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MassBank Record: MSBNK-LCSB-LU135101

Dipropyl 2,5-pyridinedicarboxylate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU135101
RECORD_TITLE: Dipropyl 2,5-pyridinedicarboxylate; 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 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 9254
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9252
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.731 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 42883424.5
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$SPLASH: splash10-0ik9-0090000000-50b243a3862225c13509
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0242 C6H4NO2+ 1 122.0237 4.46
  123.0321 C6H5NO2+ 1 123.0315 4.7
  140.0342 C6H6NO3+ 1 140.0342 0.19
  164.0701 C9H10NO2+ 1 164.0706 -3.19
  165.078 C9H11NO2+ 1 165.0784 -2.69
  168.0292 C7H6NO4+ 1 168.0291 0.33
  182.0813 C9H12NO3+ 1 182.0812 0.7
  192.0657 C10H10NO3+ 1 192.0655 0.93
  210.0761 C10H12NO4+ 1 210.0761 0.08
  224.0917 C11H14NO4+ 1 224.0917 -0.04
  252.123 C13H18NO4+ 1 252.123 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  122.0242 55376.5 3
  123.0321 34655.1 2
  140.0342 154286.2 9
  164.0701 43872.2 2
  165.078 39697 2
  168.0292 474759.5 29
  182.0813 461075.3 28
  192.0657 22654.4 1
  210.0761 16192544 999
  224.0917 60352.2 3
  252.123 10349984 638
//

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