ACCESSION: MSBNK-Eawag-EQ315651
RECORD_TITLE: Di-tert-butyl dicarbonate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 81704
CH$LINK: COMPTOX DTXSID4051904

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
//