ACCESSION: MSBNK-LCSB-LU047402
RECORD_TITLE: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; LC-ESI-QFT; MS2; CE: 30; 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 9042
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9041
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 9363360.6875
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: splash10-0002-0090000000-56109d736dbf9147e2dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0647 C4H9O+ 1 73.0648 -1.74
94.0287 C5H4NO+ 1 94.0287 -0.04
105.0445 C6H5N2+ 1 105.0447 -1.7
134.0237 C7H4NO2+ 1 134.0237 0
134.0598 C8H8NO+ 1 134.06 -1.54
137.0708 C7H9N2O+ 1 137.0709 -0.87
148.0394 C8H6NO2+ 1 148.0393 0.76
149.0468 C8H7NO2+ 1 149.0471 -1.99
149.0707 C8H9N2O+ 1 149.0709 -1.62
150.0548 C8H8NO2+ 1 150.055 -0.74
151.0502 C7H7N2O2+ 1 151.0502 0.11
151.0627 C8H9NO2+ 1 151.0628 -0.31
154.0132 C6H4NO4+ 1 154.0135 -1.81
162.0546 C9H8NO2+ 2 162.055 -2.43
162.0912 C10H12NO+ 1 162.0913 -1.17
163.0499 C8H7N2O2+ 2 163.0502 -1.73
163.0865 C9H11N2O+ 1 163.0866 -0.66
164.0705 C9H10NO2+ 1 164.0706 -0.51
165.0659 C8H9N2O2+ 1 165.0659 0.46
166.0496 C8H8NO3+ 1 166.0499 -1.7
166.0861 C9H12NO2+ 1 166.0863 -0.74
176.0706 C10H10NO2+ 1 176.0706 0.06
177.0294 C8H5N2O3+ 1 177.0295 -0.2
177.0782 C10H11NO2+ 2 177.0784 -1.39
178.0736 C9H10N2O2+ 2 178.0737 -0.32
178.0863 C10H12NO2+ 1 178.0863 0.52
179.0456 C8H7N2O3+ 1 179.0451 2.47
179.0813 C9H11N2O2+ 2 179.0815 -0.9
179.0941 C10H13NO2+ 2 179.0941 -0.15
179.1176 C10H15N2O+ 2 179.1179 -1.37
180.0529 C8H8N2O3+ 1 180.0529 -0.07
180.089 C9H12N2O2+ 2 180.0893 -1.55
181.0246 C7H5N2O4+ 1 181.0244 1.01
181.0967 C9H13N2O2+ 2 181.0972 -2.54
182.0446 C8H8NO4+ 1 182.0448 -1.01
190.086 C11H12NO2+ 2 190.0863 -1.47
192.0652 C10H10NO3+ 1 192.0655 -1.6
192.102 C11H14NO2+ 2 192.1019 0.5
193.0608 C9H9N2O3+ 1 193.0608 0.34
193.0973 C10H13N2O2+ 2 193.0972 0.61
193.1087 C11H15NO2+ 2 193.1097 -5.17
194.0811 C10H12NO3+ 2 194.0812 -0.13
195.0403 C8H7N2O4+ 1 195.04 1.13
195.089 C10H13NO3+ 2 195.089 0.05
196.0478 C8H8N2O4+ 1 196.0479 -0.49
197.0557 C8H9N2O4+ 1 197.0557 0.31
205.0609 C10H9N2O3+ 1 205.0608 0.75
205.11 C12H15NO2+ 2 205.1097 1.36
206.0684 C10H10N2O3+ 1 206.0686 -0.71
206.1176 C12H16NO2+ 2 206.1176 0.2
207.0762 C10H11N2O3+ 1 207.0764 -1.27
207.1254 C12H17NO2+ 2 207.1254 -0.14
208.0842 C10H12N2O3+ 1 208.0842 -0.21
208.1207 C11H16N2O2+ 2 208.1206 0.19
209.0562 C9H9N2O4+ 1 209.0557 2.49
209.0922 C10H13N2O3+ 1 209.0921 0.55
209.1042 C11H15NO3+ 2 209.1046 -2.17
209.1284 C11H17N2O2+ 2 209.1285 -0.22
210.076 C10H12NO4+ 2 210.0761 -0.49
220.1334 C13H18NO2+ 2 220.1332 0.89
221.0925 C11H13N2O3+ 1 221.0921 2.14
222.1123 C12H16NO3+ 1 222.1125 -0.6
223.0712 C10H11N2O4+ 1 223.0713 -0.52
223.1202 C12H17NO3+ 1 223.1203 -0.37
224.0791 C10H12N2O4+ 1 224.0792 -0.43
