ACCESSION: MSBNK-LCSB-LU035655
RECORD_TITLE: Ethirimol; 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 356
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 3301
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3298
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ethirimol
CH$NAME: 5-butyl-2-(ethylamino)-6-methyl-1H-pyrimidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H19N3O
CH$EXACT_MASS: 209.1528
CH$SMILES: CCCCC1=C(O)N=C(NCC)N=C1C
CH$IUPAC: InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
CH$LINK: CAS
23947-60-6
CH$LINK: CHEBI
81989
CH$LINK: CHEMSPIDER
29820
CH$LINK: INCHIKEY
BBXXLROWFHWFQY-UHFFFAOYSA-N
CH$LINK: KEGG
C18828
CH$LINK: PUBCHEM
CID:135424354
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.213 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 118.0298
MS$FOCUSED_ION: PRECURSOR_M/Z 208.1455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14538603.94482
MS$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$SPLASH: splash10-014i-9100000000-f6ca1dcff6a8a7bf8743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0302 C3H3N2- 1 67.0302 0.55
69.0458 C3H5N2- 1 69.0458 0.27
82.041 C3H4N3- 1 82.0411 -0.63
93.0459 C5H5N2- 1 93.0458 0.3
97.066 C6H9O- 2 97.0659 0.64
107.0615 C6H7N2- 1 107.0615 -0.07
121.077 C7H9N2- 1 121.0771 -0.64
136.0516 C6H6N3O- 1 136.0516 -0.12
137.0594 C6H7N3O- 1 137.0595 -0.32
137.1084 C8H13N2- 1 137.1084 -0.06
143.0499 C10H7O- 2 143.0502 -2.6
149.0591 C7H7N3O- 1 149.0595 -2.23
150.0673 C7H8N3O- 1 150.0673 0.25
162.1037 C9H12N3- 2 162.1037 -0.11
164.0832 C8H10N3O- 1 164.0829 1.46
165.0907 C8H11N3O- 1 165.0908 -0.1
180.1143 C9H14N3O- 1 180.1142 0.5
192.1145 C10H14N3O- 1 192.1142 1.44
206.1295 C11H16N3O- 1 206.1299 -1.8
208.1455 C11H18N3O- 1 208.1455 0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
67.0302 76680.3 27
69.0458 2783203.5 999
82.041 5562.7 1
93.0459 90672.3 32
97.066 3944.8 1
107.0615 6279 2
121.077 9526.3 3
136.0516 128334.8 46
137.0594 10710.4 3
137.1084 61819.9 22
143.0499 3387.7 1
149.0591 5324.7 1
150.0673 31116.2 11
162.1037 6523 2
164.0832 5116.8 1
165.0907 11709.7 4
180.1143 74529.8 26
192.1145 3628.1 1
206.1295 4136 1
208.1455 5988.7 2
//
