ACCESSION: MSBNK-LCSB-LU035603
RECORD_TITLE: Ethirimol; LC-ESI-QFT; MS2; CE: 45; 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 6974
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6972
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
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$CHROMATOGRAPHY: RETENTION_TIME 13.266 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 210.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32203277.8125
MS$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$SPLASH: splash10-03di-0590000000-cbdb92558faf1f64c22b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.51
69.0082 C2HN2O+ 1 69.0083 -1.41
70.065 C4H8N+ 1 70.0651 -1.37
71.0603 C3H7N2+ 1 71.0604 -0.8
81.0699 C6H9+ 1 81.0699 0.5
95.0856 C7H11+ 1 95.0855 0.41
97.0397 C4H5N2O+ 1 97.0396 0.37
98.06 C5H8NO+ 1 98.06 0.06
107.0729 C7H9N+ 1 107.073 -0.36
112.112 C7H14N+ 1 112.1121 -1.11
114.0661 C4H8N3O+ 1 114.0662 -0.76
122.0713 C6H8N3+ 2 122.0713 0.34
122.0964 C8H12N+ 1 122.0964 -0.2
123.0553 C6H7N2O+ 1 123.0553 -0.02
138.0662 C6H8N3O+ 1 138.0662 0.39
139.074 C6H9N3O+ 1 139.074 0.08
140.107 C8H14NO+ 1 140.107 -0.16
150.1026 C8H12N3+ 2 150.1026 0.3
151.1229 C9H15N2+ 1 151.123 -0.41
152.0823 C7H10N3O+ 1 152.0818 3.2
154.0976 C7H12N3O+ 1 154.0975 0.52
165.1023 C9H13N2O+ 1 165.1022 0.1
166.0974 C8H12N3O+ 1 166.0975 -0.42
167.1053 C8H13N3O+ 1 167.1053 0.06
168.113 C8H14N3O+ 1 168.1131 -0.83
182.1289 C9H16N3O+ 1 182.1288 0.38
193.1336 C11H17N2O+ 1 193.1335 0.49
208.1448 C11H18N3O+ 1 208.1444 1.56
210.16 C11H20N3O+ 1 210.1601 -0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0542 22512.4 1
69.0082 56013.8 3
70.065 93127.5 5
71.0603 314768.7 17
81.0699 34928.7 1
95.0856 45873.6 2
97.0397 241837.2 13
98.06 792723.9 44
107.0729 54178.1 3
112.112 18033.4 1
114.0661 44660.6 2
122.0713 35829.1 2
122.0964 77040 4
123.0553 20247.6 1
138.0662 100318.1 5
139.074 64922.8 3
140.107 5284440.5 296
150.1026 361896.5 20
151.1229 25313.6 1
152.0823 20687.7 1
154.0976 32382.1 1
165.1023 540836 30
166.0974 116307.7 6
167.1053 315878.3 17
168.113 41555.6 2
182.1289 1849548.1 103
193.1336 1546698 86
208.1448 65315.7 3
210.16 17787338 999
//