225.087 C10H13N2O4+ 1 225.087 -0.13
226.0945 C10H14N2O4+ 1 226.0948 -1.58
234.0997 C12H14N2O3+ 1 234.0999 -0.91
236.1281 C13H18NO3+ 1 236.1281 -0.16
237.0868 C11H13N2O4+ 1 237.087 -0.79
237.1233 C12H17N2O3+ 1 237.1234 -0.31
238.1074 C12H16NO4+ 1 238.1074 0.12
238.1309 C12H18N2O3+ 1 238.1312 -1.18
239.0662 C10H11N2O5+ 1 239.0662 -0.06
239.1025 C11H15N2O4+ 1 239.1026 -0.54
239.1154 C12H17NO4+ 1 239.1152 0.78
240.0745 C10H12N2O5+ 1 240.0741 1.87
241.0822 C10H13N2O5+ 1 241.0819 1.12
250.1432 C14H20NO3+ 1 250.1438 -2.16
251.1026 C12H15N2O4+ 1 251.1026 -0.08
251.1514 C14H21NO3+ 1 251.1516 -0.97
252.1103 C12H16N2O4+ 1 252.1105 -0.72
252.1234 C13H18NO4+ 1 252.123 1.38
253.0821 C11H13N2O5+ 1 253.0819 0.84
253.1182 C12H17N2O4+ 1 253.1183 -0.28
254.1259 C12H18N2O4+ 1 254.1261 -0.91
263.1399 C14H19N2O3+ 1 263.139 3.38
267.0975 C12H15N2O5+ 1 267.0975 -0.3
268.1053 C12H16N2O5+ 1 268.1054 -0.22
269.1132 C12H17N2O5+ 1 269.1132 -0.15
280.1417 C14H20N2O4+ 1 280.1418 -0.14
297.1445 C14H21N2O5+ 1 297.1445 0.01
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
73.0647 6930.7 1
94.0287 12587.4 2
105.0445 7352.1 1
134.0237 18771.9 3
134.0598 6100.6 1
137.0708 7217.6 1
148.0394 12033.5 2
149.0468 10517.7 2
149.0707 6742.5 1
150.0548 16580 3
151.0502 5030.4 1
151.0627 9042.5 1
154.0132 9051.3 1
162.0546 5893.5 1
162.0912 5730.7 1
163.0499 9703.9 1
163.0865 6713.7 1
164.0705 14482.7 2
165.0659 21397.9 4
166.0496 7106.7 1
166.0861 5335.3 1
176.0706 39764.6 8
177.0294 10799.8 2
177.0782 17708.2 3
178.0736 5554.4 1
178.0863 25146.2 5
179.0456 13605.9 2
179.0813 17423.5 3
179.0941 54204.5 11
179.1176 6355.1 1
180.0529 5074.5 1
180.089 8985.7 1
181.0246 9185 1
181.0967 12604.8 2
182.0446 9056.3 1
190.086 14484.1 2
192.0652 6754.9 1
192.102 49464.1 10
193.0608 6512.7 1
193.0973 79569.4 16
193.1087 7856.8 1
194.0811 180971.1 37
195.0403 13861.4 2
195.089 9121 1
196.0478 16223.1 3
197.0557 43157.2 8
205.0609 5497.1 1
205.11 20814.8 4
206.0684 8515.8 1
206.1176 7019.6 1
207.0762 22225 4
207.1254 12939.8 2
208.0842 33714 6
208.1207 206680.8 42
209.0562 14959.5 3
209.0922 191827 39
209.1042 19305.1 3
209.1284 94983.3 19
210.076 7693.8 1
220.1334 11384.9 2
221.0925 13288.3 2
222.1123 104105.8 21
223.0712 37258 7
223.1202 151132.7 31
224.0791 78085.2 16
225.087 125976.2 25
226.0945 13610.8 2
234.0997 7681.1 1
236.1281 187665.1 38
237.0868 33009.2 6
237.1233 142214.1 29
238.1074 37892 7
238.1309 34516.5 7
239.0662 16759.7 3
239.1025 7932.2 1
239.1154 10547.7 2
240.0745 23826.2 4
241.0822 21175.4 4
250.1432 5400.7 1
251.1026 38457.1 7
251.1514 15193.7 3
252.1103 80527.3 16
252.1234 13562.4 2
253.0821 15559.1 3
253.1182 149478.4 30
254.1259 26378.7 5
263.1399 11211.1 2
267.0975 8384.5 1
268.1053 234630 48
269.1132 395688.2 81
280.1417 194883.8 40
297.1445 4858541.5 999
//
