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MassBank Record: MSBNK-EPA-ENTACT_AGILENT001462

N,N'-Dibutylthiourea; ESI-QTOF; MS2; CE: 40; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT001462
RECORD_TITLE: N,N'-Dibutylthiourea; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N,N'-Dibutylthiourea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H20N2S
CH$EXACT_MASS: 188.1347193828
CH$SMILES: CCCCNC(=S)NCCCC
CH$IUPAC: InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
CH$LINK: CAS 109-46-6
CH$LINK: INCHIKEY KFFQABQEJATQAT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2723622

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 187.1274429311
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9000000000-0ad1ef28cb6f9b6fef05
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  32.980444 100.000004 999
  52.019273 1.075232 10
  57.975693 26.244785 262
//

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