MassBank Record: EQ315651



 Di-tert-butyl dicarbonate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ315651
RECORD_TITLE: Di-tert-butyl dicarbonate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3156

CH$NAME: Di-tert-butyl dicarbonate CH$NAME: Carbonic acid tert-butoxycarbonyl tert-butyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H18O5 CH$EXACT_MASS: 218.11542 CH$SMILES: O=C(OC(=O)OC(C)(C)C)OC(C)(C)C CH$IUPAC: InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3 CH$LINK: CAS 24424-99-5 CH$LINK: PUBCHEM CID:90495 CH$LINK: INCHIKEY DYHSDKLCOJIUFX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 81704
AC$INSTRUMENT: Q Exactive 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 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.0312 MS$FOCUSED_ION: PRECURSOR_M/Z 217.1081 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-001j-0900000000-a6fdc8a97186b534a5e1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9885 NO3- 1 61.9884 1.83 130.0172 C7H2N2O- 1 130.0173 -0.78 131.0135 C8H3O2- 1 131.0139 -2.85 199.0243 C8H7O6- 1 199.0248 -2.62 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 61.9885 712 34 130.0172 20644.2 999 131.0135 3735.4 180 199.0243 18413.8 891 //