ACCESSION: MSBNK-LCSB-LU135102
RECORD_TITLE: Dipropyl 2,5-pyridinedicarboxylate; 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 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 9251
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9250
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.731 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 38207337.25
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$SPLASH: splash10-03di-0390000000-fffdf7af9b1c2b1ca33f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0368 C5H5NO+ 1 95.0366 2.71
  122.0241 C6H4NO2+ 1 122.0237 3.46
  123.032 C6H5NO2+ 1 123.0315 4.33
  140.0342 C6H6NO3+ 1 140.0342 0.19
  164.0702 C9H10NO2+ 1 164.0706 -2.44
  168.0292 C7H6NO4+ 1 168.0291 0.33
  182.0813 C9H12NO3+ 1 182.0812 0.54
  192.0653 C10H10NO3+ 1 192.0655 -0.97
  196.0969 C10H14NO3+ 1 196.0968 0.38
  210.0761 C10H12NO4+ 1 210.0761 -0.14
  224.0917 C11H14NO4+ 1 224.0917 -0.31
  252.1231 C13H18NO4+ 1 252.123 0.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  95.0368 18856.4 1
  122.0241 55126.3 3
  123.032 36568.4 2
  140.0342 1808384.9 101
  164.0702 42139.1 2
  168.0292 1399795.5 78
  182.0813 5052961 284
  192.0653 18374.9 1
  196.0969 71190.1 4
  210.0761 17750958 999
  224.0917 145921.6 8
  252.1231 1202590.2 67
//