ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 5005
CH$LINK: COMPTOX DTXSID6044145

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//