ACCESSION: MSBNK-LCSB-LU004405
RECORD_TITLE: Pirimicarb; 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 44
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6632
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6631
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pirimicarb
CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H18N4O2
CH$EXACT_MASS: 238.1430
CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C
CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
CH$LINK: CAS
23103-98-2
CH$LINK: CHEBI
8248
CH$LINK: KEGG
C11079
CH$LINK: PUBCHEM
CID:31645
CH$LINK: INCHIKEY
YFGYUFNIOHWBOB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29348
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.666 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39042189.1875
MS$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$SPLASH: splash10-00di-9100000000-e021fac3342831d0cef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.25
56.0495 C3H6N+ 1 56.0495 -0.37
58.0651 C3H8N+ 1 58.0651 -0.25
68.0494 C4H6N+ 1 68.0495 -0.54
69.0573 C4H7N+ 1 69.0573 -0.02
71.0604 C3H7N2+ 1 71.0604 -0.05
72.0443 C3H6NO+ 1 72.0444 -1.16
83.0239 C3H3N2O+ 1 83.024 -0.69
85.076 C4H9N2+ 1 85.076 -0.33
94.0524 C5H6N2+ 1 94.0525 -1.18
96.0443 C5H6NO+ 2 96.0444 -0.72
109.076 C6H9N2+ 1 109.076 -0.18
124.063 C6H8N2O+ 1 124.0631 -0.91
137.0709 C7H9N2O+ 1 137.0709 -0.2
138.0787 C7H10N2O+ 1 138.0788 -0.51
139.0865 C7H11N2O+ 1 139.0866 -0.38
150.1026 C8H12N3+ 2 150.1026 -0.01
152.0818 C7H10N3O+ 2 152.0818 -0.52
166.0973 C8H12N3O+ 2 166.0975 -0.97
167.1052 C8H13N3O+ 2 167.1053 -0.76
180.113 C9H14N3O+ 2 180.1131 -0.92
182.1288 C9H16N3O+ 2 182.1288 0.05
195.1605 C10H19N4+ 1 195.1604 0.44
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0131 312030.3 14
56.0495 36835.8 1
58.0651 79110.9 3
68.0494 25310.3 1
69.0573 51305.3 2
71.0604 67990.8 3
72.0443 21602340 999
83.0239 749827.1 34
85.076 2151280 99
94.0524 30068.3 1
96.0443 23655.3 1
109.076 1709166.4 79
124.063 81688.4 3
137.0709 532589.4 24
138.0787 537349.2 24
139.0865 30150 1
150.1026 300948.6 13
152.0818 362236.6 16
166.0973 39826.2 1
167.1052 157919.2 7
180.113 27359.4 1
182.1288 396238.6 18
195.1605 33566.7 1
//
