ACCESSION: MSBNK-LCSB-LU135105
RECORD_TITLE: Dipropyl 2,5-pyridinedicarboxylate; 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 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 9208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9207
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.731 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 39259007.59375
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: splash10-000x-1900000000-8cbb91f586b22ad36b7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.75
52.0182 C3H2N+ 1 52.0182 1.03
53.0022 C3HO+ 1 53.0022 0.56
53.9974 C2NO+ 1 53.9974 -0.07
54.01 C3H2O+ 1 54.01 0.16
55.0179 C3H3O+ 1 55.0178 1.51
56.0495 C3H6N+ 1 56.0495 0.6
66.0338 C4H4N+ 1 66.0338 -0.09
67.0178 C4H3O+ 1 67.0178 -0.6
67.9893 C3O2+ 1 67.9893 -0.38
68.9971 C3HO2+ 1 68.9971 -0.72
78.0338 C5H4N+ 1 78.0338 0.27
80.013 C4H2NO+ 1 80.0131 -0.82
84.0444 C4H6NO+ 1 84.0444 0.36
94.0288 C5H4NO+ 1 94.0287 0.11
95.0128 C5H3O2+ 1 95.0128 0.76
95.0363 C5H5NO+ 1 95.0366 -2.99
96.0443 C5H6NO+ 1 96.0444 -1.26
109.0159 C5H3NO2+ 1 109.0158 0.39
111.0318 C5H5NO2+ 1 111.0315 2.66
112.0393 C5H6NO2+ 1 112.0393 0.02
122.0237 C6H4NO2+ 1 122.0237 0.21
124.0391 C6H6NO2+ 1 124.0393 -1.52
126.0549 C6H8NO2+ 1 126.055 -0.59
140.0342 C6H6NO3+ 1 140.0342 0.08
154.0499 C7H8NO3+ 1 154.0499 0.04
168.0291 C7H6NO4+ 1 168.0291 0.06
182.0813 C9H12NO3+ 1 182.0812 0.54
184.0859 C13H12O+ 1 184.0883 -12.82
196.097 C10H14NO3+ 1 196.0968 0.84
216.0809 C13H12O3+ 1 216.0781 12.82
217.0884 C13H13O3+ 1 217.0859 11.59
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.0229 12326.4 2
52.0182 5491.6 1
53.0022 312222 68
53.9974 52194.9 11
54.01 10659.1 2
55.0179 6160.2 1
56.0495 80734.1 17
66.0338 42829.8 9
67.0178 66772.7 14
67.9893 31799.9 6
68.9971 9827.1 2
78.0338 600898.5 131
80.013 17919.2 3
84.0444 129189.3 28
94.0288 98924.7 21
95.0128 42583.2 9
95.0363 9283.3 2
96.0443 17703.3 3
109.0159 7405.6 1
111.0318 4965 1
112.0393 1365883.6 298
122.0237 1063521.1 232
124.0391 9168.7 2
126.0549 12320.4 2
140.0342 4565894.5 999
154.0499 75741.6 16
168.0291 185352.3 40
182.0813 2626463.8 574
184.0859 9366.1 2
196.097 22400.4 4
216.0809 13429.4 2
217.0884 12832.1 2
//
