MassBank Record: SM834653



 Secobarbital; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM834653
RECORD_TITLE: Secobarbital; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8346

CH$NAME: Secobarbital CH$NAME: 5-Pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H18N2O3 CH$EXACT_MASS: 238.13174 CH$SMILES: CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O CH$IUPAC: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) CH$LINK: CAS 76-73-3 CH$LINK: CHEBI 9073 CH$LINK: KEGG D00430 CH$LINK: PUBCHEM CID:5193 CH$LINK: INCHIKEY KQPKPCNLIDLUMF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5005
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.048 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 445.1868 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1245 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0190000000-db13804e78045568d611 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 194.1189 C11H16NO2- 1 194.1187 1.34 237.1245 C12H17N2O3- 1 237.1245 0.24 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 194.1189 17658.6 214 237.1245 82079.6 999 //