0.53
268.1055 C12H16N2O5+ 1 268.1054 0.46
269.1136 C12H17N2O5+ 1 269.1132 1.33
297.1447 C14H21N2O5+ 1 297.1445 0.63
PK$NUM_PEAK: 301
PK$PEAK: m/z int. rel.int.
52.0181 10940.9 17
53.0023 4977.1 8
53.0387 7522.3 12
54.0338 15990.2 26
55.0179 44869.8 73
55.0417 2997.2 4
56.0495 19898.6 32
57.0573 4829.4 7
58.0652 3686.9 6
65.0385 12602.3 20
66.0337 3991.5 6
66.0464 4841.3 7
67.0417 21887.7 35
67.0542 8562.1 13
68.013 16517.6 26
68.0258 2890.4 4
68.0494 32770.3 53
68.9971 3441.4 5
69.0335 6804.1 11
69.0572 4531 7
70.0288 13772.1 22
70.0651 13516.3 22
72.0443 16159.1 26
73.0649 3021.2 4
74.0962 3213.2 5
78.0339 21247.4 34
79.0179 5189.7 8
79.0417 5144.1 8
79.0543 19998.4 32
80.0495 80442.6 130
81.0336 9101.4 14
81.0449 3066.9 4
81.0574 9859.1 16
82.0288 11837.2 19
82.0413 4086.6 6
82.0651 15168.5 24
83.0365 5881.3 9
84.0444 9764.7 15
85.0523 5653 9
86.0601 19193.5 31
87.0678 2623 4
88.0758 4239.8 6
90.0341 2718.6 4
91.0418 9557 15
91.0541 15170.3 24
92.0495 32867.3 53
93.0337 3879.1 6
93.045 11387.9 18
93.0574 27005.1 43
93.07 9253.5 15
94.0289 91419 148
94.0652 61467.3 100
95.0367 7931.2 12
95.0493 15083.1 24
95.0605 9818.2 15
95.073 8066 13
96.0444 39303.3 63
96.0809 5449.2 8
97.0523 4508 7
98.0238 3724.6 6
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//
