ACCESSION: MSBNK-LCSB-LU135104
RECORD_TITLE: Dipropyl 2,5-pyridinedicarboxylate; 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 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 9225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9223
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.731 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 35697402.5
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$SPLASH: splash10-001l-0900000000-f594667bd3c7a5441e21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.16
  53.9974 C2NO+ 1 53.9974 -1.21
  67.0177 C4H3O+ 1 67.0178 -2.08
  67.9892 C3O2+ 1 67.9893 -1.61
  78.0338 C5H4N+ 1 78.0338 -0.41
  84.0444 C4H6NO+ 1 84.0444 -0.46
  94.0287 C5H4NO+ 1 94.0287 -0.46
  95.0367 C5H5NO+ 1 95.0366 1.83
  96.0444 C5H6NO+ 1 96.0444 -0.31
  109.0158 C5H3NO2+ 1 109.0158 -0.52
  112.0393 C5H6NO2+ 1 112.0393 -0.38
  122.0236 C6H4NO2+ 1 122.0237 -0.54
  124.0391 C6H6NO2+ 1 124.0393 -1.27
  140.0341 C6H6NO3+ 1 140.0342 -0.57
  154.0497 C7H8NO3+ 1 154.0499 -1.05
  164.0704 C9H10NO2+ 1 164.0706 -0.96
  168.0291 C7H6NO4+ 1 168.0291 -0.31
  182.0811 C9H12NO3+ 1 182.0812 -0.22
  196.0967 C10H14NO3+ 1 196.0968 -0.48
  210.076 C10H12NO4+ 1 210.0761 -0.28
  217.0886 C13H13O3+ 1 217.0859 12.51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0022 153669.8 16
  53.9974 28297.4 3
  67.0177 12561.9 1
  67.9892 22657.9 2
  78.0338 370516.7 40
  84.0444 64107.4 7
  94.0287 46466.6 5
  95.0367 29825.1 3
  96.0444 9441.7 1
  109.0158 10089 1
  112.0393 613332.2 67
  122.0236 1299796.9 142
  124.0391 11406.5 1
  140.0341 6071014.5 664
  154.0497 101986.2 11
  164.0704 17336.4 1
  168.0291 739017.5 80
  182.0811 9130547 999
  196.0967 96679.3 10
  210.076 218175 23
  217.0886 14015.7 1
//