ACCESSION: MSBNK-LCSB-LU107506
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 1075
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3970
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 7.607 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 189.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11340582.5
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$SPLASH: splash10-00di-9200000000-392b140190c6bdcefed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.17
  53.9974 C2NO+ 1 53.9974 -0.61
  56.0131 C2H2NO+ 1 56.0131 0.11
  56.0494 C3H6N+ 1 56.0495 -1.53
  58.0651 C3H8N+ 1 58.0651 -0.39
  71.0728 C4H9N+ 1 71.073 -2.05
  74.0236 C2H4NO2+ 1 74.0237 -1.22
  84.0444 C4H6NO+ 1 84.0444 -0.27
  84.0807 C5H10N+ 1 84.0808 -0.55
  86.0964 C5H12N+ 1 86.0964 -0.56
  102.0549 C4H8NO2+ 1 102.055 -0.39
  106.0651 C7H8N+ 1 106.0651 -0.11
  129.1021 C6H13N2O+ 1 129.1022 -0.82
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 37597.5 12
  53.9974 5854.1 1
  56.0131 19266.9 6
  56.0494 16645.7 5
  58.0651 949271.9 318
  71.0728 9773.6 3
  74.0236 2973506.2 999
  84.0444 14260.7 4
  84.0807 17749.7 5
  86.0964 92024.8 30
  102.0549 1266204.4 425
  106.0651 3349.5 1
  129.1021 3581.9 1
//