ACCESSION: MSBNK-Athens_Univ-AU230701
RECORD_TITLE: Secobarbital; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2307

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$EXACT_MASS: 238.1317424
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.531 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 239.1481
MS$FOCUSED_ION: PRECURSOR_M/Z 239.139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-66fa917cc18fa12a1e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0845 C6H13O3+ 1 133.0859 -10.8
  134.0883 C5[13]CH13O3+ 1 134.0898 -11.33
  177.1107 C11H15NO+ 1 177.1148 -23.49
  195.1235 C11H17NO2+ 1 195.1254 -9.48
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  133.0845 4268 999
  134.0883 420 98
  177.1107 1208 282
  195.1235 592 138
//