ACCESSION: MSBNK-LCSB-LU004406
RECORD_TITLE: Pirimicarb; 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 44
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6612
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6610
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 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$CHROMATOGRAPHY: RETENTION_TIME 12.680 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 45140654
MS$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$SPLASH: splash10-00di-9100000000-62e3a45debf423c945b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.22
56.0494 C3H6N+ 1 56.0495 -0.68
58.0651 C3H8N+ 1 58.0651 -0.07
68.0495 C4H6N+ 1 68.0495 -0.37
69.0447 C3H5N2+ 1 69.0447 -0.7
69.0573 C4H7N+ 1 69.0573 -0.51
70.0526 C3H6N2+ 1 70.0525 1.14
71.0604 C3H7N2+ 1 71.0604 0.35
72.0443 C3H6NO+ 1 72.0444 -0.67
83.024 C3H3N2O+ 1 83.024 -0.07
85.076 C4H9N2+ 1 85.076 0.16
94.0526 C5H6N2+ 1 94.0525 0.37
95.0604 C5H7N2+ 1 95.0604 0.15
96.0444 C5H6NO+ 2 96.0444 0.32
96.0682 C5H8N2+ 1 96.0682 0.5
97.0523 C5H7NO+ 2 97.0522 0.51
98.0601 C5H8NO+ 2 98.06 0.38
109.0761 C6H9N2+ 1 109.076 0.27
110.0601 C6H8NO+ 2 110.06 0.43
123.0553 C6H7N2O+ 1 123.0553 0.13
124.0632 C6H8N2O+ 1 124.0631 0.59
137.071 C7H9N2O+ 1 137.0709 0.23
138.0788 C7H10N2O+ 1 138.0788 0.03
139.0867 C7H11N2O+ 1 139.0866 0.6
150.1028 C8H12N3+ 2 150.1026 1.35
152.0818 C7H10N3O+ 2 152.0818 -0.17
166.0974 C8H12N3O+ 2 166.0975 -0.43
167.1054 C8H13N3O+ 2 167.1053 0.23
182.1288 C9H16N3O+ 2 182.1288 -0.03
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
56.0131 508834.8 27
56.0494 77127 4
58.0651 183625.7 10
68.0495 44680.6 2
69.0447 48369.4 2
69.0573 174080.6 9
70.0526 41726.6 2
71.0604 124746.8 6
72.0443 18322906 999
83.024 710411.5 38
85.076 1656326.8 90
94.0526 88995.7 4
95.0604 51876.5 2
96.0444 32187.9 1
96.0682 31902.7 1
97.0523 28043.3 1
98.0601 24329.2 1
109.0761 1474598.4 80
110.0601 29059.8 1
123.0553 73996.7 4
124.0632 112359.9 6
137.071 177095.4 9
138.0788 384283.1 20
139.0867 24630.4 1
150.1028 53427.1 2
152.0818 363839.8 19
166.0974 28338.1 1
167.1054 45526.4 2
182.1288 45504.3 2
//
