ACCESSION: MSBNK-LCSB-LU107505
RECORD_TITLE: Propamocarb; LC-ESI-QFT; MS2; CE: 75; 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 3972
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3970
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12066802.375
MS$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$SPLASH: splash10-0fk9-9600000000-0274c11958845bfb74e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.17
53.9975 C2NO+ 1 53.9974 0.59
56.0131 C2H2NO+ 1 56.0131 -0.64
56.0495 C3H6N+ 1 56.0495 -0.31
58.0651 C3H8N+ 1 58.0651 0.33
71.073 C4H9N+ 1 71.073 0.41
74.0236 C2H4NO2+ 1 74.0237 -0.6
84.0444 C4H6NO+ 1 84.0444 -0.45
84.0808 C5H10N+ 1 84.0808 -0.28
86.0964 C5H12N+ 1 86.0964 0.06
102.055 C4H8NO2+ 1 102.055 0.14
104.0496 C7H6N+ 1 104.0495 1.27
106.0652 C7H8N+ 1 106.0651 0.82
129.1024 C6H13N2O+ 1 129.1022 1.19
144.1019 C7H14NO2+ 1 144.1019 -0.1
147.0919 C9H11N2+ 1 147.0917 1.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0022 25339.7 7
53.9975 3480.3 1
56.0131 10374 3
56.0495 10950.8 3
58.0651 898018.8 266
71.073 4378.5 1
74.0236 3368585.2 999
84.0444 18955.6 5
84.0808 15505.9 4
86.0964 144878.5 42
102.055 3208268.2 951
104.0496 3702.7 1
106.0652 4050.1 1
129.1024 18407.3 5
144.1019 4765.8 1
147.0919 3963.6 1
//
