ACCESSION: MSBNK-LCSB-LU035602
RECORD_TITLE: Ethirimol; LC-ESI-QFT; MS2; CE: 30; 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 6953
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6949
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 30599124.90625
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$SPLASH: splash10-03di-0090000000-ef1f1b6e31e97cdf7a62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.107 C8H14NO+ 1 140.107 0.17
  150.1029 C8H12N3+ 2 150.1026 2.43
  165.1021 C9H13N2O+ 1 165.1022 -1.1
  167.1053 C8H13N3O+ 1 167.1053 0.06
  182.1289 C9H16N3O+ 1 182.1288 0.8
  193.1338 C11H17N2O+ 1 193.1335 1.12
  210.16 C11H20N3O+ 1 210.1601 -0.44
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  140.107 454582 16
  150.1029 42948.8 1
  165.1021 30723.6 1
  167.1053 38691.1 1
  182.1289 308757.5 11
  193.1338 218216.9 8
  210.16 27025488 999
//