ACCESSION: MSBNK-LCSB-LU135106
RECORD_TITLE: Dipropyl 2,5-pyridinedicarboxylate; LC-ESI-QFT; MS2; CE: 90; 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 1351
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9212
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9211
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dipropyl 2,5-pyridinedicarboxylate
CH$NAME: Dipropyl isocinchomeronate
CH$NAME: dipropyl pyridine-2,5-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17NO4
CH$EXACT_MASS: 251.1158
CH$SMILES: CCCOC(=O)C1=CC=C(N=C1)C(=O)OCCC
CH$IUPAC: InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
CH$LINK: CAS
136-45-8
CH$LINK: PUBCHEM
CID:8693
CH$LINK: INCHIKEY
IITCWRFYJWUUPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8369
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.731 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 252.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37118608
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: splash10-0006-3900000000-8aa99768bc5c937fe53b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.27
52.0183 C3H2N+ 1 52.0182 2.05
53.0023 C3HO+ 1 53.0022 1.14
53.9975 C2NO+ 1 53.9974 0.7
54.0101 C3H2O+ 1 54.01 1.57
55.0179 C3H3O+ 1 55.0178 0.61
56.0495 C3H6N+ 1 56.0495 0.67
66.0339 C4H4N+ 1 66.0338 0.49
67.0179 C4H3O+ 1 67.0178 0.54
67.9894 C3O2+ 1 67.9893 1.19
68.9971 C3HO2+ 1 68.9971 -0.16
78.0339 C5H4N+ 1 78.0338 0.66
80.0131 C4H2NO+ 1 80.0131 0.32
84.0445 C4H6NO+ 1 84.0444 0.9
94.0288 C5H4NO+ 1 94.0287 0.92
95.0129 C5H3O2+ 1 95.0128 1.09
96.0445 C5H6NO+ 1 96.0444 0.81
109.0159 C5H3NO2+ 1 109.0158 0.74
111.0317 C5H5NO2+ 1 111.0315 2.04
112.0394 C5H6NO2+ 1 112.0393 0.64
122.0238 C6H4NO2+ 1 122.0237 1.02
126.0549 C6H8NO2+ 1 126.055 -0.11
140.0343 C6H6NO3+ 1 140.0342 0.63
154.05 C7H8NO3+ 1 154.0499 1.13
168.0293 C7H6NO4+ 1 168.0291 1.06
182.0814 C9H12NO3+ 1 182.0812 1.21
216.0807 C13H12O3+ 1 216.0781 11.83
217.0885 C13H13O3+ 1 217.0859 11.81
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.023 57893.9 17
52.0183 15579.7 4
53.0023 368666.5 112
53.9975 77157.9 23
54.0101 13856.5 4
55.0179 7163.6 2
56.0495 206036.8 63
66.0339 111279.6 34
67.0179 169075.5 51
67.9894 34215.2 10
68.9971 12568.1 3
78.0339 938634 287
80.0131 62078.1 19
84.0445 101200.8 31
94.0288 106228.9 32
95.0129 140576.1 43
96.0445 33442.8 10
109.0159 6299.8 1
111.0317 9204.5 2
112.0394 1455132.9 445
122.0238 348666.8 106
126.0549 12213.4 3
140.0343 3259887 999
154.05 45880.8 14
168.0293 27363.4 8
182.0814 364821.4 111
216.0807 29098.1 8
217.0885 17735.5 5
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