ACCESSION: MSBNK-LCSB-LU134755
RECORD_TITLE: Terbacil; 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 1347
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4012
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Terbacil
CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13ClN2O2
CH$EXACT_MASS: 216.0666
CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C
CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
CH$LINK: CAS
5902-51-2
CH$LINK: CHEBI
9447
CH$LINK: KEGG
C10963
CH$LINK: PUBCHEM
CID:22188
CH$LINK: INCHIKEY
NBQCNZYJJMBDKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20830
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.621 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 215.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35514895.42383
MS$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$SPLASH: splash10-0a4i-2900000000-5213dacafc3de02d6ec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9725 CClN- 1 60.9725 -0.03
69.9935 C2NO2- 1 69.9935 1.2
72.9725 C2ClN- 1 72.9725 0.42
73.9803 C2HClN- 1 73.9803 -0.05
74.9643 C2ClO- 1 74.9643 0.08
88.9673 C2ClNO- 1 88.9674 -0.85
115.9909 C4H3ClNO- 2 115.9909 0.31
130.0429 C6H9ClN- 2 130.0429 -0.1
143.0504 C7H10ClN- 1 143.0507 -2.26
158.9967 C5H4ClN2O2- 1 158.9967 -0.01
215.0596 C9H12ClN2O2- 1 215.0593 1.45
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
60.9725 12467.4 8
69.9935 10009.6 7
72.9725 105847.4 75
73.9803 71960.1 51
74.9643 285753.5 202
88.9673 11125.9 7
115.9909 122637.1 86
130.0429 15098.4 10
143.0504 4515 3
158.9967 1409546.2 999
215.0596 4444.8 3
//