ACCESSION: MSBNK-LCSB-LU047401
RECORD_TITLE: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; LC-ESI-QFT; MS2; CE: 15; 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 9060
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9058
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 7810684.5625
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-b7c3d5c017d6536d26bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
208.1208 C11H16N2O2+ 2 208.1206 0.85
209.0925 C10H13N2O3+ 1 209.0921 2.3
223.1205 C12H17NO3+ 1 223.1203 0.86
237.1236 C12H17N2O3+ 1 237.1234 1.17
238.1312 C12H18N2O3+ 1 238.1312 0.1
251.1028 C12H15N2O4+ 1 251.1026 0.53
253.1179 C12H17N2O4+ 1 253.1183 -1.6
268.1051 C12H16N2O5+ 1 268.1054 -0.9
269.1144 C12H17N2O5+ 1 269.1132 4.5
280.1417 C14H20N2O4+ 1 280.1418 -0.25
297.1444 C14H21N2O5+ 1 297.1445 -0.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
208.1208 20272.2 2
209.0925 11619.3 1
223.1205 8437 1
237.1236 24959.8 3
238.1312 9614.8 1
251.1028 10513.4 1
253.1179 11228 1
268.1051 32939.7 4
269.1144 17945.2 2
280.1417 166610.6 20
297.1444 7949079 999
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