ACCESSION: MSBNK-LCSB-LU064806
RECORD_TITLE: Propamocarb; 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 648
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3969
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3968
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propamocarb
CH$NAME: propyl N-[3-(dimethylamino)propyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₀N₂O₂
CH$EXACT_MASS: 188.1525
CH$SMILES: CCCOC(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
CH$LINK: CAS 24579-73-5
CH$LINK: CHEBI 82033
CH$LINK: KEGG C18885
CH$LINK: PUBCHEM CID:32490
CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30114

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 7.630 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18359544.25
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$SPLASH: splash10-00di-9200000000-5b28a276830301d68050
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.9975 C2NO+ 1 53.9974 1.28
  56.0131 C2H2NO+ 1 56.0131 0.11
  56.0495 C3H6N+ 1 56.0495 0.37
  58.0651 C3H8N+ 1 58.0651 0.02
  71.073 C4H9N+ 1 71.073 1.07
  74.0236 C2H4NO2+ 1 74.0237 -0.7
  84.0444 C4H6NO+ 1 84.0444 -0.07
  84.0807 C5H10N+ 1 84.0808 -0.81
  86.0964 C5H12N+ 1 86.0964 -0.11
  91.0543 C7H7+ 1 91.0542 0.44
  95.0493 C6H7O+ 1 95.0491 1.47
  102.0549 C4H8NO2+ 1 102.055 -0.05
  129.1023 C6H13N2O+ 1 129.1022 0.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 47459.2 11
  53.9975 9038.4 2
  56.0131 22389.7 5
  56.0495 21120.1 5
  58.0651 1282784.9 322
  71.073 8091.1 2
  74.0236 3974843.5 999
  84.0444 23072.4 5
  84.0807 22115.7 5
  86.0964 119544.1 30
  91.0543 4076.8 1
  95.0493 4074.2 1
  102.0549 1714153.9 430
  129.1023 4286.1 1
//